LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 1 32 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.27393 -514.27393 7947.1703 -1003.3476 -1003.3476 25848.206 -514.27393 0 100 -515.54695 -515.54695 -215.78629 106.98157 -313.581 -440.75944 -515.54695 0 200 -515.55835 -515.55835 50.791464 69.861434 80.709204 1.8037532 -515.55835 0 300 -515.56006 -515.56006 -165.68016 -221.35164 -147.19039 -128.49846 -515.56006 0 400 -515.5602 -515.5602 2.2512167 -14.300828 9.8059256 11.248553 -515.5602 0 500 -515.56022 -515.56022 -1.4335946 -1.7054305 -1.9903726 -0.60498052 -515.56022 0 600 -515.5643 -515.5643 -90.290857 -14.027688 -24.891363 -231.95352 -515.5643 0 700 -515.97113 -515.97113 -148.95017 254.7694 -1120.8352 419.2153 -515.97113 0 800 -516.07666 -516.07666 -85.712117 659.61277 -374.75665 -541.99247 -516.07666 0 900 -516.12043 -516.12043 -103.69379 -21.575694 -18.492427 -271.01324 -516.12043 0 1000 -516.13203 -516.13203 -87.358721 -243.42367 -9.5594766 -9.093019 -516.13203 0 1100 -516.14237 -516.14237 56.401129 -49.991788 61.733469 157.4617 -516.14237 0 1200 -516.15593 -516.15593 38.91515 32.969503 57.098776 26.677171 -516.15593 0 1300 -516.15666 -516.15666 -68.97981 -98.80048 -117.60759 9.468634 -516.15666 0 1400 -516.1569 -516.1569 10.361081 23.458955 -22.265547 29.889835 -516.1569 0 1500 -516.15715 -516.15715 7.859209 14.217409 3.6608611 5.6993571 -516.15715 0 1600 -516.15723 -516.15723 5.9251303 -13.324529 14.2894 16.81052 -516.15723 0 1700 -516.15739 -516.15739 -3.7069133 3.2071552 -18.482162 4.1542665 -516.15739 0 1800 -516.15741 -516.15741 -0.33217554 11.641096 -10.170481 -2.4671417 -516.15741 0 1900 -516.15741 -516.15741 -3.6462492 -11.192818 2.544146 -2.2900753 -516.15741 0 2000 -516.15741 -516.15741 3.5470692 3.3857045 5.3222648 1.9332383 -516.15741 0 2100 -516.15741 -516.15741 0.13673145 -0.05758007 0.40957497 0.058199459 -516.15741 0 2200 -516.15742 -516.15742 0.39405765 -0.026458619 0.18948227 1.0191493 -516.15742 0 2300 -516.15742 -516.15742 -0.23511999 0.48170861 -0.4239303 -0.76313828 -516.15742 0 2400 -516.15742 -516.15742 -0.78981348 -0.83891457 -1.1753891 -0.35513677 -516.15742 0 2500 -516.15742 -516.15742 0.14126398 0.30981794 -0.12796092 0.24193493 -516.15742 0 2600 -516.15742 -516.15742 2.0747701e-05 -0.029701285 0.015665302 0.014098226 -516.15742 0 2700 -516.15742 -516.15742 0.00010437267 0.00010607933 -0.00018958226 0.00039662095 -516.15742 0 2800 -516.15742 -516.15742 2.6038605e-05 0.0001103605 -0.00021722527 0.00018498059 -516.15742 0 2858 -516.15742 -516.15742 5.4605012e-06 -7.8514033e-05 -3.9530813e-05 0.00013442635 -516.15742 0 Loop time of 3.63259 on 1 procs for 2858 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 = -514.273932251 -516.157415778 -516.157415778 Force two-norm initial, final = 22.7611 1.30364e-07 Force max component initial, final = 20.4055 1.06108e-07 Final line search alpha, max atom move = 1 1.06108e-07 Iterations, force evaluations = 2858 5713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6958 | 2.6958 | 2.6958 | 0.0 | 74.21 Neigh | 0.501 | 0.501 | 0.501 | 0.0 | 13.79 Comm | 0.12764 | 0.12764 | 0.12764 | 0.0 | 3.51 Output | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3075 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4299 ave 4299 max 4299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19611 ave 19611 max 19611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19611 Ave neighs/atom = 169.06 Neighbor list builds = 966 Dangerous builds = 566 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2858 -514.39842 -514.39842 7165.4623 3792.1504 -5565.3958 23269.632 -514.39842 0 2900 -515.45371 -515.45371 -1084.4356 -966.6666 -806.92651 -1479.7136 -515.45371 0 3000 -515.50418 -515.50418 -1019.5748 -1822.1409 -414.03677 -822.54665 -515.50418 0 3100 -516.03824 -516.03824 -7.9859483 -899.30413 -458.86305 1334.2093 -516.03824 0 3200 -516.12446 -516.12446 139.44204 -160.95745 676.63013 -97.346557 -516.12446 0 3300 -516.15695 -516.15695 -29.659253 -48.388856 -51.924197 11.335294 -516.15695 0 3400 -516.16835 -516.16835 159.92404 -82.110961 325.45686 236.42622 -516.16835 0 3500 -516.1774 -516.1774 -222.33562 -178.1496 -262.62307 -226.2342 -516.1774 0 3600 -516.18224 -516.18224 39.226677 233.86338 -70.135166 -46.04818 -516.18224 0 3700 -516.18417 -516.18417 21.789499 79.44684 30.499129 -44.577473 -516.18417 0 3800 -516.18735 -516.18735 -16.787611 13.627231 -25.594975 -38.395089 -516.18735 0 3900 -516.18864 -516.18864 21.629902 -7.5847908 50.511576 21.962921 -516.18864 0 4000 -516.19048 -516.19048 -110.74538 -78.284013 -117.55874 -136.39338 -516.19048 0 4100 -516.19056 -516.19056 8.0911054 13.509574 -17.842268 28.60601 -516.19056 0 4200 -516.19061 -516.19061 -0.084213496 2.3503766 1.3376345 -3.9406516 -516.19061 0 4300 -516.19062 -516.19062 -1.8725896 -2.5417449 0.033812069 -3.1098359 -516.19062 0 4400 -516.19063 -516.19063 -2.2353266 -1.755857 -8.2652765 3.3151538 -516.19063 0 4500 -516.19064 -516.19064 -1.2225562 -6.3522046 1.0436148 1.6409211 -516.19064 0 4600 -516.19064 -516.19064 3.043714 3.3815271 5.4761847 0.27343006 -516.19064 0 4700 -516.19064 -516.19064 1.0216419 -1.2531101 2.0675964 2.2504394 -516.19064 0 4800 -516.19064 -516.19064 0.48783429 -0.23216303 0.67152998 1.0241359 -516.19064 0 4900 -516.19064 -516.19064 0.42226145 0.44512499 0.70821494 0.11344443 -516.19064 0 5000 -516.19064 -516.19064 -0.30476711 -0.69499731 0.092902771 -0.3122068 -516.19064 0 5100 -516.19064 -516.19064 1.1716317 1.9012767 0.76793915 0.84567935 -516.19064 0 5200 -516.19064 -516.19064 -1.2880268 -1.5167224 -0.7590832 -1.5882749 -516.19064 0 5300 -516.19064 -516.19064 -0.93629697 -1.632654 -0.87045987 -0.30577699 -516.19064 0 5400 -516.19064 -516.19064 -0.11767474 0.50093705 -0.60452976 -0.24943151 -516.19064 0 5500 -516.19064 -516.19064 -0.040090828 -0.025151188 -0.029387017 -0.06573428 -516.19064 0 5515 -516.19064 -516.19064 -0.037621302 -0.058569606 -0.016163531 -0.03813077 -516.19064 0 Loop time of 5.0457 on 1 procs for 2657 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.398422425 -516.190642117 -516.190642117 Force two-norm initial, final = 21.1212 6.45136e-05 Force max component initial, final = 18.3761 4.6147e-05 Final line search alpha, max atom move = 1 4.6147e-05 Iterations, force evaluations = 2657 5310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.908 | 3.908 | 3.908 | 0.0 | 77.45 Neigh | 0.45122 | 0.45122 | 0.45122 | 0.0 | 8.94 Comm | 0.24666 | 0.24666 | 0.24666 | 0.0 | 4.89 Output | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4392 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 758 Dangerous builds = 421 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5515 -516.19064 -516.19064 -0.037621302 -0.058569606 -0.016163531 -0.03813077 -516.19064 0 5589 -516.19064 -516.19064 0.0022390495 0.0056996427 0.0004956924 0.0005218134 -516.19064 0 Loop time of 0.15767 on 1 procs for 74 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.190642117 -516.190642117 -516.190642117 Force two-norm initial, final = 6.22375e-05 4.65321e-06 Force max component initial, final = 4.6249e-05 4.50068e-06 Final line search alpha, max atom move = 1 4.50068e-06 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13289 | 0.13289 | 0.13289 | 0.0 | 84.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021346 | 0.0021346 | 0.0021346 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.05 Other | | 0.02257 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 5589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5589 -516.1739 -516.1739 78.386298 -540.66279 559.04117 216.78051 -516.1739 0 5600 -516.17413 -516.17413 -16.485816 -19.705881 -8.2064575 -21.54511 -516.17413 0 5700 -516.17416 -516.17416 1.049248 -0.51557816 0.95688862 2.7064336 -516.17416 0 5800 -516.17416 -516.17416 0.58277519 0.89370643 0.76760088 0.087018258 -516.17416 0 5900 -516.17416 -516.17416 0.44718725 0.77265419 0.46266797 0.10623958 -516.17416 0 6000 -516.17416 -516.17416 -0.0011811202 -0.0016353228 0.0048496262 -0.006757664 -516.17416 0 6002 -516.17416 -516.17416 0.13273583 0.24040916 0.0091962618 0.14860206 -516.17416 0 Loop time of 0.608343 on 1 procs for 413 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.173897438 -516.174157929 -516.174157929 Force two-norm initial, final = 0.640161 0.000223765 Force max component initial, final = 0.441442 0.000189899 Final line search alpha, max atom move = 1 0.000189899 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50227 | 0.50227 | 0.50227 | 0.0 | 82.56 Neigh | 0.038764 | 0.038764 | 0.038764 | 0.0 | 6.37 Comm | 0.029183 | 0.029183 | 0.029183 | 0.0 | 4.80 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.08 Other | | 0.03755 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 6002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6002 -516.13134 -516.13134 206.6812 -497.30087 558.19141 559.15306 -516.13134 0 6100 -516.13236 -516.13236 6.9815523 5.2350453 6.1735197 9.5360918 -516.13236 0 6200 -516.13237 -516.13237 0.11488194 0.28497449 0.60454555 -0.54487421 -516.13237 0 6300 -516.13237 -516.13237 0.061655041 -0.14203934 -0.45119135 0.77819581 -516.13237 0 6400 -516.13237 -516.13237 -0.00048568655 0.0065437099 0.06178563 -0.069786399 -516.13237 0 6500 -516.13237 -516.13237 0.018023444 0.018966801 0.025480274 0.0096232556 -516.13237 0 6600 -516.13237 -516.13237 2.5451126e-06 -3.4911332e-05 3.1220272e-05 1.1326398e-05 -516.13237 0 6631 -516.13237 -516.13237 -2.1537853e-05 -0.00017581347 7.499739e-05 3.6202521e-05 -516.13237 0 Loop time of 1.44398 on 1 procs for 629 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.131337152 -516.132368926 -516.132368926 Force two-norm initial, final = 0.752058 1.56876e-07 Force max component initial, final = 0.44155 1.38889e-07 Final line search alpha, max atom move = 1 1.38889e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1864 | 1.1864 | 1.1864 | 0.0 | 82.16 Neigh | 0.074601 | 0.074601 | 0.074601 | 0.0 | 5.17 Comm | 0.049673 | 0.049673 | 0.049673 | 0.0 | 3.44 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.05 Other | | 0.1324 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 6631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6631 -516.07559 -516.07559 290.04056 -407.05311 519.25913 757.91567 -516.07559 0 6700 -516.0773 -516.0773 -6.8036946 -7.3183487 -8.9800117 -4.1127235 -516.0773 0 6800 -516.07733 -516.07733 0.72919437 -0.74096317 1.7897572 1.1387891 -516.07733 0 6895 -516.07733 -516.07733 -0.054835465 -0.05268617 -0.043077878 -0.068742347 -516.07733 0 Loop time of 0.687829 on 1 procs for 264 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.075585643 -516.077331281 -516.077331281 Force two-norm initial, final = 0.818259 0.000104052 Force max component initial, final = 0.598576 5.42868e-05 Final line search alpha, max atom move = 1 5.42868e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5869 | 0.5869 | 0.5869 | 0.0 | 85.33 Neigh | 0.043512 | 0.043512 | 0.043512 | 0.0 | 6.33 Comm | 0.01102 | 0.01102 | 0.01102 | 0.0 | 1.60 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.05 Other | | 0.04598 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 6895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6895 -516.01792 -516.01792 333.2272 -279.55944 453.68696 825.55408 -516.01792 0 6900 -516.01922 -516.01922 -396.25566 -561.928 -147.25055 -479.58843 -516.01922 0 7000 -516.01991 -516.01991 -5.1096951 -4.4061975 -4.8563646 -6.0665232 -516.01991 0 7100 -516.01991 -516.01991 0.38629776 -0.18070568 1.3786441 -0.039045147 -516.01991 0 7200 -516.01991 -516.01991 0.64728257 0.73334151 0.58840552 0.6201007 -516.01991 0 7300 -516.01991 -516.01991 0.014737972 0.017250075 0.010631803 0.016332038 -516.01991 0 7363 -516.01991 -516.01991 0.0053361981 0.0041710242 0.0052072008 0.0066303692 -516.01991 0 Loop time of 0.978703 on 1 procs for 468 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.017923749 -516.019910582 -516.019910582 Force two-norm initial, final = 0.804973 7.44566e-06 Force max component initial, final = 0.652101 5.23702e-06 Final line search alpha, max atom move = 1 5.23702e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83812 | 0.83812 | 0.83812 | 0.0 | 85.64 Neigh | 0.042809 | 0.042809 | 0.042809 | 0.0 | 4.37 Comm | 0.044401 | 0.044401 | 0.044401 | 0.0 | 4.54 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.05 Other | | 0.0528 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7363 -515.9669 -515.9669 347.33223 -123.12959 373.4467 791.67957 -515.9669 0 7400 -515.96856 -515.96856 -36.623877 19.660384 -93.511161 -36.020853 -515.96856 0 7500 -515.96867 -515.96867 3.0446029 -0.30772641 13.354685 -3.9131499 -515.96867 0 7600 -515.96867 -515.96867 0.55908959 -1.6410242 -0.17017643 3.4884694 -515.96867 0 7700 -515.96867 -515.96867 0.021814246 0.58540573 0.029170357 -0.54913335 -515.96867 0 7800 -515.96867 -515.96867 0.0062466947 -0.01536453 0.086623664 -0.052519049 -515.96867 0 7898 -515.96867 -515.96867 -0.00012719016 5.2342321e-05 0.0001489823 -0.00058289509 -515.96867 0 Loop time of 1.21348 on 1 procs for 535 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.966903697 -515.968672021 -515.968672021 Force two-norm initial, final = 0.726346 1.32457e-06 Force max component initial, final = 0.625464 4.60503e-07 Final line search alpha, max atom move = 1 4.60503e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0438 | 1.0438 | 1.0438 | 0.0 | 86.01 Neigh | 0.034439 | 0.034439 | 0.034439 | 0.0 | 2.84 Comm | 0.032516 | 0.032516 | 0.032516 | 0.0 | 2.68 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.05 Other | | 0.102 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7898 -515.92859 -515.92859 345.20983 58.709367 287.68128 689.23885 -515.92859 0 7900 -515.92868 -515.92868 3.4132783 101.11803 41.41553 -132.29372 -515.92868 0 8000 -515.92988 -515.92988 -1.5075127 -3.0332997 1.3702373 -2.8594756 -515.92988 0 8100 -515.92989 -515.92989 -1.2286488 0.05109141 -1.7739892 -1.9630485 -515.92989 0 8200 -515.92989 -515.92989 -0.58692521 -0.89025894 -0.29759658 -0.57292009 -515.92989 0 8300 -515.92989 -515.92989 0.29953893 0.26558837 0.40309023 0.22993819 -515.92989 0 8400 -515.92989 -515.92989 0.0021168798 -0.05337397 0.012038469 0.04768614 -515.92989 0 8500 -515.92989 -515.92989 -0.0014116351 -0.0018662836 0.003730743 -0.0060993648 -515.92989 0 8517 -515.92989 -515.92989 -0.00042604107 -0.0010225871 -0.00069794012 0.00044240403 -515.92989 0 Loop time of 1.37527 on 1 procs for 619 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.928590199 -515.92988685 -515.92988685 Force two-norm initial, final = 0.61523 1.24286e-06 Force max component initial, final = 0.544642 8.08211e-07 Final line search alpha, max atom move = 1 8.08211e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2307 | 1.2307 | 1.2307 | 0.0 | 89.49 Neigh | 0.04745 | 0.04745 | 0.04745 | 0.0 | 3.45 Comm | 0.019988 | 0.019988 | 0.019988 | 0.0 | 1.45 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.05 Other | | 0.07625 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8517 -515.90437 -515.90437 163.22238 -127.94769 167.39416 450.22065 -515.90437 0 8600 -515.90486 -515.90486 1.6601331 0.56488224 -15.548734 19.964251 -515.90486 0 8700 -515.90487 -515.90487 -1.1919814 -0.64458737 -0.97253106 -1.9588256 -515.90487 0 8800 -515.90487 -515.90487 -0.11511974 -0.091815639 0.072477574 -0.32602115 -515.90487 0 8900 -515.90487 -515.90487 -0.0021887039 0.002386765 -0.0051740041 -0.0037788725 -515.90487 0 9000 -515.90487 -515.90487 -0.00016930964 -0.00016400072 -0.0001823157 -0.0001616125 -515.90487 0 9100 -515.90487 -515.90487 2.9690666e-07 -2.0392336e-06 4.6589033e-06 -1.7289497e-06 -515.90487 0 9130 -515.90487 -515.90487 1.5380088e-08 4.6247023e-08 -3.7071115e-07 3.7060439e-07 -515.90487 0 Loop time of 1.41708 on 1 procs for 613 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.904366345 -515.904865831 -515.904865831 Force two-norm initial, final = 0.405212 4.25113e-10 Force max component initial, final = 0.355842 2.93025e-10 Final line search alpha, max atom move = 1 2.93025e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2022 | 1.2022 | 1.2022 | 0.0 | 84.83 Neigh | 0.065644 | 0.065644 | 0.065644 | 0.0 | 4.63 Comm | 0.020983 | 0.020983 | 0.020983 | 0.0 | 1.48 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.05 Other | | 0.1274 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9130 -515.89143 -515.89143 92.3231 -58.894833 74.309961 261.55417 -515.89143 0 9200 -515.89156 -515.89156 -4.2954583 -3.3417164 -6.6034609 -2.9411977 -515.89156 0 9300 -515.89156 -515.89156 0.20514052 -0.28541089 0.81262326 0.088209186 -515.89156 0 9400 -515.89156 -515.89156 0.73997765 0.46417499 0.87654301 0.87921496 -515.89156 0 9500 -515.89156 -515.89156 0.0016392252 -0.069034552 0.09816992 -0.024217693 -515.89156 0 9600 -515.89156 -515.89156 0.011904723 0.0089545632 0.016783592 0.0099760133 -515.89156 0 9700 -515.89156 -515.89156 5.1714744e-05 -7.5336555e-05 0.00026467668 -3.4195897e-05 -515.89156 0 9777 -515.89156 -515.89156 3.6793123e-06 1.9007438e-06 1.0506902e-05 -1.3697087e-06 -515.89156 0 Loop time of 0.778315 on 1 procs for 647 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.891430333 -515.891563576 -515.891563576 Force two-norm initial, final = 0.224564 9.09379e-09 Force max component initial, final = 0.206746 8.30566e-09 Final line search alpha, max atom move = 1 8.30566e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6725 | 0.6725 | 0.6725 | 0.0 | 86.40 Neigh | 0.029366 | 0.029366 | 0.029366 | 0.0 | 3.77 Comm | 0.01878 | 0.01878 | 0.01878 | 0.0 | 2.41 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.08 Other | | 0.05689 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 9777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9777 -515.89054 -515.89054 34.994966 40.740406 -13.23942 77.483912 -515.89054 0 9800 -515.89055 -515.89055 3.25975 10.756431 6.0866189 -7.0638004 -515.89055 0 9900 -515.89055 -515.89055 -0.026109571 -0.049616246 -0.1580495 0.12933704 -515.89055 0 9925 -515.89055 -515.89055 0.015184453 0.1109984 -0.050228681 -0.015216359 -515.89055 0 Loop time of 0.148576 on 1 procs for 148 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 = -515.890544474 -515.890553404 -515.890553404 Force two-norm initial, final = 0.071181 0.000131675 Force max component initial, final = 0.0612506 8.77443e-05 Final line search alpha, max atom move = 1 8.77443e-05 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1283 | 0.1283 | 0.1283 | 0.0 | 86.35 Neigh | 0.0034153 | 0.0034153 | 0.0034153 | 0.0 | 2.30 Comm | 0.0041139 | 0.0041139 | 0.0041139 | 0.0 | 2.77 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.09 Other | | 0.01258 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9925 -515.90131 -515.90131 -17.968592 138.96993 -97.645164 -95.230538 -515.90131 0 10000 -515.90142 -515.90142 -0.19297974 -0.10420726 -0.077310566 -0.39742141 -515.90142 0 10100 -515.90142 -515.90142 -0.086790164 -0.13851336 -0.35689978 0.23504265 -515.90142 0 10200 -515.90142 -515.90142 0.26315677 0.2338364 0.15115311 0.40448079 -515.90142 0 10300 -515.90142 -515.90142 0.019079187 -0.079310627 0.14767502 -0.011126828 -515.90142 0 10400 -515.90142 -515.90142 0.0006467723 0.0024547971 0.0016621342 -0.0021766144 -515.90142 0 10487 -515.90142 -515.90142 -1.8146856e-06 -1.1222157e-05 6.2891902e-06 -5.1108991e-07 -515.90142 0 Loop time of 0.683578 on 1 procs for 562 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.901307151 -515.901422469 -515.901422469 Force two-norm initial, final = 0.165115 2.61293e-08 Force max component initial, final = 0.109857 8.87064e-09 Final line search alpha, max atom move = 1 8.87064e-09 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61276 | 0.61276 | 0.61276 | 0.0 | 89.64 Neigh | 0.00611 | 0.00611 | 0.00611 | 0.0 | 0.89 Comm | 0.015416 | 0.015416 | 0.015416 | 0.0 | 2.26 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.08 Other | | 0.04861 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10487 -515.92393 -515.92393 -175.39571 -16.333305 -201.40685 -308.44697 -515.92393 0 10500 -515.92441 -515.92441 2.1002407 18.328766 -81.025805 68.997761 -515.92441 0 10600 -515.92448 -515.92448 -0.54185888 -0.40883391 -0.66467962 -0.5520631 -515.92448 0 10700 -515.92448 -515.92448 -0.53466401 -1.9648874 -1.2157053 1.5766006 -515.92448 0 10800 -515.92448 -515.92448 -0.086102358 -0.16631108 0.131749 -0.223745 -515.92448 0 10900 -515.92448 -515.92448 3.5539742e-05 -0.001478978 0.00045035025 0.001135247 -515.92448 0 11000 -515.92448 -515.92448 2.9629692e-06 2.4878445e-06 4.074301e-06 2.326762e-06 -515.92448 0 11036 -515.92448 -515.92448 -2.7754348e-09 4.0038372e-08 3.1999697e-08 -8.0364373e-08 -515.92448 0 Loop time of 0.701559 on 1 procs for 549 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.923932149 -515.924484311 -515.924484311 Force two-norm initial, final = 0.315561 9.07201e-11 Force max component initial, final = 0.243827 6.35263e-11 Final line search alpha, max atom move = 1 6.35263e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60998 | 0.60998 | 0.60998 | 0.0 | 86.95 Neigh | 0.024702 | 0.024702 | 0.024702 | 0.0 | 3.52 Comm | 0.016945 | 0.016945 | 0.016945 | 0.0 | 2.42 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.07 Other | | 0.04931 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11036 -515.96008 -515.96008 -216.85597 56.992187 -281.73204 -425.82804 -515.96008 0 11100 -515.96104 -515.96104 3.282745 -2.7371683 4.0874617 8.4979417 -515.96104 0 11200 -515.96106 -515.96106 0.86764039 -0.44958945 2.5931973 0.4593133 -515.96106 0 11300 -515.96106 -515.96106 0.17010985 0.088713103 0.37654934 0.04506712 -515.96106 0 11400 -515.96106 -515.96106 -0.029148262 -0.68069628 0.36116188 0.23208961 -515.96106 0 11454 -515.96106 -515.96106 -0.00095282626 -0.0014890489 0.0027838887 -0.0041533186 -515.96106 0 Loop time of 0.610398 on 1 procs for 418 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.960077309 -515.961056487 -515.961056487 Force two-norm initial, final = 0.435691 1.15426e-05 Force max component initial, final = 0.336578 3.28278e-06 Final line search alpha, max atom move = 1 3.28278e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53021 | 0.53021 | 0.53021 | 0.0 | 86.86 Neigh | 0.01929 | 0.01929 | 0.01929 | 0.0 | 3.16 Comm | 0.01886 | 0.01886 | 0.01886 | 0.0 | 3.09 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.08 Other | | 0.04149 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 11454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11454 -516.00488 -516.00488 -196.62863 215.77023 -347.75234 -457.90377 -516.00488 0 11500 -516.00603 -516.00603 -19.1831 -10.065732 -19.637123 -27.846446 -516.00603 0 11600 -516.00606 -516.00606 0.54584979 0.33978841 1.3656131 -0.067852184 -516.00606 0 11700 -516.00607 -516.00607 -1.3378772 -2.0799642 -2.0512072 0.11753986 -516.00607 0 11800 -516.00607 -516.00607 -0.085330849 -0.089929019 0.034797909 -0.20086144 -516.00607 0 11900 -516.00607 -516.00607 9.9912149e-05 0.00043844678 -0.00025255209 0.00011384176 -516.00607 0 12000 -516.00607 -516.00607 -9.6212175e-07 -9.6531352e-07 -9.2059309e-07 -1.0004587e-06 -516.00607 0 12030 -516.00607 -516.00607 -5.9309317e-08 3.9230562e-07 -3.4586222e-07 -2.2437135e-07 -516.00607 0 Loop time of 0.595103 on 1 procs for 576 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.004875784 -516.006065252 -516.006065252 Force two-norm initial, final = 0.51524 4.85507e-10 Force max component initial, final = 0.361879 3.09962e-10 Final line search alpha, max atom move = 1 3.09962e-10 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49867 | 0.49867 | 0.49867 | 0.0 | 83.80 Neigh | 0.030481 | 0.030481 | 0.030481 | 0.0 | 5.12 Comm | 0.017471 | 0.017471 | 0.017471 | 0.0 | 2.94 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.10 Other | | 0.0478 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12030 -516.05129 -516.05129 -152.54571 352.16339 -404.01063 -405.7899 -516.05129 0 12100 -516.05237 -516.05237 -1.3650328 0.2402929 0.16511677 -4.5005079 -516.05237 0 12200 -516.05239 -516.05239 -0.87417179 0.8519076 -1.6383387 -1.8360842 -516.05239 0 12300 -516.05239 -516.05239 0.27350684 0.0096622924 0.38857419 0.42228403 -516.05239 0 12400 -516.05239 -516.05239 -0.0028344798 0.040274056 -0.042464844 -0.0063126514 -516.05239 0 12473 -516.05239 -516.05239 8.2458833e-06 -0.0019618126 -0.00079343997 0.0027799903 -516.05239 0 Loop time of 0.482664 on 1 procs for 443 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.051293592 -516.05238859 -516.05238859 Force two-norm initial, final = 0.556592 2.77879e-06 Force max component initial, final = 0.320651 2.1968e-06 Final line search alpha, max atom move = 1 2.1968e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40293 | 0.40293 | 0.40293 | 0.0 | 83.48 Neigh | 0.025521 | 0.025521 | 0.025521 | 0.0 | 5.29 Comm | 0.014013 | 0.014013 | 0.014013 | 0.0 | 2.90 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.11 Other | | 0.03962 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12473 -516.0904 -516.0904 -73.617898 464.41267 -443.1328 -242.13356 -516.0904 0 12500 -516.09104 -516.09104 35.787807 -2.8990242 81.229835 29.032612 -516.09104 0 12600 -516.09107 -516.09107 -0.20021634 -1.2553813 3.148496 -2.4937637 -516.09107 0 12700 -516.09107 -516.09107 -0.85066939 -0.42246628 -1.4234901 -0.70605177 -516.09107 0 12800 -516.09107 -516.09107 0.49825748 1.4278519 0.050795594 0.016124956 -516.09107 0 12900 -516.09107 -516.09107 0.031939046 -0.0072700303 0.091730672 0.011356498 -516.09107 0 13000 -516.09107 -516.09107 0.00023829055 -0.00020094108 0.00039976081 0.00051605192 -516.09107 0 13028 -516.09107 -516.09107 0.00012731457 0.00031083206 -3.2829727e-05 0.00010394138 -516.09107 0 Loop time of 0.896416 on 1 procs for 555 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.090402754 -516.091066226 -516.091066226 Force two-norm initial, final = 0.557538 1.15226e-06 Force max component initial, final = 0.366934 2.65855e-07 Final line search alpha, max atom move = 1 2.65855e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79989 | 0.79989 | 0.79989 | 0.0 | 89.23 Neigh | 0.014682 | 0.014682 | 0.014682 | 0.0 | 1.64 Comm | 0.016879 | 0.016879 | 0.016879 | 0.0 | 1.88 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.07 Other | | 0.06426 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 13028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13028 -516.11198 -516.11198 48.555445 546.96561 -456.25808 54.958809 -516.11198 0 13100 -516.11218 -516.11218 0.58105883 0.72569576 0.12812636 0.88935437 -516.11218 0 13194 -516.11218 -516.11218 0.012609163 0.018659501 -0.017480847 0.036648835 -516.11218 0 Loop time of 0.218415 on 1 procs for 166 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.111982703 -516.112182598 -516.112182598 Force two-norm initial, final = 0.567802 5.53265e-05 Force max component initial, final = 0.432135 2.89552e-05 Final line search alpha, max atom move = 1 2.89552e-05 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19714 | 0.19714 | 0.19714 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049472 | 0.0049472 | 0.0049472 | 0.0 | 2.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.08 Other | | 0.01613 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 13194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13194 -516.10626 -516.10626 -30.490432 443.22553 -484.5404 -50.156429 -516.10626 0 13200 -516.10635 -516.10635 -23.787403 -13.582677 -25.632118 -32.147413 -516.10635 0 13300 -516.10635 -516.10635 0.1220734 0.032629167 0.19667581 0.13691523 -516.10635 0 13384 -516.10635 -516.10635 -0.071487505 -0.086216078 -0.069191809 -0.059054629 -516.10635 0 Loop time of 0.323632 on 1 procs for 190 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.106258882 -516.106352255 -516.106352255 Force two-norm initial, final = 0.520593 0.000112501 Force max component initial, final = 0.382825 6.81006e-05 Final line search alpha, max atom move = 1 6.81006e-05 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2713 | 0.2713 | 0.2713 | 0.0 | 83.83 Neigh | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.37 Comm | 0.021895 | 0.021895 | 0.021895 | 0.0 | 6.77 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.06 Other | | 0.02899 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 13384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13384 -516.06565 -516.06565 51.015624 383.14861 -462.50681 232.40507 -516.06565 0 13400 -516.06627 -516.06627 -7.5112158 -24.289508 4.0282739 -2.2724133 -516.06627 0 13500 -516.0663 -516.0663 1.6108397 0.10293014 5.4903843 -0.76079545 -516.0663 0 13600 -516.0663 -516.0663 0.37552131 0.20283597 0.80493506 0.1187929 -516.0663 0 13700 -516.0663 -516.0663 0.066983615 -0.068257757 0.39114338 -0.12193478 -516.0663 0 13800 -516.0663 -516.0663 0.00035460216 0.00033758213 0.0010317465 -0.00030552217 -516.0663 0 13900 -516.0663 -516.0663 5.4126055e-05 5.3990975e-05 5.4306131e-05 5.408106e-05 -516.0663 0 14000 -516.0663 -516.0663 -7.6123718e-09 -1.1787433e-08 -1.5598332e-08 4.54865e-09 -516.0663 0 14041 -516.0663 -516.0663 2.5408848e-09 2.6074089e-08 -7.0822206e-09 -1.1369214e-08 -516.0663 0 Loop time of 0.911141 on 1 procs for 657 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.065652176 -516.066297395 -516.066297395 Force two-norm initial, final = 0.526038 2.41011e-11 Force max component initial, final = 0.365411 2.05975e-11 Final line search alpha, max atom move = 1 2.05975e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80021 | 0.80021 | 0.80021 | 0.0 | 87.83 Neigh | 0.013713 | 0.013713 | 0.013713 | 0.0 | 1.51 Comm | 0.035327 | 0.035327 | 0.035327 | 0.0 | 3.88 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.08 Other | | 0.06102 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 14041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14041 -515.98675 -515.98675 257.14355 347.13573 -388.33307 812.62799 -515.98675 0 14100 -515.98972 -515.98972 20.55516 21.832702 13.79149 26.041288 -515.98972 0 14200 -515.9898 -515.9898 -0.26097744 -0.35223253 -0.45742856 0.026728771 -515.9898 0 14300 -515.9898 -515.9898 -0.10171114 0.00096071147 -0.32418478 0.018090664 -515.9898 0 14338 -515.9898 -515.9898 -0.050497861 0.085923781 -0.085953884 -0.15146348 -515.9898 0 Loop time of 0.49508 on 1 procs for 297 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.986745359 -515.989796246 -515.989796246 Force two-norm initial, final = 0.8127 0.000154464 Force max component initial, final = 0.642055 0.000119658 Final line search alpha, max atom move = 1 0.000119658 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40648 | 0.40648 | 0.40648 | 0.0 | 82.10 Neigh | 0.031385 | 0.031385 | 0.031385 | 0.0 | 6.34 Comm | 0.011373 | 0.011373 | 0.011373 | 0.0 | 2.30 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.07 Other | | 0.0454 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14338 -515.87525 -515.87525 444.47844 275.47452 -290.46736 1348.4282 -515.87525 0 14400 -515.88195 -515.88195 -5.1171962 -0.99756082 -9.0438188 -5.310209 -515.88195 0 14500 -515.88207 -515.88207 -6.0205132 -14.823501 -3.9232998 0.68526149 -515.88207 0 14600 -515.88207 -515.88207 -0.019191583 -0.063011592 1.2982294 -1.2927925 -515.88207 0 14653 -515.88207 -515.88207 0.022682006 0.014050161 0.045283164 0.0087126939 -515.88207 0 Loop time of 0.710709 on 1 procs for 315 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.875246103 -515.882070779 -515.882070779 Force two-norm initial, final = 1.18694 5.36001e-05 Force max component initial, final = 1.06557 3.57994e-05 Final line search alpha, max atom move = 1 3.57994e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55725 | 0.55725 | 0.55725 | 0.0 | 78.41 Neigh | 0.101 | 0.101 | 0.101 | 0.0 | 14.21 Comm | 0.011191 | 0.011191 | 0.011191 | 0.0 | 1.57 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.05 Other | | 0.04088 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14653 -515.74325 -515.74325 592.15957 195.69698 -184.36914 1765.1509 -515.74325 0 14700 -515.75346 -515.75346 -9.276936 -5.5351617 -33.854874 11.559227 -515.75346 0 14800 -515.75382 -515.75382 -13.85193 -2.7215393 -29.906575 -8.9276764 -515.75382 0 14900 -515.75383 -515.75383 0.92201585 1.7749093 -1.2278244 2.2189626 -515.75383 0 15000 -515.75383 -515.75383 -0.68244503 -1.6525342 -0.046866193 -0.34793473 -515.75383 0 15100 -515.75383 -515.75383 0.0083216722 0.024160099 0.0026377538 -0.0018328361 -515.75383 0 15174 -515.75383 -515.75383 0.0025327035 0.0019275818 0.0016967921 0.0039737367 -515.75383 0 Loop time of 1.09017 on 1 procs for 521 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.74325164 -515.753831003 -515.753831003 Force two-norm initial, final = 1.50324 3.74465e-06 Force max component initial, final = 1.39529 3.14065e-06 Final line search alpha, max atom move = 1 3.14065e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79795 | 0.79795 | 0.79795 | 0.0 | 73.20 Neigh | 0.15075 | 0.15075 | 0.15075 | 0.0 | 13.83 Comm | 0.049208 | 0.049208 | 0.049208 | 0.0 | 4.51 Output | 0.015737 | 0.015737 | 0.015737 | 0.0 | 1.44 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.05 Other | | 0.07598 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15174 -515.6045 -515.6045 692.17893 135.39987 -82.899422 2024.0363 -515.6045 0 15200 -515.61648 -515.61648 82.831007 266.44099 73.576966 -91.524934 -515.61648 0 15300 -515.6176 -515.6176 11.296917 -6.8748247 15.743271 25.022305 -515.6176 0 15400 -515.6176 -515.6176 -6.0755305 -7.5742612 -5.3739485 -5.278382 -515.6176 0 15500 -515.61761 -515.61761 0.062454963 -0.26026179 -0.34848641 0.79611308 -515.61761 0 15600 -515.61761 -515.61761 -0.095087844 -0.07336097 -0.12142881 -0.090473753 -515.61761 0 15700 -515.61761 -515.61761 -0.00024566691 -0.00019865105 -0.0003114874 -0.00022686228 -515.61761 0 15793 -515.61761 -515.61761 1.7471175e-06 8.1661188e-06 -6.5413332e-06 3.616567e-06 -515.61761 0 Loop time of 0.984466 on 1 procs for 619 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.604499696 -515.617605382 -515.617605382 Force two-norm initial, final = 1.70507 1.18661e-08 Force max component initial, final = 1.60057 6.46146e-09 Final line search alpha, max atom move = 1 6.46146e-09 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81899 | 0.81899 | 0.81899 | 0.0 | 83.19 Neigh | 0.034576 | 0.034576 | 0.034576 | 0.0 | 3.51 Comm | 0.036172 | 0.036172 | 0.036172 | 0.0 | 3.67 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.07 Other | | 0.09395 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 79 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 : 15793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15793 -515.47085 -515.47085 750.02374 113.97157 8.3908769 2127.7088 -515.47085 0 15800 -515.48081 -515.48081 59.467033 -346.93631 -334.18764 859.52505 -515.48081 0 15900 -515.48471 -515.48471 1.1934573 -68.202485 86.833326 -15.05047 -515.48471 0 16000 -515.48479 -515.48479 -0.22948273 0.20381684 7.9508045 -8.8430695 -515.48479 0 16100 -515.48479 -515.48479 0.78309347 2.4517022 -0.42524404 0.32282219 -515.48479 0 16200 -515.48479 -515.48479 -0.088571592 0.21458504 -0.62413539 0.14383557 -515.48479 0 16300 -515.48479 -515.48479 0.038007223 0.1433622 -0.097308145 0.06796761 -515.48479 0 16400 -515.48479 -515.48479 0.13540049 0.033644168 0.22959831 0.14295901 -515.48479 0 16500 -515.48479 -515.48479 -0.18425624 -0.020553992 0.1434691 -0.67568383 -515.48479 0 16600 -515.48479 -515.48479 -0.005201316 -0.0052005325 -0.0086414713 -0.0017619442 -515.48479 0 16636 -515.48479 -515.48479 -0.00032330192 0.0016229376 -0.001330495 -0.0012623484 -515.48479 0 Loop time of 1.155 on 1 procs for 843 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.470848067 -515.484790719 -515.484790719 Force two-norm initial, final = 1.78566 1.94734e-06 Force max component initial, final = 1.68336 1.28483e-06 Final line search alpha, max atom move = 1 1.28483e-06 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93871 | 0.93871 | 0.93871 | 0.0 | 81.27 Neigh | 0.049351 | 0.049351 | 0.049351 | 0.0 | 4.27 Comm | 0.042478 | 0.042478 | 0.042478 | 0.0 | 3.68 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.07 Other | | 0.1235 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 16636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16636 -515.34785 -515.34785 613.25834 -124.15675 -40.559974 2004.4918 -515.34785 0 16700 -515.35971 -515.35971 -26.022145 68.499406 -95.820761 -50.74508 -515.35971 0 16800 -515.35991 -515.35991 -0.55996621 -3.4852176 2.1440354 -0.33871641 -515.35991 0 16900 -515.35992 -515.35992 0.76416668 -0.58140097 1.4333881 1.440513 -515.35992 0 17000 -515.35992 -515.35992 -0.67303328 -0.60130767 -0.95397774 -0.46381445 -515.35992 0 17100 -515.35992 -515.35992 0.22034645 0.10266639 0.60731934 -0.048946361 -515.35992 0 17200 -515.35992 -515.35992 0.1439062 -0.048457877 0.33190984 0.14826663 -515.35992 0 17300 -515.35992 -515.35992 0.14900797 0.063159254 0.055605256 0.32825939 -515.35992 0 17344 -515.35992 -515.35992 0.00082219925 -0.0074481805 -0.0081052439 0.018020022 -515.35992 0 Loop time of 1.44641 on 1 procs for 708 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.347847872 -515.359916439 -515.359916439 Force two-norm initial, final = 1.68103 2.51821e-05 Force max component initial, final = 1.58672 1.42625e-05 Final line search alpha, max atom move = 1 1.42625e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2096 | 1.2096 | 1.2096 | 0.0 | 83.63 Neigh | 0.11931 | 0.11931 | 0.11931 | 0.0 | 8.25 Comm | 0.036704 | 0.036704 | 0.036704 | 0.0 | 2.54 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.06 Other | | 0.07983 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 17344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17344 -515.23476 -515.23476 582.38264 -140.37995 2.0975424 1885.4303 -515.23476 0 17400 -515.24497 -515.24497 37.165102 187.78976 24.597015 -100.89147 -515.24497 0 17500 -515.24527 -515.24527 -13.437711 -23.816008 -4.0649835 -12.432141 -515.24527 0 17600 -515.24528 -515.24528 -2.4104467 -2.7507161 -1.7999248 -2.6806992 -515.24528 0 17700 -515.24528 -515.24528 -0.47996267 -0.29315785 -0.62478324 -0.52194693 -515.24528 0 17800 -515.24528 -515.24528 -0.28085114 -0.050492632 -0.30583066 -0.48623014 -515.24528 0 17900 -515.24528 -515.24528 -0.0082123291 -0.0016369188 -0.0091707096 -0.013829359 -515.24528 0 17980 -515.24528 -515.24528 -0.0018863477 -0.0029446587 -0.0023472434 -0.00036714091 -515.24528 0 Loop time of 0.976269 on 1 procs for 636 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.23476299 -515.245278579 -515.245278579 Force two-norm initial, final = 1.58015 5.55997e-06 Force max component initial, final = 1.49315 2.33338e-06 Final line search alpha, max atom move = 1 2.33338e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79556 | 0.79556 | 0.79556 | 0.0 | 81.49 Neigh | 0.08418 | 0.08418 | 0.08418 | 0.0 | 8.62 Comm | 0.037694 | 0.037694 | 0.037694 | 0.0 | 3.86 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.07 Other | | 0.05802 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17980 -515.13525 -515.13525 536.22825 -132.85519 34.930123 1706.6098 -515.13525 0 18000 -515.14278 -515.14278 -54.5907 -58.891005 -50.138285 -54.742811 -515.14278 0 18100 -515.1438 -515.1438 28.084674 20.974075 39.513266 23.766681 -515.1438 0 18200 -515.14382 -515.14382 -0.085216025 1.5006084 4.4115346 -6.1677911 -515.14382 0 18300 -515.14382 -515.14382 0.89620464 0.90135458 -0.0068570501 1.7941164 -515.14382 0 18400 -515.14382 -515.14382 -0.6270766 -0.89272686 -0.78914947 -0.19935346 -515.14382 0 18500 -515.14382 -515.14382 -0.016185846 0.066149528 -0.11035562 -0.0043514444 -515.14382 0 18600 -515.14382 -515.14382 -0.010157832 -0.011357872 -0.0062489348 -0.01286669 -515.14382 0 18698 -515.14382 -515.14382 -1.753631e-06 9.4025559e-06 3.0040848e-05 -4.4704297e-05 -515.14382 0 Loop time of 1.29167 on 1 procs for 718 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.135249157 -515.143820412 -515.143820412 Force two-norm initial, final = 1.42959 2.21757e-07 Force max component initial, final = 1.35214 4.96181e-08 Final line search alpha, max atom move = 1 4.96181e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0886 | 1.0886 | 1.0886 | 0.0 | 84.28 Neigh | 0.073283 | 0.073283 | 0.073283 | 0.0 | 5.67 Comm | 0.022543 | 0.022543 | 0.022543 | 0.0 | 1.75 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.06 Other | | 0.1064 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 18698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18698 -515.05053 -515.05053 483.69535 -105.09423 61.912689 1494.2676 -515.05053 0 18700 -515.05096 -515.05096 78.875716 238.91447 217.19779 -219.48511 -515.05096 0 18800 -515.05709 -515.05709 -6.8457939 11.537495 -15.039747 -17.03513 -515.05709 0 18900 -515.05712 -515.05712 -4.103034 -2.2557009 -8.1097893 -1.9436117 -515.05712 0 19000 -515.05712 -515.05712 3.7748207 1.9451738 6.4600988 2.9191894 -515.05712 0 19100 -515.05712 -515.05712 -0.0031333468 -0.0088309062 0.00055227105 -0.0011214053 -515.05712 0 19200 -515.05712 -515.05712 -8.6231338e-06 -3.2520645e-05 2.9243793e-05 -2.2592549e-05 -515.05712 0 19300 -515.05712 -515.05712 -5.1467037e-08 2.1477096e-08 -1.2481022e-07 -5.1067992e-08 -515.05712 0 19322 -515.05712 -515.05712 1.1016029e-07 1.7092668e-07 1.3901397e-07 2.0540232e-08 -515.05712 0 Loop time of 0.691509 on 1 procs for 624 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 = -515.050534834 -515.057124166 -515.057124166 Force two-norm initial, final = 1.25096 1.85275e-10 Force max component initial, final = 1.1844 1.35546e-10 Final line search alpha, max atom move = 1 1.35546e-10 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56212 | 0.56212 | 0.56212 | 0.0 | 81.29 Neigh | 0.053023 | 0.053023 | 0.053023 | 0.0 | 7.67 Comm | 0.020842 | 0.020842 | 0.020842 | 0.0 | 3.01 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.09 Other | | 0.05474 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 19322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19322 -514.98119 -514.98119 430.40376 -60.657566 85.405655 1266.4632 -514.98119 0 19400 -514.98594 -514.98594 13.998563 27.42974 59.788049 -45.2221 -514.98594 0 19500 -514.98597 -514.98597 1.9308455 1.1162987 1.2024523 3.4737855 -514.98597 0 19600 -514.98597 -514.98597 0.024700053 0.026206195 0.0274297 0.020464264 -514.98597 0 19666 -514.98597 -514.98597 0.0012562634 0.001423312 0.0012536393 0.0010918388 -514.98597 0 Loop time of 0.744787 on 1 procs for 344 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.981190274 -514.985969952 -514.985969952 Force two-norm initial, final = 1.05978 2.39957e-06 Force max component initial, final = 1.00423 1.12907e-06 Final line search alpha, max atom move = 1 1.12907e-06 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62133 | 0.62133 | 0.62133 | 0.0 | 83.42 Neigh | 0.061082 | 0.061082 | 0.061082 | 0.0 | 8.20 Comm | 0.032022 | 0.032022 | 0.032022 | 0.0 | 4.30 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.05 Other | | 0.02995 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 19666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19666 -514.9275 -514.9275 381.05143 -0.84962306 107.98524 1036.0187 -514.9275 0 19700 -514.93053 -514.93053 38.438996 59.3674 40.285632 15.663954 -514.93053 0 19800 -514.93074 -514.93074 -1.6110378 -3.8413635 -4.9530314 3.9612816 -514.93074 0 19900 -514.93074 -514.93074 2.2827941 3.1460974 0.70686074 2.9954243 -514.93074 0 20000 -514.93074 -514.93074 -0.13759471 -0.51476003 -0.070611586 0.17258748 -514.93074 0 20100 -514.93074 -514.93074 0.09803141 -0.28268658 0.47631392 0.1004669 -514.93074 0 20200 -514.93074 -514.93074 0.038424994 0.025818822 0.14767563 -0.058219468 -514.93074 0 20300 -514.93074 -514.93074 0.055506348 0.015920304 0.04783172 0.10276702 -514.93074 0 20386 -514.93074 -514.93074 0.025021705 0.028575216 0.0083834596 0.038106441 -514.93074 0 Loop time of 1.68183 on 1 procs for 720 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.92749755 -514.930744032 -514.930744032 Force two-norm initial, final = 0.868127 5.08873e-05 Force max component initial, final = 0.821791 3.02275e-05 Final line search alpha, max atom move = 1 3.02275e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4067 | 1.4067 | 1.4067 | 0.0 | 83.64 Neigh | 0.053015 | 0.053015 | 0.053015 | 0.0 | 3.15 Comm | 0.048988 | 0.048988 | 0.048988 | 0.0 | 2.91 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.05 Other | | 0.1721 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20386 -514.88933 -514.88933 279.583 45.878391 24.436393 768.4342 -514.88933 0 20400 -514.89086 -514.89086 72.676285 64.922002 -35.81626 188.92311 -514.89086 0 20500 -514.89112 -514.89112 1.657151 2.5225148 2.6875414 -0.23860338 -514.89112 0 20600 -514.89112 -514.89112 0.7278065 0.72144057 0.47218905 0.98978989 -514.89112 0 20700 -514.89112 -514.89112 0.023547433 0.0035193708 0.012731712 0.054391216 -514.89112 0 20800 -514.89112 -514.89112 -0.23930812 -0.2492013 -0.1641865 -0.30453655 -514.89112 0 20900 -514.89112 -514.89112 -0.00015023265 -0.00075849484 -0.00029501691 0.0006028138 -514.89112 0 20931 -514.89112 -514.89112 3.6926257e-05 6.6025565e-05 9.1362918e-05 -4.6609712e-05 -514.89112 0 Loop time of 0.949129 on 1 procs for 545 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.88932623 -514.891122755 -514.891122755 Force two-norm initial, final = 0.641998 1.51481e-07 Force max component initial, final = 0.609731 7.25107e-08 Final line search alpha, max atom move = 1 7.25107e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73508 | 0.73508 | 0.73508 | 0.0 | 77.45 Neigh | 0.08523 | 0.08523 | 0.08523 | 0.0 | 8.98 Comm | 0.033606 | 0.033606 | 0.033606 | 0.0 | 3.54 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.06 Other | | 0.09452 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20931 -514.86513 -514.86513 208.01201 106.39494 -12.016565 529.65766 -514.86513 0 21000 -514.86597 -514.86597 10.096277 -5.9541604 35.838509 0.40448138 -514.86597 0 21100 -514.86599 -514.86599 -0.64732043 0.18905356 -1.4296878 -0.70132701 -514.86599 0 21200 -514.86599 -514.86599 -0.012751333 0.016081811 -0.016962424 -0.037373388 -514.86599 0 21300 -514.86599 -514.86599 -0.074865779 -0.12781136 -0.030450831 -0.066335145 -514.86599 0 21400 -514.86599 -514.86599 -0.00017188457 -0.00016387808 -0.00021851176 -0.00013326387 -514.86599 0 21500 -514.86599 -514.86599 -1.5749751e-07 2.0703812e-07 -2.5243088e-08 -6.5428756e-07 -514.86599 0 21536 -514.86599 -514.86599 -2.6112967e-06 2.1433381e-05 -1.6562463e-05 -1.2704809e-05 -514.86599 0 Loop time of 0.937641 on 1 procs for 605 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.865128588 -514.865990873 -514.865990873 Force two-norm initial, final = 0.449565 2.38399e-08 Force max component initial, final = 0.420365 1.70129e-08 Final line search alpha, max atom move = 1 1.70129e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81688 | 0.81688 | 0.81688 | 0.0 | 87.12 Neigh | 0.02294 | 0.02294 | 0.02294 | 0.0 | 2.45 Comm | 0.01813 | 0.01813 | 0.01813 | 0.0 | 1.93 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.06 Other | | 0.07898 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 21536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21536 -514.85319 -514.85319 69.266591 -29.814778 -10.311442 247.92599 -514.85319 0 21600 -514.85338 -514.85338 3.4775079 2.5658279 8.0246958 -0.15800008 -514.85338 0 21700 -514.85338 -514.85338 0.016508855 -0.013828 0.021550609 0.041803956 -514.85338 0 21773 -514.85338 -514.85338 -0.1222124 -0.13554906 -0.070089914 -0.16099822 -514.85338 0 Loop time of 0.465485 on 1 procs for 237 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.853187535 -514.853381745 -514.853381745 Force two-norm initial, final = 0.208319 0.000177096 Force max component initial, final = 0.1968 0.000127797 Final line search alpha, max atom move = 1 0.000127797 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40452 | 0.40452 | 0.40452 | 0.0 | 86.90 Neigh | 0.014973 | 0.014973 | 0.014973 | 0.0 | 3.22 Comm | 0.019299 | 0.019299 | 0.019299 | 0.0 | 4.15 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.05 Other | | 0.0264 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21773 -514.85174 -514.85174 8.7656571 4.3687877 -9.7728016 31.700985 -514.85174 0 21800 -514.85174 -514.85174 -0.37064888 0.1458573 -0.38242208 -0.87538187 -514.85174 0 21900 -514.85174 -514.85174 -0.34766401 -0.47449625 -0.34902896 -0.21946681 -514.85174 0 22000 -514.85174 -514.85174 0.030430814 0.013148196 0.060227571 0.017916675 -514.85174 0 22100 -514.85174 -514.85174 0.00015668946 1.1737695e-05 0.00018596961 0.00027236108 -514.85174 0 22184 -514.85174 -514.85174 1.0442847e-05 -0.00029153245 -9.6055143e-05 0.00041891613 -514.85174 0 Loop time of 0.729436 on 1 procs for 411 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.851741289 -514.851744566 -514.851744566 Force two-norm initial, final = 0.0277899 4.15509e-07 Force max component initial, final = 0.0251654 3.32551e-07 Final line search alpha, max atom move = 1 3.32551e-07 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65267 | 0.65267 | 0.65267 | 0.0 | 89.48 Neigh | 0.0015376 | 0.0015376 | 0.0015376 | 0.0 | 0.21 Comm | 0.014425 | 0.014425 | 0.014425 | 0.0 | 1.98 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.0063033 | 0.0063033 | 0.0063033 | 0.0 | 0.86 Other | | 0.05442 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 22184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22184 -514.86098 -514.86098 -49.765021 38.453898 -9.1093945 -178.63957 -514.86098 0 22200 -514.86107 -514.86107 3.9736223 4.4386951 2.6434043 4.8387677 -514.86107 0 22300 -514.86108 -514.86108 0.057110447 0.013524155 -0.021285473 0.17909266 -514.86108 0 22400 -514.86108 -514.86108 0.045284912 -0.094799953 0.16413745 0.066517243 -514.86108 0 22478 -514.86108 -514.86108 0.0028336818 0.0042973254 0.00527431 -0.0010705899 -514.86108 0 Loop time of 0.291514 on 1 procs for 294 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.860977824 -514.861082517 -514.861082517 Force two-norm initial, final = 0.15233 1.04254e-05 Force max component initial, final = 0.141812 4.18681e-06 Final line search alpha, max atom move = 1 4.18681e-06 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24564 | 0.24564 | 0.24564 | 0.0 | 84.26 Neigh | 0.012561 | 0.012561 | 0.012561 | 0.0 | 4.31 Comm | 0.008512 | 0.008512 | 0.008512 | 0.0 | 2.92 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.09 Other | | 0.02446 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 22478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22478 -514.88157 -514.88157 -155.66024 -38.405852 -8.0475024 -420.52736 -514.88157 0 22500 -514.88209 -514.88209 -5.4418046 10.508378 -16.766205 -10.067586 -514.88209 0 22600 -514.88216 -514.88216 -0.82177472 -1.4427924 -0.19699958 -0.82553221 -514.88216 0 22700 -514.88216 -514.88216 0.094721183 0.063824889 0.010885991 0.20945267 -514.88216 0 22800 -514.88216 -514.88216 0.012250519 0.022672765 -0.017795095 0.031873886 -514.88216 0 22900 -514.88216 -514.88216 0.0019674009 0.0018834224 0.0021326403 0.00188614 -514.88216 0 22915 -514.88216 -514.88216 -0.00029120414 -0.00022097268 -0.00028809651 -0.00036454324 -514.88216 0 Loop time of 0.876034 on 1 procs for 437 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.881572873 -514.882159667 -514.882159667 Force two-norm initial, final = 0.352138 4.09856e-07 Force max component initial, final = 0.333817 2.89375e-07 Final line search alpha, max atom move = 1 2.89375e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74688 | 0.74688 | 0.74688 | 0.0 | 85.26 Neigh | 0.040204 | 0.040204 | 0.040204 | 0.0 | 4.59 Comm | 0.026119 | 0.026119 | 0.026119 | 0.0 | 2.98 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.05 Other | | 0.06218 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 22915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22915 -514.91619 -514.91619 -229.23417 -45.164476 -5.2173986 -637.32062 -514.91619 0 23000 -514.91755 -514.91755 -2.1060307 2.1789641 -0.67302599 -7.8240301 -514.91755 0 23100 -514.91756 -514.91756 -1.3398038 -1.5283848 0.3455635 -2.8365902 -514.91756 0 23200 -514.91756 -514.91756 -0.10860742 -1.272406 0.30712505 0.63945871 -514.91756 0 23300 -514.91756 -514.91756 0.058649635 -0.23279037 0.016413074 0.3923262 -514.91756 0 23400 -514.91756 -514.91756 0.024619999 0.036826272 0.032674893 0.0043588334 -514.91756 0 23480 -514.91756 -514.91756 0.018533494 -0.012764234 -0.0064760008 0.074840717 -514.91756 0 Loop time of 0.798223 on 1 procs for 565 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.916190708 -514.917562117 -514.917562117 Force two-norm initial, final = 0.533066 6.60732e-05 Force max component initial, final = 0.505841 5.94008e-05 Final line search alpha, max atom move = 1 5.94008e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6754 | 0.6754 | 0.6754 | 0.0 | 84.61 Neigh | 0.028147 | 0.028147 | 0.028147 | 0.0 | 3.53 Comm | 0.02036 | 0.02036 | 0.02036 | 0.0 | 2.55 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.09 Other | | 0.07349 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23480 -514.96555 -514.96555 -336.81522 -9.7085209 -125.43122 -875.30591 -514.96555 0 23500 -514.96786 -514.96786 70.198112 60.823562 67.135184 82.63559 -514.96786 0 23600 -514.9682 -514.9682 -1.8371948 -2.4493527 -2.9862227 -0.076008824 -514.9682 0 23700 -514.9682 -514.9682 0.42355161 -0.67938081 1.2414793 0.70855635 -514.9682 0 23800 -514.9682 -514.9682 0.50440152 -1.0363437 1.7501483 0.79939994 -514.9682 0 23900 -514.9682 -514.9682 -0.22273809 -0.19635191 -0.19315176 -0.2787106 -514.9682 0 23956 -514.9682 -514.9682 -0.027146882 -0.01558543 -0.012077217 -0.053778 -514.9682 0 Loop time of 0.660597 on 1 procs for 476 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.965545935 -514.968204646 -514.968204646 Force two-norm initial, final = 0.737414 0.000117055 Force max component initial, final = 0.694589 4.26738e-05 Final line search alpha, max atom move = 1 4.26738e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56568 | 0.56568 | 0.56568 | 0.0 | 85.63 Neigh | 0.030598 | 0.030598 | 0.030598 | 0.0 | 4.63 Comm | 0.01674 | 0.01674 | 0.01674 | 0.0 | 2.53 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.08 Other | | 0.04692 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 23956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23956 -515.03099 -515.03099 -375.93443 49.115637 -114.92856 -1061.9904 -515.03099 0 24000 -515.03466 -515.03466 -80.187116 -131.72419 -89.534958 -19.302196 -515.03466 0 24100 -515.03496 -515.03496 8.8371994 6.0598441 9.5453421 10.906412 -515.03496 0 24200 -515.03496 -515.03496 0.65983346 0.38379423 0.88076891 0.71493724 -515.03496 0 24300 -515.03496 -515.03496 0.20712037 0.27448778 0.04952698 0.29734636 -515.03496 0 24400 -515.03496 -515.03496 0.036139815 -0.044179367 0.016230441 0.13636837 -515.03496 0 24500 -515.03496 -515.03496 0.36851544 0.33682621 0.72770028 0.041019825 -515.03496 0 24600 -515.03496 -515.03496 0.28761389 0.38519968 0.013332125 0.46430986 -515.03496 0 24700 -515.03496 -515.03496 -0.0082368103 0.045768068 0.064644053 -0.13512255 -515.03496 0 24730 -515.03496 -515.03496 0.00065027983 -0.0037392014 0.018873556 -0.013183515 -515.03496 0 Loop time of 1.05031 on 1 procs for 774 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.030989958 -515.034961783 -515.034961783 Force two-norm initial, final = 0.892606 2.01086e-05 Force max component initial, final = 0.842479 1.49682e-05 Final line search alpha, max atom move = 1 1.49682e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86492 | 0.86492 | 0.86492 | 0.0 | 82.35 Neigh | 0.051715 | 0.051715 | 0.051715 | 0.0 | 4.92 Comm | 0.026623 | 0.026623 | 0.026623 | 0.0 | 2.53 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.08 Other | | 0.1061 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24730 -515.11197 -515.11197 -433.14543 85.081168 -92.886195 -1291.6313 -515.11197 0 24800 -515.1174 -515.1174 -8.854725 -13.965314 -8.5206121 -4.0782491 -515.1174 0 24900 -515.11751 -515.11751 -9.2172796 -8.2355973 -11.199511 -8.2167301 -515.11751 0 25000 -515.11751 -515.11751 1.5176179 2.6132378 -3.0150505 4.9546665 -515.11751 0 25100 -515.11751 -515.11751 0.81042191 -0.29880116 1.7743354 0.95573149 -515.11751 0 25200 -515.11751 -515.11751 0.33547468 0.68395462 -0.1318896 0.45435903 -515.11751 0 25300 -515.11751 -515.11751 0.10345223 0.10429214 0.20790339 -0.0018388416 -515.11751 0 25400 -515.11751 -515.11751 0.038585888 0.08460579 0.01958072 0.011571155 -515.11751 0 25500 -515.11751 -515.11751 0.025816215 0.025069027 0.02229952 0.030080099 -515.11751 0 25600 -515.11751 -515.11751 0.00022630748 0.00047105637 0.0001406396 6.7226484e-05 -515.11751 0 25700 -515.11751 -515.11751 1.0618029e-07 1.8373698e-07 9.1386134e-08 4.3417751e-08 -515.11751 0 25800 -515.11751 -515.11751 -3.2829742e-08 -3.4492225e-08 -3.8837453e-08 -2.5159548e-08 -515.11751 0 25820 -515.11751 -515.11751 1.3532878e-09 6.8261818e-09 1.1547291e-09 -3.9210476e-09 -515.11751 0 Loop time of 1.4787 on 1 procs for 1090 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.111973706 -515.117512582 -515.117512582 Force two-norm initial, final = 1.08093 8.91712e-12 Force max component initial, final = 1.02431 5.41087e-12 Final line search alpha, max atom move = 1 5.41087e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2368 | 1.2368 | 1.2368 | 0.0 | 83.64 Neigh | 0.055085 | 0.055085 | 0.055085 | 0.0 | 3.73 Comm | 0.051721 | 0.051721 | 0.051721 | 0.0 | 3.50 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.08 Other | | 0.1337 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25820 -515.2077 -515.2077 -505.83746 95.694522 -69.232353 -1543.9745 -515.2077 0 25900 -515.21504 -515.21504 -6.4908398 -14.80513 14.115372 -18.782761 -515.21504 0 26000 -515.21522 -515.21522 -3.7111804 -8.3398525 -2.5197439 -0.27394495 -515.21522 0 26100 -515.21522 -515.21522 -0.55692664 -0.80208132 0.13053436 -0.99923297 -515.21522 0 26200 -515.21522 -515.21522 0.86848198 0.97746573 2.1245133 -0.49653308 -515.21522 0 26300 -515.21522 -515.21522 0.14435073 -0.08203483 0.45524573 0.059841298 -515.21522 0 26400 -515.21522 -515.21522 0.10774129 0.095017029 0.19613355 0.032073305 -515.21522 0 26461 -515.21522 -515.21522 -0.035600158 -0.034712955 -0.04101098 -0.031076538 -515.21522 0 Loop time of 1.09411 on 1 procs for 641 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.20769806 -515.215221422 -515.215221422 Force two-norm initial, final = 1.28599 8.21296e-05 Force max component initial, final = 1.22396 3.24994e-05 Final line search alpha, max atom move = 1 3.24994e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88178 | 0.88178 | 0.88178 | 0.0 | 80.59 Neigh | 0.077477 | 0.077477 | 0.077477 | 0.0 | 7.08 Comm | 0.037991 | 0.037991 | 0.037991 | 0.0 | 3.47 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.07 Other | | 0.09594 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 65 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26461 -515.31706 -515.31706 -570.09147 89.506777 -41.776867 -1758.0043 -515.31706 0 26500 -515.3262 -515.3262 130.67274 200.99922 -20.330387 211.3494 -515.3262 0 26600 -515.32665 -515.32665 -23.153392 -29.7824 -9.88919 -29.788586 -515.32665 0 26700 -515.32669 -515.32669 1.6531424 -0.99540647 1.6529531 4.3018806 -515.32669 0 26800 -515.32669 -515.32669 0.43685959 0.18626357 0.52648901 0.59782618 -515.32669 0 26900 -515.32669 -515.32669 -0.052453004 -0.079526652 -0.041562122 -0.036270238 -515.32669 0 27000 -515.32669 -515.32669 -0.0014531184 -0.0089758095 0.00312982 0.0014866342 -515.32669 0 27100 -515.32669 -515.32669 -0.00013901872 -0.00036672056 0.00042248983 -0.00047282543 -515.32669 0 27188 -515.32669 -515.32669 2.6636327e-08 -3.7800929e-06 -5.0720193e-06 8.9320211e-06 -515.32669 0 Loop time of 1.08073 on 1 procs for 727 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.317064829 -515.32668816 -515.32668816 Force two-norm initial, final = 1.46016 1.24878e-08 Force max component initial, final = 1.39306 7.07845e-09 Final line search alpha, max atom move = 1 7.07845e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89028 | 0.89028 | 0.89028 | 0.0 | 82.38 Neigh | 0.072879 | 0.072879 | 0.072879 | 0.0 | 6.74 Comm | 0.042212 | 0.042212 | 0.042212 | 0.0 | 3.91 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.08 Other | | 0.07433 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 148 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27188 -515.43918 -515.43918 -681.64823 33.206175 -7.3888854 -2070.762 -515.43918 0 27200 -515.44949 -515.44949 132.72549 231.41765 185.85281 -19.093985 -515.44949 0 27300 -515.45211 -515.45211 -14.579674 -13.824897 -32.326552 2.4124281 -515.45211 0 27400 -515.45212 -515.45212 -7.5118662 -2.5085375 -8.5751138 -11.451947 -515.45212 0 27500 -515.45212 -515.45212 0.49010337 -0.61414531 1.4749822 0.60947317 -515.45212 0 27600 -515.45212 -515.45212 0.36036872 0.032010536 -0.148307 1.1974026 -515.45212 0 27700 -515.45212 -515.45212 0.0035579207 0.0037822178 0.01588486 -0.0089933157 -515.45212 0 27800 -515.45212 -515.45212 0.00060884366 0.00054669574 -0.00068728459 0.0019671198 -515.45212 0 27872 -515.45212 -515.45212 3.9479165e-05 6.6176846e-05 4.8240622e-05 4.0200278e-06 -515.45212 0 Loop time of 0.979837 on 1 procs for 684 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.439182022 -515.452123642 -515.452123642 Force two-norm initial, final = 1.70898 6.88555e-08 Force max component initial, final = 1.64014 5.23778e-08 Final line search alpha, max atom move = 1 5.23778e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80863 | 0.80863 | 0.80863 | 0.0 | 82.53 Neigh | 0.052362 | 0.052362 | 0.052362 | 0.0 | 5.34 Comm | 0.036882 | 0.036882 | 0.036882 | 0.0 | 3.76 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.08 Other | | 0.08103 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 114 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27872 -515.57587 -515.57587 -755.36186 -89.985084 -19.106212 -2156.9943 -515.57587 0 27900 -515.5887 -515.5887 226.61578 186.62307 260.30363 232.92062 -515.5887 0 28000 -515.59032 -515.59032 41.387096 66.277663 -36.557202 94.440826 -515.59032 0 28100 -515.59038 -515.59038 1.562259 2.8527014 1.7797542 0.0543215 -515.59038 0 28200 -515.59038 -515.59038 1.4502854 3.3604131 -0.14565903 1.136102 -515.59038 0 28300 -515.59038 -515.59038 0.74582738 -0.55550979 0.49789757 2.2950944 -515.59038 0 28400 -515.59038 -515.59038 0.086702991 0.13993996 0.039240465 0.080928546 -515.59038 0 28500 -515.59038 -515.59038 0.065886554 0.041789208 0.09494361 0.060926843 -515.59038 0 28518 -515.59038 -515.59038 0.033923266 0.019863381 0.049854538 0.032051879 -515.59038 0 Loop time of 1.15545 on 1 procs for 646 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.575867508 -515.590380989 -515.590380989 Force two-norm initial, final = 1.78562 7.91739e-05 Force max component initial, final = 1.7075 3.94432e-05 Final line search alpha, max atom move = 1 3.94432e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91222 | 0.91222 | 0.91222 | 0.0 | 78.95 Neigh | 0.079197 | 0.079197 | 0.079197 | 0.0 | 6.85 Comm | 0.059763 | 0.059763 | 0.059763 | 0.0 | 5.17 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.07 Other | | 0.1033 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 143 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 : 28518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28518 -515.72346 -515.72346 -776.02232 -186.55112 7.1608403 -2148.6767 -515.72346 0 28600 -515.73787 -515.73787 -8.4236737 38.5519 -32.398641 -31.42428 -515.73787 0 28700 -515.73807 -515.73807 -2.9594643 -4.0219418 -4.0353267 -0.82112423 -515.73807 0 28800 -515.73807 -515.73807 -1.3496299 -1.2324465 -0.31941881 -2.4970245 -515.73807 0 28900 -515.73807 -515.73807 1.8220127 -1.4082481 12.63857 -5.7642834 -515.73807 0 29000 -515.73807 -515.73807 -0.20106256 -0.058390873 -0.19527924 -0.34951756 -515.73807 0 29100 -515.73807 -515.73807 -0.10481068 -0.49733138 0.085307876 0.097591479 -515.73807 0 29200 -515.73807 -515.73807 -0.025000783 -0.050048348 0.042522697 -0.067476698 -515.73807 0 29300 -515.73807 -515.73807 -0.24314046 -0.32336045 -0.13641254 -0.26964839 -515.73807 0 29400 -515.73807 -515.73807 -0.0077931933 -0.012178394 -0.0039893673 -0.0072118186 -515.73807 0 29500 -515.73807 -515.73807 -0.00016983207 -0.00021749803 -0.00010936127 -0.00018263689 -515.73807 0 29531 -515.73807 -515.73807 7.170083e-05 1.0471021e-05 -0.00011012033 0.0003147518 -515.73807 0 Loop time of 1.78524 on 1 procs for 1013 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.723457994 -515.73807128 -515.73807128 Force two-norm initial, final = 1.78704 3.1372e-07 Force max component initial, final = 1.69991 2.49047e-07 Final line search alpha, max atom move = 1 2.49047e-07 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3956 | 1.3956 | 1.3956 | 0.0 | 78.17 Neigh | 0.13557 | 0.13557 | 0.13557 | 0.0 | 7.59 Comm | 0.069562 | 0.069562 | 0.069562 | 0.0 | 3.90 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.02 Modify | 0.0012488 | 0.0012488 | 0.0012488 | 0.0 | 0.07 Other | | 0.183 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 91 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29531 -515.8709 -515.8709 -702.06167 -219.41971 103.05881 -1989.8241 -515.8709 0 29600 -515.88327 -515.88327 128.82743 56.73901 196.46983 133.27346 -515.88327 0 29700 -515.88357 -515.88357 9.9176348 4.9120301 14.725135 10.115739 -515.88357 0 29800 -515.88358 -515.88358 0.31120136 1.5788655 -0.67166753 0.026406118 -515.88358 0 29900 -515.88358 -515.88358 0.5188377 0.30087707 0.73574315 0.51989289 -515.88358 0 30000 -515.88358 -515.88358 0.045054746 0.077804619 0.011970562 0.045389056 -515.88358 0 30100 -515.88358 -515.88358 0.038898231 0.054928325 0.030065121 0.031701247 -515.88358 0 30144 -515.88358 -515.88358 0.058628725 0.13325766 0.099010337 -0.056381827 -515.88358 0 Loop time of 1.21883 on 1 procs for 613 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.870903169 -515.883576464 -515.883576464 Force two-norm initial, final = 1.66326 0.000142898 Force max component initial, final = 1.57335 0.000105304 Final line search alpha, max atom move = 1 0.000105304 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96233 | 0.96233 | 0.96233 | 0.0 | 78.96 Neigh | 0.097836 | 0.097836 | 0.097836 | 0.0 | 8.03 Comm | 0.052394 | 0.052394 | 0.052394 | 0.0 | 4.30 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.06 Other | | 0.1054 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 30144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30144 -516.00349 -516.00349 -592.36649 -291.00881 211.87646 -1697.9671 -516.00349 0 30200 -516.01246 -516.01246 6.1259871 32.341479 3.2105576 -17.174075 -516.01246 0 30300 -516.01279 -516.01279 13.933329 14.35882 15.098078 12.343089 -516.01279 0 30400 -516.01279 -516.01279 0.67542071 -0.62721257 -0.21837946 2.8718542 -516.01279 0 30500 -516.01279 -516.01279 -0.015384527 0.011814782 -0.009098129 -0.048870235 -516.01279 0 30600 -516.01279 -516.01279 0.01090158 0.023889495 0.0026812978 0.0061339474 -516.01279 0 30700 -516.01279 -516.01279 -0.00036669542 3.2181207e-05 -0.00022256616 -0.00090970131 -516.01279 0 30800 -516.01279 -516.01279 -4.2630058e-07 -9.4488541e-07 -2.4142791e-06 2.0802628e-06 -516.01279 0 30852 -516.01279 -516.01279 1.3871973e-08 8.2828052e-09 8.0176701e-09 2.5315442e-08 -516.01279 0 Loop time of 1.25792 on 1 procs for 708 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.003489864 -516.012790466 -516.012790466 Force two-norm initial, final = 1.44043 3.63603e-11 Force max component initial, final = 1.34193 2.00108e-11 Final line search alpha, max atom move = 1 2.00108e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0683 | 1.0683 | 1.0683 | 0.0 | 84.93 Neigh | 0.06277 | 0.06277 | 0.06277 | 0.0 | 4.99 Comm | 0.028389 | 0.028389 | 0.028389 | 0.0 | 2.26 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.07 Other | | 0.09739 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 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 : 30852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30852 -516.10679 -516.10679 -444.42795 -383.95356 327.02447 -1276.3548 -516.10679 0 30900 -516.11186 -516.11186 -62.545698 -61.315326 -52.290489 -74.031279 -516.11186 0 31000 -516.11207 -516.11207 11.337197 25.273961 3.6382011 5.0994275 -516.11207 0 31100 -516.11207 -516.11207 -3.7785671 -1.1627047 -7.1394157 -3.0335807 -516.11207 0 31200 -516.11208 -516.11208 0.87347336 0.55616202 1.6515557 0.41270235 -516.11208 0 31300 -516.11208 -516.11208 0.041641689 -0.62638604 0.0042549855 0.74705613 -516.11208 0 31400 -516.11208 -516.11208 0.046618346 0.037490387 0.20817367 -0.10580902 -516.11208 0 31500 -516.11208 -516.11208 -7.1730713e-06 0.017808128 -0.0059804521 -0.011849195 -516.11208 0 31600 -516.11208 -516.11208 0.015139415 0.017068387 0.012798211 0.015551646 -516.11208 0 31617 -516.11208 -516.11208 2.2407885e-05 -0.00078597415 0.00068910558 0.00016409222 -516.11208 0 Loop time of 1.6786 on 1 procs for 765 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.106792865 -516.112075901 -516.112075901 Force two-norm initial, final = 1.13505 9.14331e-07 Force max component initial, final = 1.00834 6.20795e-07 Final line search alpha, max atom move = 1 6.20795e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4261 | 1.4261 | 1.4261 | 0.0 | 84.96 Neigh | 0.052716 | 0.052716 | 0.052716 | 0.0 | 3.14 Comm | 0.046005 | 0.046005 | 0.046005 | 0.0 | 2.74 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.06 Other | | 0.1526 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19568 ave 19568 max 19568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19568 Ave neighs/atom = 168.69 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31617 -516.17009 -516.17009 -267.7668 -472.77734 434.76972 -765.29277 -516.17009 0 31700 -516.17198 -516.17198 29.445335 47.698698 -4.6758432 45.313151 -516.17198 0 31800 -516.17203 -516.17203 -1.4800687 0.14159426 -6.1504517 1.5686514 -516.17203 0 31900 -516.17203 -516.17203 0.22555781 -0.8708298 0.32823033 1.2192729 -516.17203 0 32000 -516.17203 -516.17203 0.0011517421 0.0086777231 -0.031720085 0.026497588 -516.17203 0 32100 -516.17203 -516.17203 -0.0085807085 0.0020733348 -0.013363099 -0.014452362 -516.17203 0 32200 -516.17203 -516.17203 -0.00306032 -0.0045203517 -0.0018669802 -0.0027936279 -516.17203 0 32212 -516.17203 -516.17203 -5.6184375e-05 -9.3884404e-05 1.7522213e-05 -9.2190932e-05 -516.17203 0 Loop time of 1.18227 on 1 procs for 595 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.170089245 -516.172033731 -516.172033731 Force two-norm initial, final = 0.81497 3.7466e-07 Force max component initial, final = 0.60443 8.08921e-08 Final line search alpha, max atom move = 1 8.08921e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92757 | 0.92757 | 0.92757 | 0.0 | 78.46 Neigh | 0.13503 | 0.13503 | 0.13503 | 0.0 | 11.42 Comm | 0.040047 | 0.040047 | 0.040047 | 0.0 | 3.39 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.06 Other | | 0.07878 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32212 -516.19035 -516.19035 -83.845021 -530.98576 517.07496 -237.62426 -516.19035 0 32300 -516.19063 -516.19063 -1.2559723 -3.8170324 3.2868048 -3.2376895 -516.19063 0 32400 -516.19063 -516.19063 1.1654157 0.39235601 2.4235943 0.68029677 -516.19063 0 32500 -516.19063 -516.19063 1.1794137 0.45969029 0.92854868 2.1500023 -516.19063 0 32600 -516.19063 -516.19063 0.28140757 0.27184263 0.32996954 0.24241055 -516.19063 0 32700 -516.19063 -516.19063 0.00369874 0.0059686352 0.0093997009 -0.004272116 -516.19063 0 32800 -516.19063 -516.19063 1.4803402e-05 4.0289625e-05 1.2799964e-05 -8.6793844e-06 -516.19063 0 32900 -516.19063 -516.19063 2.2888244e-06 4.3069173e-06 -1.8323662e-06 4.391922e-06 -516.19063 0 33000 -516.19063 -516.19063 -4.1209545e-10 6.3921424e-09 -6.0525283e-09 -1.5759004e-09 -516.19063 0 33046 -516.19063 -516.19063 3.6436635e-10 -9.5301921e-10 -4.4515706e-09 6.4976889e-09 -516.19063 0 Loop time of 1.19313 on 1 procs for 834 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.190347725 -516.19063461 -516.19063461 Force two-norm initial, final = 0.617906 8.12701e-12 Force max component initial, final = 0.419308 5.13124e-12 Final line search alpha, max atom move = 1 5.13124e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0344 | 1.0344 | 1.0344 | 0.0 | 86.69 Neigh | 0.01715 | 0.01715 | 0.01715 | 0.0 | 1.44 Comm | 0.044875 | 0.044875 | 0.044875 | 0.0 | 3.76 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.09 Other | | 0.0955 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 33046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33046 -516.18451 -516.18451 28.229772 5.3490932 0.17871754 79.161504 -516.18451 0 33100 -516.18453 -516.18453 -0.40098151 -0.06508771 0.35780959 -1.4956664 -516.18453 0 33200 -516.18453 -516.18453 -0.30382 -1.0778046 0.059986106 0.1063585 -516.18453 0 33300 -516.18453 -516.18453 0.0043466142 -0.21055803 0.18345105 0.04014682 -516.18453 0 33400 -516.18453 -516.18453 -0.096862133 -0.1116258 -0.077284578 -0.10167602 -516.18453 0 33500 -516.18453 -516.18453 2.3322085e-05 0.0010731342 -0.00043913233 -0.00056403559 -516.18453 0 33600 -516.18453 -516.18453 -1.0144839e-05 3.0044677e-05 6.8664833e-06 -6.7345677e-05 -516.18453 0 33646 -516.18453 -516.18453 -2.0326602e-05 -2.0874929e-05 -1.0594903e-05 -2.9509973e-05 -516.18453 0 Loop time of 1.1922 on 1 procs for 600 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.184514094 -516.184533584 -516.184533584 Force two-norm initial, final = 0.0661483 3.19828e-08 Force max component initial, final = 0.0625092 2.33021e-08 Final line search alpha, max atom move = 1 2.33021e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0419 | 1.0419 | 1.0419 | 0.0 | 87.40 Neigh | 0.0068126 | 0.0068126 | 0.0068126 | 0.0 | 0.57 Comm | 0.054034 | 0.054034 | 0.054034 | 0.0 | 4.53 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.05 Other | | 0.08865 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 33646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33646 -516.16581 -516.16581 86.693713 -536.10131 553.43378 242.74866 -516.16581 0 33700 -516.1661 -516.1661 4.8005816 4.9467472 7.585383 1.8696146 -516.1661 0 33800 -516.1661 -516.1661 2.2341901 4.4884662 0.7584161 1.4556881 -516.1661 0 33900 -516.1661 -516.1661 0.19178032 0.40550064 -0.9529074 1.1227477 -516.1661 0 34000 -516.1661 -516.1661 -1.2113667e-05 0.00057699886 -0.0010197519 0.00040641202 -516.1661 0 34100 -516.1661 -516.1661 -2.2857666e-07 -2.1205392e-05 -1.8854376e-05 3.9374038e-05 -516.1661 0 34167 -516.1661 -516.1661 8.1994923e-10 -3.9719855e-09 -1.2660409e-08 1.9092243e-08 -516.1661 0 Loop time of 0.504151 on 1 procs for 521 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.165808408 -516.166103003 -516.166103003 Force two-norm initial, final = 0.641225 3.40285e-11 Force max component initial, final = 0.437021 1.50758e-11 Final line search alpha, max atom move = 1 1.50758e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43551 | 0.43551 | 0.43551 | 0.0 | 86.39 Neigh | 0.013846 | 0.013846 | 0.013846 | 0.0 | 2.75 Comm | 0.013693 | 0.013693 | 0.013693 | 0.0 | 2.72 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.10 Other | | 0.04052 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 34167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34167 -516.12188 -516.12188 212.86286 -491.42177 551.32429 578.68605 -516.12188 0 34200 -516.1229 -516.1229 18.80399 25.973129 18.349312 12.089528 -516.1229 0 34300 -516.12297 -516.12297 1.6759838 1.5343716 1.9341604 1.5594196 -516.12297 0 34400 -516.12297 -516.12297 -1.7851309 -2.0665814 -2.0613779 -1.2274335 -516.12297 0 34442 -516.12297 -516.12297 0.0090512831 0.042093737 0.025607458 -0.040547346 -516.12297 0 Loop time of 0.480471 on 1 procs for 275 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.12187913 -516.122973576 -516.122973576 Force two-norm initial, final = 0.756744 7.55351e-05 Force max component initial, final = 0.456984 3.32538e-05 Final line search alpha, max atom move = 1 3.32538e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32917 | 0.32917 | 0.32917 | 0.0 | 68.51 Neigh | 0.055558 | 0.055558 | 0.055558 | 0.0 | 11.56 Comm | 0.019496 | 0.019496 | 0.019496 | 0.0 | 4.06 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.06 Other | | 0.07593 | | | 15.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34442 -516.06538 -516.06538 294.29437 -400.06608 511.86354 771.08566 -516.06538 0 34500 -516.06713 -516.06713 3.4620482 0.94280681 4.858574 4.5847637 -516.06713 0 34600 -516.06718 -516.06718 1.1653999 0.53705255 0.31571451 2.6434327 -516.06718 0 34700 -516.06718 -516.06718 -2.5201987 -1.6332036 -2.93857 -2.9888225 -516.06718 0 34800 -516.06718 -516.06718 0.10336659 0.1590642 0.018494175 0.1325414 -516.06718 0 34815 -516.06718 -516.06718 0.044535419 0.017827248 0.0047231685 0.11105584 -516.06718 0 Loop time of 0.454223 on 1 procs for 373 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.065382587 -516.067182747 -516.067182747 Force two-norm initial, final = 0.8217 9.83237e-05 Force max component initial, final = 0.608992 8.77044e-05 Final line search alpha, max atom move = 1 8.77044e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39051 | 0.39051 | 0.39051 | 0.0 | 85.97 Neigh | 0.020165 | 0.020165 | 0.020165 | 0.0 | 4.44 Comm | 0.011301 | 0.011301 | 0.011301 | 0.0 | 2.49 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.02 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.08 Other | | 0.03183 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34815 -516.00747 -516.00747 335.98247 -272.1266 446.6014 833.47259 -516.00747 0 34900 -516.00946 -516.00946 4.8757955 17.139789 -8.2784643 5.7660614 -516.00946 0 35000 -516.00949 -516.00949 0.05322363 1.1659937 -1.3049589 0.29863611 -516.00949 0 35100 -516.00949 -516.00949 0.11820278 0.092420293 0.3411102 -0.078922155 -516.00949 0 35200 -516.00949 -516.00949 0.039272228 0.082313948 -0.0037291689 0.039231904 -516.00949 0 35300 -516.00949 -516.00949 0.00018265174 0.00037816573 0.00041931798 -0.00024952848 -516.00949 0 35305 -516.00949 -516.00949 -7.5575718e-06 -2.0572557e-06 -1.1227971e-06 -1.9492662e-05 -516.00949 0 Loop time of 0.553694 on 1 procs for 490 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.007472624 -516.009490476 -516.009490476 Force two-norm initial, final = 0.806488 4.08322e-08 Force max component initial, final = 0.658374 1.53968e-08 Final line search alpha, max atom move = 1 1.53968e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45388 | 0.45388 | 0.45388 | 0.0 | 81.97 Neigh | 0.040861 | 0.040861 | 0.040861 | 0.0 | 7.38 Comm | 0.015279 | 0.015279 | 0.015279 | 0.0 | 2.76 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.08 Other | | 0.04314 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35305 -515.95656 -515.95656 348.87283 -115.69273 367.10091 795.21032 -515.95656 0 35400 -515.95833 -515.95833 -14.158489 -4.0236537 -31.773606 -6.6782075 -515.95833 0 35500 -515.95834 -515.95834 -0.091455072 -0.20329039 0.052199822 -0.12327465 -515.95834 0 35600 -515.95834 -515.95834 0.12114734 -0.32739025 0.53401266 0.15681959 -515.95834 0 35700 -515.95834 -515.95834 -0.66889187 -0.76617177 -0.67303248 -0.56747137 -515.95834 0 35800 -515.95834 -515.95834 -0.0010396531 -0.044032713 0.0010888363 0.039824918 -515.95834 0 35900 -515.95834 -515.95834 -0.011998412 -0.0072805355 -0.001095558 -0.027619143 -515.95834 0 36000 -515.95834 -515.95834 0.00065440253 0.00078472967 0.00056241133 0.00061606657 -515.95834 0 36100 -515.95834 -515.95834 -3.1693071e-06 -3.784129e-06 -2.6212187e-06 -3.1025736e-06 -515.95834 0 36161 -515.95834 -515.95834 -6.6872623e-08 -1.0438318e-07 -1.0808948e-07 1.1854786e-08 -515.95834 0 Loop time of 1.00501 on 1 procs for 856 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.956558262 -515.958338191 -515.958338191 Force two-norm initial, final = 0.726157 1.19808e-10 Force max component initial, final = 0.628272 8.54126e-11 Final line search alpha, max atom move = 1 8.54126e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87244 | 0.87244 | 0.87244 | 0.0 | 86.81 Neigh | 0.034427 | 0.034427 | 0.034427 | 0.0 | 3.43 Comm | 0.024949 | 0.024949 | 0.024949 | 0.0 | 2.48 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.08 Other | | 0.07227 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 36161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36161 -515.91859 -515.91859 340.8943 54.082145 281.47962 687.12114 -515.91859 0 36200 -515.9198 -515.9198 -35.525964 -12.08997 -84.782974 -9.7049492 -515.9198 0 36300 -515.91987 -515.91987 -0.79440712 -0.59019997 -0.65438905 -1.1386323 -515.91987 0 36400 -515.91987 -515.91987 -1.2076205 0.23574776 -1.1188783 -2.7397308 -515.91987 0 36500 -515.91987 -515.91987 -0.0063453059 -0.0090655427 -0.0087036471 -0.001266728 -515.91987 0 36600 -515.91987 -515.91987 -5.8577492e-05 0.00012916699 -0.00020175264 -0.00010314682 -515.91987 0 36652 -515.91987 -515.91987 -4.0725513e-06 2.4200995e-07 -5.5015029e-06 -6.9581608e-06 -515.91987 0 Loop time of 0.97962 on 1 procs for 491 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.918588989 -515.919867718 -515.919867718 Force two-norm initial, final = 0.611451 1.29823e-08 Force max component initial, final = 0.542986 5.49862e-09 Final line search alpha, max atom move = 1 5.49862e-09 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81003 | 0.81003 | 0.81003 | 0.0 | 82.69 Neigh | 0.075068 | 0.075068 | 0.075068 | 0.0 | 7.66 Comm | 0.029358 | 0.029358 | 0.029358 | 0.0 | 3.00 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.06 Other | | 0.0645 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36652 -515.89452 -515.89452 166.62222 -115.15492 163.96202 451.05956 -515.89452 0 36700 -515.895 -515.895 -1.8937615 40.678995 -24.101578 -22.258701 -515.895 0 36800 -515.89501 -515.89501 -0.74373485 -0.02229874 0.3402078 -2.5491136 -515.89501 0 36900 -515.89502 -515.89502 -0.33389346 0.014021938 -1.1456859 0.12998359 -515.89502 0 37000 -515.89502 -515.89502 0.46531409 0.22251926 0.41006372 0.76335929 -515.89502 0 37080 -515.89502 -515.89502 0.015549861 0.015825447 0.020385206 0.010438931 -515.89502 0 Loop time of 0.453182 on 1 procs for 428 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 = -515.894515949 -515.895015165 -515.895015165 Force two-norm initial, final = 0.402509 2.52154e-05 Force max component initial, final = 0.356514 1.61138e-05 Final line search alpha, max atom move = 1 1.61138e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37863 | 0.37863 | 0.37863 | 0.0 | 83.55 Neigh | 0.021556 | 0.021556 | 0.021556 | 0.0 | 4.76 Comm | 0.013417 | 0.013417 | 0.013417 | 0.0 | 2.96 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.10 Other | | 0.03906 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37080 -515.88188 -515.88188 91.526793 -56.085822 71.741942 258.92426 -515.88188 0 37100 -515.88198 -515.88198 8.3861991 9.161228 8.9662488 7.0311206 -515.88198 0 37200 -515.88201 -515.88201 -1.048697 1.6716108 -6.8905448 2.0728429 -515.88201 0 37300 -515.88201 -515.88201 2.349097 3.8533969 2.2052609 0.98863329 -515.88201 0 37400 -515.88201 -515.88201 -0.29018215 -0.41642062 0.56932478 -1.0234506 -515.88201 0 37500 -515.88201 -515.88201 0.11189898 0.40220345 -0.018628398 -0.047878121 -515.88201 0 37600 -515.88201 -515.88201 0.00094536625 0.0016984287 0.0017635203 -0.00062585025 -515.88201 0 37700 -515.88201 -515.88201 1.484608e-05 -0.0001956757 0.00053687923 -0.00029666529 -515.88201 0 37800 -515.88201 -515.88201 3.574387e-06 -2.8890501e-06 8.1941551e-06 5.418056e-06 -515.88201 0 37850 -515.88201 -515.88201 2.8309262e-07 1.6027109e-07 7.108942e-08 6.1791734e-07 -515.88201 0 Loop time of 1.12827 on 1 procs for 770 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.881879246 -515.882008529 -515.882008529 Force two-norm initial, final = 0.221487 6.13065e-10 Force max component initial, final = 0.204673 4.88434e-10 Final line search alpha, max atom move = 1 4.88434e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98381 | 0.98381 | 0.98381 | 0.0 | 87.20 Neigh | 0.014541 | 0.014541 | 0.014541 | 0.0 | 1.29 Comm | 0.023288 | 0.023288 | 0.023288 | 0.0 | 2.06 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.07 Other | | 0.1057 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37850 -515.88132 -515.88132 34.225552 42.773798 -14.408902 74.311761 -515.88132 0 37900 -515.88133 -515.88133 0.2745315 -1.5321945 3.5176127 -1.1618237 -515.88133 0 38000 -515.88133 -515.88133 0.11053474 0.51659538 0.22986212 -0.41485327 -515.88133 0 38100 -515.88133 -515.88133 0.40909702 0.31566777 0.062952657 0.84867064 -515.88133 0 38200 -515.88133 -515.88133 0.057156796 -0.084816294 0.10920219 0.14708449 -515.88133 0 38300 -515.88133 -515.88133 -0.002117981 0.021600121 0.0016883888 -0.029642452 -515.88133 0 38301 -515.88133 -515.88133 -0.00038864386 -0.00044441505 -0.0010899143 0.00036839781 -515.88133 0 Loop time of 0.482487 on 1 procs for 451 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 = -515.881323845 -515.881332819 -515.881332819 Force two-norm initial, final = 0.0700952 4.65695e-06 Force max component initial, final = 0.0587447 9.83831e-07 Final line search alpha, max atom move = 1 9.83831e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42146 | 0.42146 | 0.42146 | 0.0 | 87.35 Neigh | 0.0021288 | 0.0021288 | 0.0021288 | 0.0 | 0.44 Comm | 0.013797 | 0.013797 | 0.013797 | 0.0 | 2.86 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.12 Other | | 0.04441 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 38301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38301 -515.89244 -515.89244 -18.649738 140.07781 -97.411487 -98.615543 -515.89244 0 38400 -515.89256 -515.89256 -0.19888955 -0.27216638 -0.55734932 0.23284704 -515.89256 0 38500 -515.89256 -515.89256 -0.0064606878 0.12694425 -0.17232054 0.025994224 -515.89256 0 38568 -515.89256 -515.89256 0.016343468 0.043461288 0.010011951 -0.0044428347 -515.89256 0 Loop time of 0.506393 on 1 procs for 267 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.892439487 -515.892559409 -515.892559409 Force two-norm initial, final = 0.167237 3.59818e-05 Force max component initial, final = 0.110736 3.43552e-05 Final line search alpha, max atom move = 1 3.43552e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42445 | 0.42445 | 0.42445 | 0.0 | 83.82 Neigh | 0.009146 | 0.009146 | 0.009146 | 0.0 | 1.81 Comm | 0.0088358 | 0.0088358 | 0.0088358 | 0.0 | 1.74 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.01 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.06 Other | | 0.06361 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38568 -515.91554 -515.91554 -175.85028 -16.070939 -199.35684 -312.12307 -515.91554 0 38600 -515.91608 -515.91608 10.795154 -33.726433 59.982342 6.1295549 -515.91608 0 38700 -515.91611 -515.91611 -0.23295641 1.5566004 -1.4222761 -0.83319351 -515.91611 0 38800 -515.91611 -515.91611 0.01288526 0.23893581 -0.1358586 -0.06442143 -515.91611 0 38900 -515.91611 -515.91611 0.087404826 0.095149843 0.096211491 0.070853143 -515.91611 0 39000 -515.91611 -515.91611 9.2743081e-07 -4.2358819e-06 6.2624219e-06 7.5575252e-07 -515.91611 0 39031 -515.91611 -515.91611 -0.00017607321 -0.00018463098 -0.00016165372 -0.00018193492 -515.91611 0 Loop time of 0.949317 on 1 procs for 463 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.915543929 -515.916108097 -515.916108097 Force two-norm initial, final = 0.317465 2.42597e-07 Force max component initial, final = 0.246739 1.45938e-07 Final line search alpha, max atom move = 1 1.45938e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76299 | 0.76299 | 0.76299 | 0.0 | 80.37 Neigh | 0.042132 | 0.042132 | 0.042132 | 0.0 | 4.44 Comm | 0.026021 | 0.026021 | 0.026021 | 0.0 | 2.74 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.05 Other | | 0.1175 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 39031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39031 -515.95211 -515.95211 -217.09135 57.168353 -278.90482 -429.53759 -515.95211 0 39100 -515.95309 -515.95309 -21.800765 -17.845512 -19.38787 -28.168912 -515.95309 0 39200 -515.9531 -515.9531 4.3909237 4.4523519 2.0874496 6.6329696 -515.9531 0 39300 -515.9531 -515.9531 0.070038398 0.060480633 0.07742962 0.072204941 -515.9531 0 39358 -515.9531 -515.9531 -0.0063047296 0.0040098064 0.0076658173 -0.030589812 -515.9531 0 Loop time of 0.572839 on 1 procs for 327 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.952108344 -515.953103807 -515.953103807 Force two-norm initial, final = 0.437293 2.60304e-05 Force max component initial, final = 0.339519 2.41788e-05 Final line search alpha, max atom move = 1 2.41788e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44887 | 0.44887 | 0.44887 | 0.0 | 78.36 Neigh | 0.056888 | 0.056888 | 0.056888 | 0.0 | 9.93 Comm | 0.023075 | 0.023075 | 0.023075 | 0.0 | 4.03 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.06 Other | | 0.04363 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39358 -515.99738 -515.99738 -196.91524 214.97637 -343.77689 -461.94519 -515.99738 0 39400 -515.99855 -515.99855 -38.210849 -56.124061 2.2234812 -60.731967 -515.99855 0 39500 -515.99859 -515.99859 0.14474736 2.4951672 -1.0998034 -0.96112175 -515.99859 0 39600 -515.99859 -515.99859 0.2848573 0.36369076 -0.48873098 0.97961213 -515.99859 0 39700 -515.99859 -515.99859 -0.20614592 -0.36111519 -0.36349192 0.10616935 -515.99859 0 39769 -515.99859 -515.99859 0.0041237779 0.0059084782 0.0044130706 0.002049785 -515.99859 0 Loop time of 0.47737 on 1 procs for 411 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.997377758 -515.998586615 -515.998586615 Force two-norm initial, final = 0.516071 7.60253e-06 Force max component initial, final = 0.365082 4.66842e-06 Final line search alpha, max atom move = 1 4.66842e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3759 | 0.3759 | 0.3759 | 0.0 | 78.74 Neigh | 0.018464 | 0.018464 | 0.018464 | 0.0 | 3.87 Comm | 0.01202 | 0.01202 | 0.01202 | 0.0 | 2.52 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.08 Other | | 0.07052 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 39769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39769 -516.04435 -516.04435 -158.90716 350.64295 -403.5995 -423.76494 -516.04435 0 39800 -516.04546 -516.04546 11.876036 -2.3120298 11.560702 26.379437 -516.04546 0 39900 -516.04553 -516.04553 1.3229954 2.0256622 -1.3671165 3.3104406 -516.04553 0 40000 -516.04553 -516.04553 0.047822754 -0.43706682 0.60589367 -0.025358587 -516.04553 0 40100 -516.04553 -516.04553 0.041888786 0.059973604 0.032997525 0.032695229 -516.04553 0 40200 -516.04553 -516.04553 -2.9232798e-07 -1.0620408e-05 -1.2240705e-05 2.1984129e-05 -516.04553 0 40257 -516.04553 -516.04553 -3.1349889e-08 1.9345851e-07 8.4616737e-08 -3.7212491e-07 -516.04553 0 Loop time of 0.521735 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 = -516.044351323 -516.045528781 -516.045528781 Force two-norm initial, final = 0.564809 3.55411e-10 Force max component initial, final = 0.334862 2.94068e-10 Final line search alpha, max atom move = 1 2.94068e-10 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43756 | 0.43756 | 0.43756 | 0.0 | 83.87 Neigh | 0.022882 | 0.022882 | 0.022882 | 0.0 | 4.39 Comm | 0.015515 | 0.015515 | 0.015515 | 0.0 | 2.97 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.10 Other | | 0.04514 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40257 -516.08429 -516.08429 -80.887985 463.40375 -443.32205 -262.74565 -516.08429 0 40300 -516.08498 -516.08498 21.072793 30.159471 14.725266 18.333644 -516.08498 0 40400 -516.08501 -516.08501 -3.1162403 -2.1732011 -3.456925 -3.7185948 -516.08501 0 40500 -516.08501 -516.08501 0.10838796 0.056164497 0.095649826 0.17334955 -516.08501 0 40600 -516.08501 -516.08501 0.0013168159 0.0024247517 0.0021947219 -0.00066902591 -516.08501 0 40619 -516.08501 -516.08501 -4.3737569e-05 -0.0005628687 0.00015375664 0.00027789936 -516.08501 0 Loop time of 0.423904 on 1 procs for 362 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.084293598 -516.085013321 -516.085013321 Force two-norm initial, final = 0.563581 1.13481e-06 Force max component initial, final = 0.36614 4.44593e-07 Final line search alpha, max atom move = 1 4.44593e-07 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33438 | 0.33438 | 0.33438 | 0.0 | 78.88 Neigh | 0.01845 | 0.01845 | 0.01845 | 0.0 | 4.35 Comm | 0.011497 | 0.011497 | 0.011497 | 0.0 | 2.71 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.09 Other | | 0.05913 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40619 -516.10675 -516.10675 31.88196 538.9524 -456.92415 13.617629 -516.10675 0 40700 -516.10696 -516.10696 0.57957718 0.22619263 1.164402 0.34813691 -516.10696 0 40800 -516.10696 -516.10696 -0.060361636 -0.14013927 0.023995583 -0.064941224 -516.10696 0 40874 -516.10696 -516.10696 -0.036632329 -0.03788167 -0.039038909 -0.032976408 -516.10696 0 Loop time of 0.263487 on 1 procs for 255 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.10675015 -516.106963637 -516.106963637 Force two-norm initial, final = 0.562168 5.54082e-05 Force max component initial, final = 0.425802 3.08507e-05 Final line search alpha, max atom move = 1 3.08507e-05 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22924 | 0.22924 | 0.22924 | 0.0 | 87.00 Neigh | 0.0024638 | 0.0024638 | 0.0024638 | 0.0 | 0.94 Comm | 0.0072441 | 0.0072441 | 0.0072441 | 0.0 | 2.75 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.01 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.13 Other | | 0.02417 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40874 -516.10177 -516.10177 -28.472912 444.26593 -479.85204 -49.83262 -516.10177 0 40900 -516.10187 -516.10187 0.00032589748 -1.7539231 0.30032444 1.4545763 -516.10187 0 41000 -516.10187 -516.10187 0.29311609 -0.24902778 0.74881081 0.37956524 -516.10187 0 41100 -516.10187 -516.10187 -0.0083142465 0.59940276 -0.38499025 -0.23935525 -516.10187 0 41200 -516.10187 -516.10187 0.036551262 0.038324639 -0.18479438 0.25612353 -516.10187 0 41300 -516.10187 -516.10187 -0.00058620775 0.0011109451 -2.3488148e-05 -0.0028460803 -516.10187 0 41355 -516.10187 -516.10187 0.00028870443 0.0013216708 0.00050432285 -0.00095988037 -516.10187 0 Loop time of 0.668587 on 1 procs for 481 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.101774339 -516.101865919 -516.101865919 Force two-norm initial, final = 0.518349 2.38582e-06 Force max component initial, final = 0.379115 1.04395e-06 Final line search alpha, max atom move = 1 1.04395e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.556 | 0.556 | 0.556 | 0.0 | 83.16 Neigh | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.11 Comm | 0.028722 | 0.028722 | 0.028722 | 0.0 | 4.30 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.07 Other | | 0.08255 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 41355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41355 -516.06176 -516.06176 53.733497 381.82125 -455.59881 234.97805 -516.06176 0 41400 -516.0624 -516.0624 -10.087433 -15.155054 5.8342623 -20.941509 -516.0624 0 41500 -516.06241 -516.06241 0.64952119 -5.2086901 5.5784528 1.578801 -516.06241 0 41600 -516.06241 -516.06241 1.6495676 3.0772018 2.4695277 -0.59802652 -516.06241 0 41700 -516.06241 -516.06241 -0.052436955 0.78215465 -0.461798 -0.47766752 -516.06241 0 41800 -516.06241 -516.06241 -0.12225266 -0.06791647 -0.17087576 -0.12796575 -516.06241 0 41900 -516.06241 -516.06241 -0.0043178656 -0.0010562126 0.0084139779 -0.020311362 -516.06241 0 41927 -516.06241 -516.06241 0.00048112935 0.0073100186 0.0019635729 -0.0078302034 -516.06241 0 Loop time of 0.755829 on 1 procs for 572 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.06176395 -516.062408515 -516.062408515 Force two-norm initial, final = 0.521986 9.12702e-06 Force max component initial, final = 0.359947 6.18597e-06 Final line search alpha, max atom move = 1 6.18597e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63825 | 0.63825 | 0.63825 | 0.0 | 84.44 Neigh | 0.027553 | 0.027553 | 0.027553 | 0.0 | 3.65 Comm | 0.016888 | 0.016888 | 0.016888 | 0.0 | 2.23 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.08 Other | | 0.07242 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41927 -515.98341 -515.98341 263.35304 344.67651 -377.96972 823.35234 -515.98341 0 42000 -515.9865 -515.9865 31.130764 22.993277 62.693932 7.705083 -515.9865 0 42100 -515.98656 -515.98656 -3.7558719 2.4012336 -5.9729139 -7.6959354 -515.98656 0 42200 -515.98656 -515.98656 1.9288702 0.95396304 1.6717213 3.1609262 -515.98656 0 42300 -515.98656 -515.98656 0.9410075 3.986429 -0.52292173 -0.64048474 -515.98656 0 42400 -515.98656 -515.98656 0.0064075558 0.0057902762 0.0099942151 0.0034381761 -515.98656 0 42500 -515.98656 -515.98656 0.0030536093 0.002849187 0.0020962702 0.0042153707 -515.98656 0 42600 -515.98656 -515.98656 8.3350247e-08 -2.2087306e-06 -2.6983682e-06 5.1571495e-06 -515.98656 0 42700 -515.98656 -515.98656 -8.4525037e-08 3.6813208e-07 -1.4156497e-07 -4.8014222e-07 -515.98656 0 42732 -515.98656 -515.98656 2.4081978e-08 -6.3614921e-08 7.5288046e-08 6.0572811e-08 -515.98656 0 Loop time of 1.84607 on 1 procs for 805 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.983407962 -515.986560454 -515.986560454 Force two-norm initial, final = 0.815447 9.43427e-11 Force max component initial, final = 0.650523 5.95066e-11 Final line search alpha, max atom move = 1 5.95066e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.562 | 1.562 | 1.562 | 0.0 | 84.61 Neigh | 0.10595 | 0.10595 | 0.10595 | 0.0 | 5.74 Comm | 0.047424 | 0.047424 | 0.047424 | 0.0 | 2.57 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.06 Other | | 0.1295 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 116 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42732 -515.8729 -515.8729 441.71032 271.91404 -284.96042 1338.1773 -515.8729 0 42800 -515.87945 -515.87945 44.26691 37.985007 93.061197 1.7545253 -515.87945 0 42900 -515.87963 -515.87963 0.44733634 0.88860648 -2.0205157 2.4739183 -515.87963 0 43000 -515.87963 -515.87963 1.087389 -0.86686476 2.5245896 1.6044422 -515.87963 0 43100 -515.87963 -515.87963 2.6542153 6.7901488 1.4972885 -0.32479152 -515.87963 0 43200 -515.87963 -515.87963 -0.26851487 -0.59939216 -0.33026267 0.12411022 -515.87963 0 43300 -515.87963 -515.87963 0.12871768 -0.038613657 0.08560954 0.33915717 -515.87963 0 43400 -515.87963 -515.87963 0.048446885 0.044080082 -0.042654231 0.1439148 -515.87963 0 43500 -515.87963 -515.87963 0.010012705 0.0099230869 0.009802129 0.0103129 -515.87963 0 43600 -515.87963 -515.87963 4.5043322e-06 6.4143733e-05 8.5728515e-05 -0.00013635925 -515.87963 0 43646 -515.87963 -515.87963 -3.4539753e-06 1.3654457e-06 1.2255624e-05 -2.3982996e-05 -515.87963 0 Loop time of 1.59423 on 1 procs for 914 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.872902173 -515.879633671 -515.879633671 Force two-norm initial, final = 1.1773 2.13709e-08 Force max component initial, final = 1.05748 1.89498e-08 Final line search alpha, max atom move = 1 1.89498e-08 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3078 | 1.3078 | 1.3078 | 0.0 | 82.04 Neigh | 0.070871 | 0.070871 | 0.070871 | 0.0 | 4.45 Comm | 0.078467 | 0.078467 | 0.078467 | 0.0 | 4.92 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.07 Other | | 0.1357 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 43646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43646 -515.74169 -515.74169 589.7538 193.24797 -179.45787 1755.4713 -515.74169 0 43700 -515.7519 -515.7519 -13.01052 -25.496715 -8.7717919 -4.763055 -515.7519 0 43800 -515.75216 -515.75216 -2.625388 -1.2431746 -7.4308412 0.7978517 -515.75216 0 43900 -515.75216 -515.75216 -0.37306378 -0.36068619 -3.5408603 2.7823552 -515.75216 0 44000 -515.75217 -515.75217 -0.045441397 -0.27062295 0.13162996 0.0026687963 -515.75217 0 44100 -515.75217 -515.75217 -0.53175215 -0.31548432 -0.93208598 -0.34768613 -515.75217 0 44200 -515.75217 -515.75217 -0.015690253 -0.018266973 0.021340519 -0.050144307 -515.75217 0 44300 -515.75217 -515.75217 -0.00065513947 -0.002319382 0.00085455904 -0.0005005955 -515.75217 0 44303 -515.75217 -515.75217 0.00055581725 0.0013181088 0.0012432176 -0.00089387464 -515.75217 0 Loop time of 1.17317 on 1 procs for 657 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.741691145 -515.752165697 -515.752165697 Force two-norm initial, final = 1.49464 3.67982e-06 Force max component initial, final = 1.38766 1.04243e-06 Final line search alpha, max atom move = 1 1.04243e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94116 | 0.94116 | 0.94116 | 0.0 | 80.22 Neigh | 0.063556 | 0.063556 | 0.063556 | 0.0 | 5.42 Comm | 0.024782 | 0.024782 | 0.024782 | 0.0 | 2.11 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.07 Other | | 0.1427 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44303 -515.60368 -515.60368 690.20908 134.08232 -78.499437 2015.0444 -515.60368 0 44400 -515.6166 -515.6166 -90.663403 -79.414977 -154.47908 -38.096151 -515.6166 0 44500 -515.61668 -515.61668 2.2264682 1.6781807 3.2826531 1.7185709 -515.61668 0 44600 -515.61668 -515.61668 1.6989165 1.6964247 1.2070712 2.1932537 -515.61668 0 44700 -515.61668 -515.61668 1.1373843 -1.2066417 2.7825457 1.8362489 -515.61668 0 44800 -515.61668 -515.61668 0.074812806 0.094048255 0.13774046 -0.0073502929 -515.61668 0 44900 -515.61668 -515.61668 0.015943201 0.022697936 -0.010143021 0.035274687 -515.61668 0 45000 -515.61668 -515.61668 0.011404245 0.020224701 0.014967421 -0.00097938582 -515.61668 0 45073 -515.61668 -515.61668 -3.7552172e-05 0.00019442224 -0.0002410557 -6.6023057e-05 -515.61668 0 Loop time of 1.45045 on 1 procs for 770 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.603675266 -515.616677369 -515.616677369 Force two-norm initial, final = 1.69737 3.50085e-07 Force max component initial, final = 1.59348 1.90717e-07 Final line search alpha, max atom move = 1 1.90717e-07 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2082 | 1.2082 | 1.2082 | 0.0 | 83.30 Neigh | 0.0503 | 0.0503 | 0.0503 | 0.0 | 3.47 Comm | 0.04448 | 0.04448 | 0.04448 | 0.0 | 3.07 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.07 Other | | 0.1462 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 45073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45073 -515.47061 -515.47061 724.88641 77.074406 -7.3821197 2104.9669 -515.47061 0 45100 -515.48328 -515.48328 -60.965785 599.35494 -194.23019 -588.0221 -515.48328 0 45200 -515.48422 -515.48422 6.7500718 -7.831496 1.957972 26.123739 -515.48422 0 45300 -515.48424 -515.48424 1.3560027 7.9293669 2.3872548 -6.2486135 -515.48424 0 45400 -515.48424 -515.48424 -0.29194732 -0.63721727 -0.22138883 -0.017235857 -515.48424 0 45500 -515.48424 -515.48424 0.60767652 0.34166854 0.83049941 0.65086162 -515.48424 0 45600 -515.48424 -515.48424 0.045838431 0.032179194 0.048040722 0.057295377 -515.48424 0 45700 -515.48424 -515.48424 0.011947918 0.010322748 0.017189763 0.0083312428 -515.48424 0 45786 -515.48424 -515.48424 5.6959683e-05 -0.008007274 0.0060173915 0.0021607616 -515.48424 0 Loop time of 1.428 on 1 procs for 713 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.470609945 -515.484236713 -515.484236713 Force two-norm initial, final = 1.76548 8.19968e-06 Force max component initial, final = 1.66539 6.33916e-06 Final line search alpha, max atom move = 1 6.33916e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1727 | 1.1727 | 1.1727 | 0.0 | 82.12 Neigh | 0.063045 | 0.063045 | 0.063045 | 0.0 | 4.41 Comm | 0.039578 | 0.039578 | 0.039578 | 0.0 | 2.77 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.06 Other | | 0.1516 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45786 -515.34761 -515.34761 630.48756 -95.952297 -23.480068 2010.895 -515.34761 0 45800 -515.35795 -515.35795 -172.14172 29.197126 -106.92934 -438.69294 -515.35795 0 45900 -515.35973 -515.35973 -5.7066624 -5.95168 -0.827555 -10.340752 -515.35973 0 46000 -515.35975 -515.35975 2.8653356 3.5955053 0.054983458 4.945518 -515.35975 0 46100 -515.35975 -515.35975 0.23519039 -0.3837329 0.63728995 0.45201411 -515.35975 0 46200 -515.35975 -515.35975 -0.18782968 -0.21921526 -0.1713449 -0.17292888 -515.35975 0 46300 -515.35975 -515.35975 -0.068446504 -0.062879658 -0.10966064 -0.032799213 -515.35975 0 46400 -515.35975 -515.35975 -0.27716411 -0.36516217 -0.41283553 -0.053494629 -515.35975 0 46500 -515.35975 -515.35975 -0.0015923877 0.0080307253 -0.011369651 -0.0014382372 -515.35975 0 46600 -515.35975 -515.35975 -2.4179786e-05 0.0003728956 -0.00039743717 -4.7997786e-05 -515.35975 0 46669 -515.35975 -515.35975 9.9970299e-07 6.4041608e-09 -8.7622236e-07 3.8689272e-06 -515.35975 0 Loop time of 1.75014 on 1 procs for 883 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.347609603 -515.359746732 -515.359746732 Force two-norm initial, final = 1.68495 3.56033e-09 Force max component initial, final = 1.59178 3.06219e-09 Final line search alpha, max atom move = 1 3.06219e-09 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4614 | 1.4614 | 1.4614 | 0.0 | 83.50 Neigh | 0.05427 | 0.05427 | 0.05427 | 0.0 | 3.10 Comm | 0.048943 | 0.048943 | 0.048943 | 0.0 | 2.80 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.06 Other | | 0.1842 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 99 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 : 46669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46669 -515.23509 -515.23509 580.6048 -140.94992 4.3372318 1878.4271 -515.23509 0 46700 -515.24484 -515.24484 33.361953 38.135785 75.735643 -13.785569 -515.24484 0 46800 -515.24552 -515.24552 -5.3069968 11.867381 -14.394426 -13.393945 -515.24552 0 46900 -515.24553 -515.24553 2.2140914 1.3694703 2.9165133 2.3562907 -515.24553 0 47000 -515.24553 -515.24553 0.095170249 0.0083592158 0.29003524 -0.012883705 -515.24553 0 47060 -515.24553 -515.24553 0.030324165 0.042891632 0.011026798 0.037054066 -515.24553 0 Loop time of 0.533762 on 1 procs for 391 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 = -515.235086645 -515.245533721 -515.245533721 Force two-norm initial, final = 1.57437 6.38383e-05 Force max component initial, final = 1.48761 3.39878e-05 Final line search alpha, max atom move = 1 3.39878e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41051 | 0.41051 | 0.41051 | 0.0 | 76.91 Neigh | 0.058764 | 0.058764 | 0.058764 | 0.0 | 11.01 Comm | 0.017786 | 0.017786 | 0.017786 | 0.0 | 3.33 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.09 Other | | 0.04609 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 47060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47060 -515.13596 -515.13596 534.77746 -132.81687 36.970774 1700.1785 -515.13596 0 47100 -515.14395 -515.14395 20.404458 24.003836 24.472962 12.736575 -515.14395 0 47200 -515.14447 -515.14447 7.6633559 0.38290707 15.382548 7.2246128 -515.14447 0 47300 -515.14447 -515.14447 -2.0262193 -3.3452958 1.1289597 -3.8623219 -515.14447 0 47400 -515.14447 -515.14447 -0.36598565 -1.0744049 0.53275713 -0.55630918 -515.14447 0 47500 -515.14447 -515.14447 -0.011494847 -0.0028480612 -0.051008292 0.019371813 -515.14447 0 47600 -515.14447 -515.14447 -0.014214848 0.00055380965 -0.045900637 0.0027022847 -515.14447 0 47642 -515.14447 -515.14447 -0.0051702565 -0.011208844 0.006875571 -0.011177497 -515.14447 0 Loop time of 1.12106 on 1 procs for 582 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.135959084 -515.144473482 -515.144473482 Force two-norm initial, final = 1.42428 1.3861e-05 Force max component initial, final = 1.34705 8.88552e-06 Final line search alpha, max atom move = 1 8.88552e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95803 | 0.95803 | 0.95803 | 0.0 | 85.46 Neigh | 0.05781 | 0.05781 | 0.05781 | 0.0 | 5.16 Comm | 0.022328 | 0.022328 | 0.022328 | 0.0 | 1.99 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.07 Other | | 0.08198 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 47642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47642 -515.05162 -515.05162 482.50834 -104.6076 63.833506 1488.2991 -515.05162 0 47700 -515.05803 -515.05803 -9.0186224 -41.069919 24.354341 -10.34029 -515.05803 0 47800 -515.05816 -515.05816 -2.6540243 -6.9028705 -4.9382129 3.8790104 -515.05816 0 47900 -515.05816 -515.05816 -0.65803144 -0.025747928 -0.23903483 -1.7093116 -515.05816 0 48000 -515.05816 -515.05816 -0.071593253 -0.4802448 0.46931424 -0.2038492 -515.05816 0 48043 -515.05816 -515.05816 0.04196529 0.04978916 0.035314274 0.040792436 -515.05816 0 Loop time of 0.670859 on 1 procs for 401 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.051616228 -515.058159557 -515.058159557 Force two-norm initial, final = 1.24604 7.29707e-05 Force max component initial, final = 1.17967 3.94833e-05 Final line search alpha, max atom move = 1 3.94833e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56663 | 0.56663 | 0.56663 | 0.0 | 84.46 Neigh | 0.041723 | 0.041723 | 0.041723 | 0.0 | 6.22 Comm | 0.016629 | 0.016629 | 0.016629 | 0.0 | 2.48 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.07 Other | | 0.0453 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48043 -514.98264 -514.98264 429.55678 -59.64622 87.325158 1260.9914 -514.98264 0 48100 -514.9873 -514.9873 8.4850292 3.8857912 10.761079 10.808218 -514.9873 0 48200 -514.98738 -514.98738 11.916737 19.939284 0.41530283 15.395622 -514.98738 0 48300 -514.98738 -514.98738 -0.297591 -2.4450856 0.23220237 1.3201102 -514.98738 0 48400 -514.98738 -514.98738 0.75365927 0.98741137 0.15031629 1.1232501 -514.98738 0 48500 -514.98738 -514.98738 0.012303024 0.014727389 0.0092507684 0.012930915 -514.98738 0 48600 -514.98738 -514.98738 0.0010405763 0.00046648142 0.0015261378 0.0011291097 -514.98738 0 48669 -514.98738 -514.98738 -3.6159896e-05 -4.7501631e-05 -2.7016271e-05 -3.3961786e-05 -514.98738 0 Loop time of 1.14774 on 1 procs for 626 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.982638959 -514.987382258 -514.987382258 Force two-norm initial, final = 1.05531 6.49596e-08 Force max component initial, final = 0.999891 3.76814e-08 Final line search alpha, max atom move = 1 3.76814e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90083 | 0.90083 | 0.90083 | 0.0 | 78.49 Neigh | 0.10174 | 0.10174 | 0.10174 | 0.0 | 8.86 Comm | 0.022753 | 0.022753 | 0.022753 | 0.0 | 1.98 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.06 Other | | 0.1216 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 48669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48669 -514.92918 -514.92918 354.46784 -10.823003 61.747898 1012.4786 -514.92918 0 48700 -514.93209 -514.93209 1.3237006 3.5765307 7.9684698 -7.5738988 -514.93209 0 48800 -514.93226 -514.93226 -0.58189494 -0.84794472 -0.47452988 -0.42321022 -514.93226 0 48900 -514.93226 -514.93226 -0.73408133 -1.0776982 -0.11954927 -1.0049965 -514.93226 0 49000 -514.93226 -514.93226 -0.13720353 -0.13325903 -0.098390777 -0.17996077 -514.93226 0 49100 -514.93226 -514.93226 -0.019183461 -0.32871555 0.27742802 -0.0062628564 -514.93226 0 49197 -514.93226 -514.93226 -0.0016323698 -0.0078388972 0.0029142459 2.7542001e-05 -514.93226 0 Loop time of 0.89002 on 1 procs for 528 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.929179631 -514.932262821 -514.932262821 Force two-norm initial, final = 0.84584 7.04689e-06 Force max component initial, final = 0.80312 6.21994e-06 Final line search alpha, max atom move = 1 6.21994e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71778 | 0.71778 | 0.71778 | 0.0 | 80.65 Neigh | 0.030183 | 0.030183 | 0.030183 | 0.0 | 3.39 Comm | 0.06161 | 0.06161 | 0.06161 | 0.0 | 6.92 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.07 Other | | 0.07968 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49197 -514.89049 -514.89049 293.22109 52.56873 50.92576 776.16879 -514.89049 0 49200 -514.89087 -514.89087 544.24244 246.54335 245.31022 1140.8738 -514.89087 0 49300 -514.89233 -514.89233 -13.304683 16.728055 -20.689729 -35.952374 -514.89233 0 49400 -514.89233 -514.89233 1.1551415 2.2891775 0.22436428 0.95188282 -514.89233 0 49500 -514.89233 -514.89233 1.0784376 -0.41170662 1.0138371 2.6331824 -514.89233 0 49600 -514.89233 -514.89233 0.13772788 0.60579798 -0.85610233 0.66348801 -514.89233 0 49700 -514.89233 -514.89233 -0.10976851 -0.2278212 -0.11894806 0.017463733 -514.89233 0 49750 -514.89233 -514.89233 -0.034038542 -0.01857963 -0.046349722 -0.037186275 -514.89233 0 Loop time of 0.795979 on 1 procs for 553 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.890493113 -514.892334726 -514.892334726 Force two-norm initial, final = 0.649673 4.95005e-05 Force max component initial, final = 0.615853 3.67848e-05 Final line search alpha, max atom move = 1 3.67848e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67976 | 0.67976 | 0.67976 | 0.0 | 85.40 Neigh | 0.028172 | 0.028172 | 0.028172 | 0.0 | 3.54 Comm | 0.018939 | 0.018939 | 0.018939 | 0.0 | 2.38 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.08 Other | | 0.06834 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 49750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49750 -514.8666 -514.8666 213.60399 107.70618 2.9616503 530.14412 -514.8666 0 49800 -514.86744 -514.86744 -6.0185408 -14.388308 26.692454 -30.359768 -514.86744 0 49900 -514.86746 -514.86746 2.8358956 2.8057511 4.9316938 0.77024195 -514.86746 0 50000 -514.86746 -514.86746 2.3031867 3.9115875 2.1001328 0.8978397 -514.86746 0 50100 -514.86746 -514.86746 0.72314853 1.0450128 0.6063413 0.51809149 -514.86746 0 50200 -514.86746 -514.86746 -0.53250483 -0.86780081 -1.1219631 0.39224942 -514.86746 0 50300 -514.86746 -514.86746 0.0022115513 0.0036262302 0.0041095027 -0.001101079 -514.86746 0 50400 -514.86746 -514.86746 -0.00050333168 -0.00025229326 -0.0007237594 -0.00053394237 -514.86746 0 50500 -514.86746 -514.86746 4.4934034e-07 -5.0323243e-06 6.0398275e-06 3.4051782e-07 -514.86746 0 50556 -514.86746 -514.86746 3.5120414e-09 2.452246e-09 1.6831023e-10 7.9155681e-09 -514.86746 0 Loop time of 1.23609 on 1 procs for 806 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.866598438 -514.867461683 -514.867461683 Force two-norm initial, final = 0.450044 1.55236e-11 Force max component initial, final = 0.420747 6.28228e-12 Final line search alpha, max atom move = 1 6.28228e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0559 | 1.0559 | 1.0559 | 0.0 | 85.42 Neigh | 0.03288 | 0.03288 | 0.03288 | 0.0 | 2.66 Comm | 0.025679 | 0.025679 | 0.025679 | 0.0 | 2.08 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.07 Other | | 0.1207 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 50556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50556 -514.85488 -514.85488 67.989531 -29.20411 -10.218363 243.39107 -514.85488 0 50600 -514.85506 -514.85506 -1.1816906 -6.3457049 4.2978138 -1.4971807 -514.85506 0 50700 -514.85507 -514.85507 0.070678382 0.33423626 -0.57124458 0.44904347 -514.85507 0 50800 -514.85507 -514.85507 0.16707307 0.21628368 0.4937257 -0.20879018 -514.85507 0 50900 -514.85507 -514.85507 0.15867814 -0.04529832 0.04081339 0.48051934 -514.85507 0 51000 -514.85507 -514.85507 -0.0045141387 -0.00021051264 0.0025710423 -0.015902946 -514.85507 0 51100 -514.85507 -514.85507 -1.0158808e-05 -8.3916451e-06 -1.7152481e-05 -4.9322982e-06 -514.85507 0 51200 -514.85507 -514.85507 -2.3394121e-06 -2.2806695e-06 -2.7963442e-06 -1.9412227e-06 -514.85507 0 51235 -514.85507 -514.85507 -3.5802876e-08 -2.0282263e-07 -1.5460703e-07 2.5002103e-07 -514.85507 0 Loop time of 0.849679 on 1 procs for 679 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.854879452 -514.855066793 -514.855066793 Force two-norm initial, final = 0.204513 2.97681e-10 Force max component initial, final = 0.193199 1.98459e-10 Final line search alpha, max atom move = 1 1.98459e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73147 | 0.73147 | 0.73147 | 0.0 | 86.09 Neigh | 0.016156 | 0.016156 | 0.016156 | 0.0 | 1.90 Comm | 0.021446 | 0.021446 | 0.021446 | 0.0 | 2.52 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.09 Other | | 0.07968 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 51235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51235 -514.85365 -514.85365 7.6481052 5.1783947 -9.6947777 27.460699 -514.85365 0 51300 -514.85365 -514.85365 -0.021229937 0.17371162 0.021327839 -0.25872927 -514.85365 0 51400 -514.85365 -514.85365 0.076578896 0.080714194 0.060816478 0.088206016 -514.85365 0 51448 -514.85365 -514.85365 0.00029899144 0.0035750816 -0.00068791635 -0.0019901909 -514.85365 0 Loop time of 0.291782 on 1 procs for 213 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.853645654 -514.853648103 -514.853648103 Force two-norm initial, final = 0.0245183 4.0312e-06 Force max component initial, final = 0.0217992 2.83802e-06 Final line search alpha, max atom move = 1 2.83802e-06 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25901 | 0.25901 | 0.25901 | 0.0 | 88.77 Neigh | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.40 Comm | 0.0075941 | 0.0075941 | 0.0075941 | 0.0 | 2.60 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.09 Other | | 0.02371 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 51448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51448 -514.8631 -514.8631 -50.973962 39.178843 -9.17949 -182.92124 -514.8631 0 51500 -514.86321 -514.86321 -13.502128 -13.981621 -14.498338 -12.026425 -514.86321 0 51600 -514.86321 -514.86321 -1.0384647 0.022784433 -1.5644612 -1.5737175 -514.86321 0 51700 -514.86321 -514.86321 -0.17283093 -0.074095646 -0.085272525 -0.35912462 -514.86321 0 51800 -514.86321 -514.86321 -0.046519935 0.041949902 -0.0084687605 -0.17304095 -514.86321 0 51900 -514.86321 -514.86321 -0.0079810529 0.001593717 0.0096212289 -0.035158105 -514.86321 0 51902 -514.86321 -514.86321 -0.0027189511 -0.003092699 -0.0029253631 -0.0021387914 -514.86321 0 Loop time of 0.743362 on 1 procs for 454 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.863101168 -514.863210953 -514.863210953 Force two-norm initial, final = 0.155942 5.14677e-06 Force max component initial, final = 0.14521 2.45494e-06 Final line search alpha, max atom move = 1 2.45494e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64165 | 0.64165 | 0.64165 | 0.0 | 86.32 Neigh | 0.023231 | 0.023231 | 0.023231 | 0.0 | 3.13 Comm | 0.02573 | 0.02573 | 0.02573 | 0.0 | 3.46 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.06 Other | | 0.05218 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 51902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51902 -514.88396 -514.88396 -158.50038 -41.352731 -8.2203538 -425.92807 -514.88396 0 52000 -514.88456 -514.88456 3.9378552 5.008186 6.7841966 0.02118301 -514.88456 0 52100 -514.88457 -514.88457 0.7806141 -0.48025331 0.96607651 1.8560191 -514.88457 0 52200 -514.88457 -514.88457 0.57235106 0.38823762 -0.34235777 1.6711733 -514.88457 0 52300 -514.88457 -514.88457 -0.0078544954 -0.012492757 0.0010460309 -0.012116761 -514.88457 0 52348 -514.88457 -514.88457 0.00011372795 0.0011337259 0.00017869854 -0.00097124055 -514.88457 0 Loop time of 0.444902 on 1 procs for 446 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.883963966 -514.884565988 -514.884565988 Force two-norm initial, final = 0.356832 4.07214e-06 Force max component initial, final = 0.338101 9.09079e-07 Final line search alpha, max atom move = 1 9.09079e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37588 | 0.37588 | 0.37588 | 0.0 | 84.49 Neigh | 0.017294 | 0.017294 | 0.017294 | 0.0 | 3.89 Comm | 0.013275 | 0.013275 | 0.013275 | 0.0 | 2.98 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.10 Other | | 0.03793 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52348 -514.91916 -514.91916 -264.77676 -59.381966 -67.895015 -667.05331 -514.91916 0 52400 -514.92064 -514.92064 -6.0969666 -3.9985002 3.2479921 -17.540392 -514.92064 0 52500 -514.92067 -514.92067 -0.22674328 0.24149195 -0.82717463 -0.094547167 -514.92067 0 52600 -514.92067 -514.92067 0.61416721 0.6450275 0.85601751 0.34145661 -514.92067 0 52700 -514.92067 -514.92067 -0.2918954 -0.54407127 -0.071808384 -0.25980656 -514.92067 0 52800 -514.92067 -514.92067 0.00044972082 -0.00042452535 0.0018821693 -0.00010848146 -514.92067 0 52900 -514.92067 -514.92067 -5.2046801e-06 5.4855045e-06 -1.1124579e-05 -9.9749657e-06 -514.92067 0 53000 -514.92067 -514.92067 -7.3931335e-07 -1.0899036e-06 -1.8088674e-07 -9.4714974e-07 -514.92067 0 53100 -514.92067 -514.92067 -1.3452219e-07 4.1780723e-07 -5.9325667e-07 -2.2811712e-07 -514.92067 0 53156 -514.92067 -514.92067 -2.0844658e-09 -2.9941361e-09 -1.1066268e-08 7.8070068e-09 -514.92067 0 Loop time of 1.45463 on 1 procs for 808 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.919164736 -514.9206706 -514.9206706 Force two-norm initial, final = 0.561088 1.2258e-11 Force max component initial, final = 0.529433 8.78131e-12 Final line search alpha, max atom move = 1 8.78131e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2137 | 1.2137 | 1.2137 | 0.0 | 83.44 Neigh | 0.068056 | 0.068056 | 0.068056 | 0.0 | 4.68 Comm | 0.046218 | 0.046218 | 0.046218 | 0.0 | 3.18 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.07 Other | | 0.1255 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53156 -514.96955 -514.96955 -303.63726 8.0306805 -62.291107 -856.65135 -514.96955 0 53200 -514.97198 -514.97198 45.163696 21.74357 36.62334 77.124179 -514.97198 0 53300 -514.97208 -514.97208 0.40816306 0.9402376 1.5237363 -1.2394847 -514.97208 0 53400 -514.97208 -514.97208 -0.509903 0.44717517 -1.0033784 -0.9735058 -514.97208 0 53500 -514.97208 -514.97208 -0.12249852 0.089021396 -0.1670705 -0.28944647 -514.97208 0 53600 -514.97208 -514.97208 0.029360924 -0.00023416105 0.0130666 0.075250333 -514.97208 0 53700 -514.97208 -514.97208 0.0029630189 -0.0034055249 0.003231906 0.0090626756 -514.97208 0 53800 -514.97208 -514.97208 0.00042495951 -0.0005531832 0.00073154344 0.0010965183 -514.97208 0 53900 -514.97208 -514.97208 9.5524217e-07 1.2991429e-06 -8.8320255e-07 2.4497862e-06 -514.97208 0 54000 -514.97208 -514.97208 -1.5208212e-09 -5.6814281e-09 -4.3230657e-09 5.4420302e-09 -514.97208 0 Loop time of 1.23863 on 1 procs for 844 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.969550086 -514.972079617 -514.972079617 Force two-norm initial, final = 0.716957 1.09308e-11 Force max component initial, final = 0.679759 4.50692e-12 Final line search alpha, max atom move = 1 4.50692e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0256 | 1.0256 | 1.0256 | 0.0 | 82.80 Neigh | 0.039085 | 0.039085 | 0.039085 | 0.0 | 3.16 Comm | 0.047932 | 0.047932 | 0.047932 | 0.0 | 3.87 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.07 Other | | 0.125 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54000 -515.0351 -515.0351 -376.94708 50.195707 -115.78877 -1065.2482 -515.0351 0 54100 -515.03905 -515.03905 -30.191898 -19.375791 -58.99579 -12.204113 -515.03905 0 54200 -515.0391 -515.0391 -2.1676149 -2.6110275 1.4850132 -5.3768303 -515.0391 0 54300 -515.0391 -515.0391 1.131868 0.31970689 0.49152251 2.5843745 -515.0391 0 54400 -515.0391 -515.0391 0.20400805 0.13319329 0.16537326 0.31345762 -515.0391 0 54500 -515.0391 -515.0391 0.0079062301 0.0065934474 0.0074631778 0.009662065 -515.0391 0 54541 -515.0391 -515.0391 -0.0012798674 0.00067779206 -0.0032665356 -0.0012508587 -515.0391 0 Loop time of 1.198 on 1 procs for 541 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.035101502 -515.039101003 -515.039101003 Force two-norm initial, final = 0.895439 7.2299e-06 Force max component initial, final = 0.845052 2.59059e-06 Final line search alpha, max atom move = 1 2.59059e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9411 | 0.9411 | 0.9411 | 0.0 | 78.56 Neigh | 0.10264 | 0.10264 | 0.10264 | 0.0 | 8.57 Comm | 0.063814 | 0.063814 | 0.063814 | 0.0 | 5.33 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.05 Other | | 0.08971 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 134 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 : 54541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54541 -515.11633 -515.11633 -434.09777 85.99907 -93.763442 -1294.529 -515.11633 0 54600 -515.12168 -515.12168 24.470098 74.681957 -5.0061911 3.7345267 -515.12168 0 54700 -515.12189 -515.12189 -4.4654628 -5.8000073 0.41980463 -8.0161858 -515.12189 0 54800 -515.1219 -515.1219 5.2265244 3.0910192 11.270656 1.3178986 -515.1219 0 54892 -515.1219 -515.1219 0.021964567 -0.0094125115 0.049303902 0.026002311 -515.1219 0 Loop time of 0.798383 on 1 procs for 351 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.116328071 -515.12189616 -515.12189616 Force two-norm initial, final = 1.08345 5.86717e-05 Force max component initial, final = 1.02659 3.90867e-05 Final line search alpha, max atom move = 1 3.90867e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63139 | 0.63139 | 0.63139 | 0.0 | 79.08 Neigh | 0.060624 | 0.060624 | 0.060624 | 0.0 | 7.59 Comm | 0.012923 | 0.012923 | 0.012923 | 0.0 | 1.62 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.05 Other | | 0.09298 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54892 -515.21225 -515.21225 -506.56531 96.25824 -70.113915 -1545.8403 -515.21225 0 54900 -515.21811 -515.21811 75.007578 759.17444 -235.58794 -298.56377 -515.21811 0 55000 -515.21974 -515.21974 56.150534 23.643918 69.305823 75.501862 -515.21974 0 55100 -515.2198 -515.2198 -0.94562809 -0.16591908 -2.355867 -0.3150982 -515.2198 0 55200 -515.2198 -515.2198 0.23224596 0.65292101 0.16340077 -0.11958389 -515.2198 0 55300 -515.2198 -515.2198 0.19795536 0.31277178 0.17661101 0.10448329 -515.2198 0 55394 -515.2198 -515.2198 -0.0059470577 -0.0075839224 -0.0049997646 -0.0052574862 -515.2198 0 Loop time of 1.08832 on 1 procs for 502 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.212252595 -515.219800518 -515.219800518 Force two-norm initial, final = 1.28763 9.88161e-06 Force max component initial, final = 1.22542 6.00876e-06 Final line search alpha, max atom move = 1 6.00876e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86388 | 0.86388 | 0.86388 | 0.0 | 79.38 Neigh | 0.090157 | 0.090157 | 0.090157 | 0.0 | 8.28 Comm | 0.045915 | 0.045915 | 0.045915 | 0.0 | 4.22 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.05 Other | | 0.08774 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 55394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55394 -515.32173 -515.32173 -570.23921 89.920375 -42.503656 -1758.1343 -515.32173 0 55400 -515.32828 -515.32828 21.989673 -8.6578319 -38.542786 113.16964 -515.32828 0 55500 -515.33135 -515.33135 -1.3137065 0.43421367 4.0807282 -8.4560613 -515.33135 0 55600 -515.33137 -515.33137 8.705675 6.3540765 6.8725242 12.890424 -515.33137 0 55700 -515.33137 -515.33137 4.1867189 5.3692456 6.0431673 1.1477439 -515.33137 0 55800 -515.33137 -515.33137 0.99506071 2.0508974 -0.40981041 1.3440951 -515.33137 0 55900 -515.33137 -515.33137 0.59510723 0.17255661 1.0798611 0.53290393 -515.33137 0 56000 -515.33137 -515.33137 0.10221645 -0.020997677 0.31182335 0.015823682 -515.33137 0 56100 -515.33137 -515.33137 0.018841218 0.018327926 0.019206549 0.018989178 -515.33137 0 56118 -515.33137 -515.33137 0.00095528269 0.0041589209 0.0060472456 -0.0073403184 -515.33137 0 Loop time of 1.22088 on 1 procs for 724 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.321732133 -515.331371331 -515.331371331 Force two-norm initial, final = 1.46035 9.46728e-06 Force max component initial, final = 1.39314 5.81697e-06 Final line search alpha, max atom move = 1 5.81697e-06 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96757 | 0.96757 | 0.96757 | 0.0 | 79.25 Neigh | 0.088446 | 0.088446 | 0.088446 | 0.0 | 7.24 Comm | 0.02327 | 0.02327 | 0.02327 | 0.0 | 1.91 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.06 Other | | 0.1407 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 56118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56118 -515.44393 -515.44393 -680.80529 33.794152 -8.0050617 -2068.205 -515.44393 0 56200 -515.45658 -515.45658 42.737782 -13.131973 25.422399 115.92292 -515.45658 0 56300 -515.45684 -515.45684 -2.5616816 -3.4794839 1.7734765 -5.9790376 -515.45684 0 56400 -515.45685 -515.45685 1.2176112 3.2198785 -0.57914106 1.0120962 -515.45685 0 56500 -515.45685 -515.45685 1.4657307 1.443458 2.9935187 -0.039784602 -515.45685 0 56600 -515.45685 -515.45685 0.086869565 0.14169197 0.0029693553 0.11594737 -515.45685 0 56610 -515.45685 -515.45685 0.028705596 -0.068821903 0.026855958 0.12808273 -515.45685 0 Loop time of 1.13542 on 1 procs for 492 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.443927145 -515.456847116 -515.456847116 Force two-norm initial, final = 1.70697 0.000121215 Force max component initial, final = 1.63809 0.00010146 Final line search alpha, max atom move = 1 0.00010146 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88465 | 0.88465 | 0.88465 | 0.0 | 77.91 Neigh | 0.10151 | 0.10151 | 0.10151 | 0.0 | 8.94 Comm | 0.070158 | 0.070158 | 0.070158 | 0.0 | 6.18 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.05 Other | | 0.07843 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 150 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 : 56610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56610 -515.58082 -515.58082 -754.36491 -92.433035 -18.881484 -2151.7802 -515.58082 0 56700 -515.59505 -515.59505 5.9880668 51.234779 13.73804 -47.008619 -515.59505 0 56800 -515.59527 -515.59527 6.0524782 7.5058149 8.6601872 1.9914326 -515.59527 0 56900 -515.59527 -515.59527 -2.7661712 -3.8110573 -3.7081438 -0.77931256 -515.59527 0 57000 -515.59528 -515.59528 0.37913347 -6.8862711 6.0545308 1.9691407 -515.59528 0 57100 -515.59528 -515.59528 0.15276279 0.34327241 -0.0084709399 0.1234869 -515.59528 0 57189 -515.59528 -515.59528 -0.00069427786 0.0010105209 -0.0015082862 -0.0015850683 -515.59528 0 Loop time of 1.39322 on 1 procs for 579 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.580820271 -515.595275769 -515.595275769 Force two-norm initial, final = 1.7815 2.29671e-06 Force max component initial, final = 1.70335 1.25488e-06 Final line search alpha, max atom move = 1 1.25488e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97857 | 0.97857 | 0.97857 | 0.0 | 70.24 Neigh | 0.1918 | 0.1918 | 0.1918 | 0.0 | 13.77 Comm | 0.054098 | 0.054098 | 0.054098 | 0.0 | 3.88 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.05 Other | | 0.168 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 224 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57189 -515.72785 -515.72785 -772.60707 -186.59485 6.8164765 -2138.0428 -515.72785 0 57200 -515.7393 -515.7393 -109.66647 -6.1522565 -240.30875 -82.538398 -515.7393 0 57300 -515.7423 -515.7423 12.812102 -4.9382812 12.196542 31.178046 -515.7423 0 57400 -515.74231 -515.74231 -0.85581205 -1.414863 4.8683034 -6.0208765 -515.74231 0 57500 -515.74232 -515.74232 -0.64784719 -1.5131832 -3.0821844 2.651826 -515.74232 0 57600 -515.74232 -515.74232 -0.033590436 -0.019614757 -0.054443788 -0.026712763 -515.74232 0 57700 -515.74232 -515.74232 0.012036476 0.010304989 -0.0089490775 0.034753518 -515.74232 0 57800 -515.74232 -515.74232 -6.4842672e-07 -1.4203638e-05 1.791717e-05 -5.6588123e-06 -515.74232 0 57900 -515.74232 -515.74232 7.7843565e-06 8.8714593e-06 6.7413235e-06 7.7402866e-06 -515.74232 0 57926 -515.74232 -515.74232 -6.3849735e-07 -1.4257656e-06 -3.0448193e-07 -1.8524452e-07 -515.74232 0 Loop time of 0.986094 on 1 procs for 737 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.727846575 -515.742317681 -515.742317681 Force two-norm initial, final = 1.77832 1.16571e-09 Force max component initial, final = 1.69148 1.12719e-09 Final line search alpha, max atom move = 1 1.12719e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79327 | 0.79327 | 0.79327 | 0.0 | 80.45 Neigh | 0.046526 | 0.046526 | 0.046526 | 0.0 | 4.72 Comm | 0.025562 | 0.025562 | 0.025562 | 0.0 | 2.59 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.08 Other | | 0.1197 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57926 -515.87413 -515.87413 -696.89621 -220.133 102.82564 -1973.3813 -515.87413 0 58000 -515.8865 -515.8865 14.079174 14.650385 12.08308 15.504058 -515.8865 0 58100 -515.88659 -515.88659 -2.4651424 -14.815245 2.1564409 5.2633765 -515.88659 0 58200 -515.8866 -515.8866 -2.5298791 -3.1052247 -5.2964856 0.812073 -515.8866 0 58300 -515.8866 -515.8866 -1.5977441 -1.8699432 -0.85386907 -2.0694199 -515.8866 0 58368 -515.8866 -515.8866 0.0080220687 -0.033156046 0.036823235 0.020399017 -515.8866 0 Loop time of 0.637132 on 1 procs for 442 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.874133774 -515.886596238 -515.886596238 Force two-norm initial, final = 1.64979 4.41952e-05 Force max component initial, final = 1.56033 2.91003e-05 Final line search alpha, max atom move = 1 2.91003e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52969 | 0.52969 | 0.52969 | 0.0 | 83.14 Neigh | 0.033373 | 0.033373 | 0.033373 | 0.0 | 5.24 Comm | 0.016116 | 0.016116 | 0.016116 | 0.0 | 2.53 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.09 Other | | 0.05732 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 58368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58368 -516.00492 -516.00492 -585.15673 -292.02001 211.51256 -1674.9627 -516.00492 0 58400 -516.01328 -516.01328 27.12216 -3.7164487 -80.58635 165.66928 -516.01328 0 58500 -516.01395 -516.01395 -0.61445006 -1.771323 1.6336646 -1.7056917 -516.01395 0 58600 -516.01396 -516.01396 -2.3842641 -3.5229222 -2.043152 -1.5867181 -516.01396 0 58700 -516.01396 -516.01396 0.11369795 -0.93747081 1.2942055 -0.015640798 -516.01396 0 58800 -516.01396 -516.01396 -0.22320839 -0.10289109 -0.86566633 0.29893224 -516.01396 0 58900 -516.01396 -516.01396 -0.20333359 -0.79517243 0.37092871 -0.18575704 -516.01396 0 59000 -516.01396 -516.01396 -0.013018616 -0.032755927 0.016028033 -0.022327954 -516.01396 0 59029 -516.01396 -516.01396 0.031255658 0.046860057 -0.01354282 0.060449737 -516.01396 0 Loop time of 1.54982 on 1 procs for 661 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.004917731 -516.013962301 -516.013962301 Force two-norm initial, final = 1.42179 6.25726e-05 Force max component initial, final = 1.32374 4.77824e-05 Final line search alpha, max atom move = 1 4.77824e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2395 | 1.2395 | 1.2395 | 0.0 | 79.98 Neigh | 0.10573 | 0.10573 | 0.10573 | 0.0 | 6.82 Comm | 0.040807 | 0.040807 | 0.040807 | 0.0 | 2.63 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.013009 | 0.013009 | 0.013009 | 0.0 | 0.84 Other | | 0.1506 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 119 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59029 -516.10585 -516.10585 -435.34463 -384.25785 326.10978 -1247.8858 -516.10585 0 59100 -516.11083 -516.11083 22.891683 81.008991 -76.930991 64.59705 -516.11083 0 59200 -516.11089 -516.11089 -1.400665 -3.0964744 1.483446 -2.5889665 -516.11089 0 59300 -516.11089 -516.11089 -0.98299294 -1.4966501 -0.90069635 -0.55163232 -516.11089 0 59400 -516.11089 -516.11089 -0.0036127129 -0.041789984 -0.092103516 0.12305536 -516.11089 0 59484 -516.11089 -516.11089 3.7952041e-05 0.00058113275 -0.00060688606 0.00013960944 -516.11089 0 Loop time of 1.07017 on 1 procs for 455 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.10584782 -516.110893307 -516.110893307 Force two-norm initial, final = 1.11276 6.78634e-07 Force max component initial, final = 0.985848 4.79227e-07 Final line search alpha, max atom move = 1 4.79227e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84472 | 0.84472 | 0.84472 | 0.0 | 78.93 Neigh | 0.085971 | 0.085971 | 0.085971 | 0.0 | 8.03 Comm | 0.029409 | 0.029409 | 0.029409 | 0.0 | 2.75 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.05 Other | | 0.1094 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 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 : 59484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59484 -516.16649 -516.16649 -257.782 -471.87862 432.65315 -734.12053 -516.16649 0 59500 -516.16795 -516.16795 -6.7875917 147.23646 -53.98012 -113.61912 -516.16795 0 59600 -516.16826 -516.16826 -10.851034 -6.5641469 -50.362405 24.37345 -516.16826 0 59700 -516.16828 -516.16828 -0.0044184751 -3.7901886 1.1322965 2.6446366 -516.16828 0 59800 -516.16828 -516.16828 -0.8946763 -0.76333897 -2.7922655 0.87157553 -516.16828 0 59900 -516.16828 -516.16828 0.57845797 0.77996432 0.56872733 0.38668228 -516.16828 0 60000 -516.16828 -516.16828 0.030019999 0.055085383 0.010231784 0.024742829 -516.16828 0 60100 -516.16828 -516.16828 2.5631907e-05 -5.777632e-05 0.00014308811 -8.416072e-06 -516.16828 0 60200 -516.16828 -516.16828 2.1238517e-06 2.0822166e-06 1.0776894e-06 3.211649e-06 -516.16828 0 60300 -516.16828 -516.16828 3.252021e-08 -1.4716173e-08 2.5942034e-08 8.6334769e-08 -516.16828 0 Loop time of 1.77949 on 1 procs for 816 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.166492415 -516.168283439 -516.168283439 Force two-norm initial, final = 0.793716 7.29655e-11 Force max component initial, final = 0.579812 6.81938e-11 Final line search alpha, max atom move = 1 6.81938e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4622 | 1.4622 | 1.4622 | 0.0 | 82.17 Neigh | 0.13924 | 0.13924 | 0.13924 | 0.0 | 7.82 Comm | 0.043302 | 0.043302 | 0.043302 | 0.0 | 2.43 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.05 Other | | 0.1337 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 124 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 : 60300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60300 -516.18424 -516.18424 -74.167701 -528.26419 513.19251 -207.43142 -516.18424 0 60400 -516.18448 -516.18448 -0.21073265 -1.1764979 0.1485265 0.39577349 -516.18448 0 60500 -516.18448 -516.18448 0.054636849 0.12775819 0.024638315 0.011514048 -516.18448 0 60600 -516.18448 -516.18448 0.0027260947 0.0010373732 0.0036511264 0.0034897845 -516.18448 0 60700 -516.18448 -516.18448 -0.00028287399 -0.0022913035 0.0015468334 -0.00010415188 -516.18448 0 60759 -516.18448 -516.18448 3.9508038e-06 2.5039137e-06 4.5587603e-06 4.7897375e-06 -516.18448 0 Loop time of 0.47703 on 1 procs for 459 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.184238628 -516.184481224 -516.184481224 Force two-norm initial, final = 0.606766 6.27187e-09 Force max component initial, final = 0.417164 3.78249e-09 Final line search alpha, max atom move = 1 3.78249e-09 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41487 | 0.41487 | 0.41487 | 0.0 | 86.97 Neigh | 0.0047944 | 0.0047944 | 0.0047944 | 0.0 | 1.01 Comm | 0.013559 | 0.013559 | 0.013559 | 0.0 | 2.84 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.11 Other | | 0.04321 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60759 -516.16622 -516.16622 84.389774 16.064721 0.30124196 236.80336 -516.16622 0 60800 -516.16638 -516.16638 -2.4926003 -17.741512 -9.1337092 19.397421 -516.16638 0 60900 -516.16639 -516.16639 -1.7813539 0.20248674 -2.3963315 -3.1502169 -516.16639 0 61000 -516.16639 -516.16639 -1.075935 -1.539222 -0.94169052 -0.7468924 -516.16639 0 61100 -516.16639 -516.16639 -1.4431405 -3.5695504 -0.28954337 -0.47032788 -516.16639 0 61200 -516.16639 -516.16639 -0.0038841105 -0.0073044695 -0.018746029 0.014398167 -516.16639 0 61265 -516.16639 -516.16639 0.0016313446 0.019896199 -0.034075692 0.019073527 -516.16639 0 Loop time of 0.585628 on 1 procs for 506 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.166215249 -516.166388362 -516.166388362 Force two-norm initial, final = 0.197867 3.4734e-05 Force max component initial, final = 0.186993 2.69098e-05 Final line search alpha, max atom move = 1 2.69098e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49143 | 0.49143 | 0.49143 | 0.0 | 83.91 Neigh | 0.013623 | 0.013623 | 0.013623 | 0.0 | 2.33 Comm | 0.015692 | 0.015692 | 0.015692 | 0.0 | 2.68 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.09 Other | | 0.06424 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 61265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61265 -516.14316 -516.14316 105.00224 -523.27176 536.07229 302.20619 -516.14316 0 61300 -516.14353 -516.14353 19.58394 -18.671184 0.45559271 76.967412 -516.14353 0 61400 -516.14355 -516.14355 0.2101823 -0.31555559 0.71891774 0.22718475 -516.14355 0 61500 -516.14355 -516.14355 -0.023316333 0.46515571 -0.45217837 -0.082926333 -516.14355 0 61600 -516.14355 -516.14355 0.10640252 0.11245083 0.069923238 0.1368335 -516.14355 0 61700 -516.14355 -516.14355 -0.005104629 -0.0044385362 -0.0053644904 -0.0055108604 -516.14355 0 61800 -516.14355 -516.14355 0.00022058822 0.00020371543 0.00022523997 0.00023280925 -516.14355 0 61900 -516.14355 -516.14355 -2.5647719e-07 -2.7262315e-07 2.7284136e-07 -7.6964979e-07 -516.14355 0 62000 -516.14355 -516.14355 -5.073078e-08 9.8260649e-08 -2.1847326e-07 -3.1979733e-08 -516.14355 0 62006 -516.14355 -516.14355 -6.2591512e-09 -9.9621173e-09 -2.8556811e-09 -5.9596551e-09 -516.14355 0 Loop time of 1.00899 on 1 procs for 741 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.143158678 -516.143545285 -516.143545285 Force two-norm initial, final = 0.643027 1.95768e-11 Force max component initial, final = 0.423332 7.86964e-12 Final line search alpha, max atom move = 1 7.86964e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85945 | 0.85945 | 0.85945 | 0.0 | 85.18 Neigh | 0.024388 | 0.024388 | 0.024388 | 0.0 | 2.42 Comm | 0.023378 | 0.023378 | 0.023378 | 0.0 | 2.32 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.09 Other | | 0.1007 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62006 -516.09607 -516.09607 226.85697 -476.45195 532.00532 625.01755 -516.09607 0 62100 -516.09732 -516.09732 9.2618898 6.229449 17.107067 4.449153 -516.09732 0 62200 -516.09732 -516.09732 -1.7781649 -0.990772 -4.6400697 0.29634697 -516.09732 0 62300 -516.09732 -516.09732 -0.87133388 -1.0374246 0.081103066 -1.6576801 -516.09732 0 62400 -516.09732 -516.09732 6.5045908e-05 0.023232706 0.0053748156 -0.028412384 -516.09732 0 62500 -516.09732 -516.09732 0.0035548201 0.0044024301 0.0082144371 -0.0019524068 -516.09732 0 62600 -516.09732 -516.09732 0.00013557869 0.00013997049 0.00021905166 4.7713924e-05 -516.09732 0 62633 -516.09732 -516.09732 2.4912832e-05 1.1050339e-05 2.3128323e-05 4.0559834e-05 -516.09732 0 Loop time of 0.716045 on 1 procs for 627 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 = -516.096071771 -516.097322584 -516.097322584 Force two-norm initial, final = 0.767665 6.08635e-08 Force max component initial, final = 0.4936 3.20295e-08 Final line search alpha, max atom move = 1 3.20295e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6078 | 0.6078 | 0.6078 | 0.0 | 84.88 Neigh | 0.021422 | 0.021422 | 0.021422 | 0.0 | 2.99 Comm | 0.020981 | 0.020981 | 0.020981 | 0.0 | 2.93 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.10 Other | | 0.065 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62633 -516.03775 -516.03775 304.08611 -384.20905 492.43653 804.03087 -516.03775 0 62700 -516.03967 -516.03967 0.84028214 -0.37075347 -11.702594 14.594194 -516.03967 0 62800 -516.03969 -516.03969 -0.44605569 -0.76056337 0.7649809 -1.3425846 -516.03969 0 62900 -516.03969 -516.03969 -0.13346082 -0.31261761 -0.030797613 -0.056967227 -516.03969 0 63000 -516.03969 -516.03969 0.032955383 -0.00097752442 0.091342572 0.0085011024 -516.03969 0 63016 -516.03969 -516.03969 0.011936789 0.020600346 0.018808784 -0.0035987629 -516.03969 0 Loop time of 0.606364 on 1 procs for 383 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.037751885 -516.039689508 -516.039689508 Force two-norm initial, final = 0.831341 2.22748e-05 Force max component initial, final = 0.635054 1.62771e-05 Final line search alpha, max atom move = 1 1.62771e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49289 | 0.49289 | 0.49289 | 0.0 | 81.29 Neigh | 0.047405 | 0.047405 | 0.047405 | 0.0 | 7.82 Comm | 0.025918 | 0.025918 | 0.025918 | 0.0 | 4.27 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.07 Other | | 0.03963 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63016 -515.97906 -515.97906 342.48769 -256.35591 428.89061 854.92838 -515.97906 0 63100 -515.98116 -515.98116 9.7228887 9.3833562 10.547186 9.2381237 -515.98116 0 63200 -515.98117 -515.98117 0.2392696 -2.3886881 2.8482098 0.25828705 -515.98117 0 63300 -515.98117 -515.98117 -0.5399715 1.1101271 -1.853796 -0.87624558 -515.98117 0 63400 -515.98117 -515.98117 0.075233207 0.063213137 0.098139195 0.064347289 -515.98117 0 63500 -515.98117 -515.98117 0.024380484 0.022191945 0.02040149 0.030548015 -515.98117 0 63532 -515.98117 -515.98117 0.0011863059 0.0010433321 -0.00014010335 0.0026556889 -515.98117 0 Loop time of 0.655289 on 1 procs for 516 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.979057811 -515.981168046 -515.981168046 Force two-norm initial, final = 0.812657 5.52598e-06 Force max component initial, final = 0.675372 2.09782e-06 Final line search alpha, max atom move = 1 2.09782e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54246 | 0.54246 | 0.54246 | 0.0 | 82.78 Neigh | 0.032425 | 0.032425 | 0.032425 | 0.0 | 4.95 Comm | 0.017806 | 0.017806 | 0.017806 | 0.0 | 2.72 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.09 Other | | 0.06193 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 63532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63532 -515.9281 -515.9281 353.50041 -100.46148 352.45254 808.51016 -515.9281 0 63600 -515.92989 -515.92989 26.046536 17.55132 51.880971 8.7073174 -515.92989 0 63700 -515.92993 -515.92993 -5.1832755 -6.6094294 -3.057852 -5.8825451 -515.92993 0 63800 -515.92993 -515.92993 0.15326024 -0.043472518 0.53569149 -0.032438245 -515.92993 0 63900 -515.92993 -515.92993 0.37026071 0.41646251 0.28625688 0.40806273 -515.92993 0 64000 -515.92993 -515.92993 -0.00093048844 0.0015445173 -0.0055184554 0.0011824728 -515.92993 0 64061 -515.92993 -515.92993 -8.8271891e-06 0.00051780555 -0.0005738815 2.9594391e-05 -515.92993 0 Loop time of 0.632039 on 1 procs for 529 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.928101969 -515.92993168 -515.92993168 Force two-norm initial, final = 0.730165 6.46419e-07 Force max component initial, final = 0.63883 4.53524e-07 Final line search alpha, max atom move = 1 4.53524e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5248 | 0.5248 | 0.5248 | 0.0 | 83.03 Neigh | 0.036216 | 0.036216 | 0.036216 | 0.0 | 5.73 Comm | 0.018813 | 0.018813 | 0.018813 | 0.0 | 2.98 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.09 Other | | 0.05153 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64061 -515.89045 -515.89045 322.83553 20.772068 265.29897 682.43555 -515.89045 0 64100 -515.89165 -515.89165 -3.2823019 12.444663 -17.974358 -4.3172105 -515.89165 0 64200 -515.8917 -515.8917 0.72941226 2.3656604 2.2569324 -2.4343561 -515.8917 0 64300 -515.8917 -515.8917 -0.081554468 0.13043935 0.03991552 -0.41501828 -515.8917 0 64400 -515.8917 -515.8917 0.1437458 0.26888319 0.31857724 -0.15622303 -515.8917 0 64500 -515.8917 -515.8917 5.2004704e-05 0.00077707671 0.00054831772 -0.0011693803 -515.8917 0 64600 -515.8917 -515.8917 6.5447931e-05 6.925629e-05 0.00010360789 2.3479617e-05 -515.8917 0 64626 -515.8917 -515.8917 0.00010928724 0.00014545325 0.00012541509 5.6993372e-05 -515.8917 0 Loop time of 1.02454 on 1 procs for 565 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.890453377 -515.891704319 -515.891704319 Force two-norm initial, final = 0.601784 1.58768e-07 Force max component initial, final = 0.539329 1.14974e-07 Final line search alpha, max atom move = 1 1.14974e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88582 | 0.88582 | 0.88582 | 0.0 | 86.46 Neigh | 0.022793 | 0.022793 | 0.022793 | 0.0 | 2.22 Comm | 0.01765 | 0.01765 | 0.01765 | 0.0 | 1.72 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.06 Other | | 0.09757 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 64626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64626 -515.86649 -515.86649 175.52426 -89.359877 157.44768 458.48498 -515.86649 0 64700 -515.86699 -515.86699 -9.470713 -24.21762 -2.5758115 -1.618707 -515.86699 0 64800 -515.867 -515.867 2.6205748 2.0819302 0.89001994 4.8897743 -515.867 0 64900 -515.867 -515.867 -0.352985 -0.58715749 0.66067775 -1.1324753 -515.867 0 65000 -515.867 -515.867 0.016152323 0.061617125 0.12278608 -0.13594623 -515.867 0 65100 -515.867 -515.867 0.0011806285 -0.015554998 0.0083358153 0.010761068 -515.867 0 65200 -515.867 -515.867 0.0030370264 0.0010515367 0.0014805675 0.006578975 -515.867 0 65237 -515.867 -515.867 9.4323848e-05 0.00011618596 -3.7229871e-05 0.00020401545 -515.867 0 Loop time of 0.753662 on 1 procs for 611 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.866485676 -515.866998104 -515.866998104 Force two-norm initial, final = 0.402379 5.1364e-07 Force max component initial, final = 0.362411 1.61259e-07 Final line search alpha, max atom move = 1 1.61259e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63888 | 0.63888 | 0.63888 | 0.0 | 84.77 Neigh | 0.033338 | 0.033338 | 0.033338 | 0.0 | 4.42 Comm | 0.018912 | 0.018912 | 0.018912 | 0.0 | 2.51 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.10 Other | | 0.06169 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 65237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65237 -515.85426 -515.85426 91.483537 -51.964694 67.845659 258.56964 -515.85426 0 65300 -515.85439 -515.85439 -2.6935315 -2.4218284 -3.757878 -1.900888 -515.85439 0 65400 -515.85439 -515.85439 0.0071040503 0.0020309662 0.056816344 -0.037535159 -515.85439 0 65500 -515.85439 -515.85439 0.0044252326 -0.011109722 0.015879012 0.0085064075 -515.85439 0 65600 -515.85439 -515.85439 -0.0048457068 -0.0048902404 -0.0049944297 -0.0046524503 -515.85439 0 65700 -515.85439 -515.85439 -1.7860461e-06 -6.3041818e-05 6.0855052e-05 -3.1713721e-06 -515.85439 0 65800 -515.85439 -515.85439 -9.1125609e-09 -2.5564127e-08 2.5456424e-08 -2.722998e-08 -515.85439 0 65826 -515.85439 -515.85439 -3.6461124e-09 -6.008313e-09 -5.7932099e-09 8.6318564e-10 -515.85439 0 Loop time of 0.728335 on 1 procs for 589 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.854260865 -515.854388155 -515.854388155 Force two-norm initial, final = 0.219711 8.90282e-12 Force max component initial, final = 0.204409 4.75018e-12 Final line search alpha, max atom move = 1 4.75018e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63785 | 0.63785 | 0.63785 | 0.0 | 87.58 Neigh | 0.018667 | 0.018667 | 0.018667 | 0.0 | 2.56 Comm | 0.017232 | 0.017232 | 0.017232 | 0.0 | 2.37 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.08 Other | | 0.05386 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65826 -515.85421 -515.85421 34.21717 44.726222 -14.370903 72.296192 -515.85421 0 65900 -515.85421 -515.85421 0.35508272 0.10865914 1.2351884 -0.27859941 -515.85421 0 66000 -515.85421 -515.85421 0.30562032 0.49287311 -0.29558855 0.71957641 -515.85421 0 66100 -515.85421 -515.85421 0.2102902 0.036147567 0.39374497 0.20097806 -515.85421 0 66200 -515.85421 -515.85421 0.021452929 0.025137088 0.026575241 0.012646457 -515.85421 0 66278 -515.85421 -515.85421 6.9912108e-05 0.00012729614 9.7979609e-05 -1.553943e-05 -515.85421 0 Loop time of 0.442419 on 1 procs for 452 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.854205689 -515.854214955 -515.854214955 Force two-norm initial, final = 0.0697164 1.70729e-07 Force max component initial, final = 0.0571561 1.00639e-07 Final line search alpha, max atom move = 1 1.00639e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38879 | 0.38879 | 0.38879 | 0.0 | 87.88 Neigh | 0.0017643 | 0.0017643 | 0.0017643 | 0.0 | 0.40 Comm | 0.01194 | 0.01194 | 0.01194 | 0.0 | 2.70 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.11 Other | | 0.03935 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 66278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66278 -515.86592 -515.86592 -21.50393 133.27623 -94.055789 -103.73223 -515.86592 0 66300 -515.86604 -515.86604 1.6024384 -0.3912662 -1.8355376 7.0341191 -515.86604 0 66400 -515.86605 -515.86605 -2.6601888 -1.9231239 -5.1587719 -0.89867066 -515.86605 0 66500 -515.86605 -515.86605 0.0030591206 -0.051802073 -0.023916577 0.084896012 -515.86605 0 66600 -515.86605 -515.86605 0.0026843258 0.003783556 0.0059405147 -0.0016710935 -515.86605 0 66670 -515.86605 -515.86605 3.4707435e-05 0.0024458698 -0.0024570663 0.00011531884 -515.86605 0 Loop time of 0.713774 on 1 procs for 392 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.865920168 -515.866048068 -515.866048068 Force two-norm initial, final = 0.16517 2.75938e-06 Force max component initial, final = 0.105368 1.94257e-06 Final line search alpha, max atom move = 1 1.94257e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60982 | 0.60982 | 0.60982 | 0.0 | 85.44 Neigh | 0.0097561 | 0.0097561 | 0.0097561 | 0.0 | 1.37 Comm | 0.027901 | 0.027901 | 0.027901 | 0.0 | 3.91 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.07 Other | | 0.06573 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66670 -515.8899 -515.8899 -165.81087 3.1075587 -188.64858 -311.89158 -515.8899 0 66700 -515.89045 -515.89045 -11.644044 -13.971041 -15.896615 -5.0644757 -515.89045 0 66800 -515.89047 -515.89047 0.089682567 0.24446168 0.56819746 -0.54361144 -515.89047 0 66900 -515.89047 -515.89047 -0.28033672 -0.74681547 0.061948037 -0.15614272 -515.89047 0 67000 -515.89047 -515.89047 0.034574873 0.19103359 -0.095061589 0.0077526164 -515.89047 0 67100 -515.89047 -515.89047 0.0076120614 0.004929355 0.013425354 0.0044814756 -515.89047 0 67106 -515.89047 -515.89047 0.0088815195 0.0056045327 0.0077476011 0.013292425 -515.89047 0 Loop time of 0.467472 on 1 procs for 436 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.88990401 -515.890471783 -515.890471783 Force two-norm initial, final = 0.313126 1.36544e-05 Force max component initial, final = 0.246576 1.05086e-05 Final line search alpha, max atom move = 1 1.05086e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39982 | 0.39982 | 0.39982 | 0.0 | 85.53 Neigh | 0.01637 | 0.01637 | 0.01637 | 0.0 | 3.50 Comm | 0.012787 | 0.012787 | 0.012787 | 0.0 | 2.74 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.09 Other | | 0.03795 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 67106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67106 -515.92722 -515.92722 -218.22401 50.954756 -268.05067 -437.57611 -515.92722 0 67200 -515.92826 -515.92826 1.9627485 -6.5887934 11.388706 1.0883323 -515.92826 0 67300 -515.92826 -515.92826 0.047777846 -0.36065598 -0.1699075 0.67389702 -515.92826 0 67400 -515.92826 -515.92826 0.16079921 0.065623481 0.85048445 -0.43371029 -515.92826 0 67500 -515.92826 -515.92826 -0.00043772556 0.0027804173 -0.0057501885 0.0016565945 -515.92826 0 67539 -515.92826 -515.92826 6.2050697e-05 9.288062e-05 4.3053926e-05 5.0217547e-05 -515.92826 0 Loop time of 0.580661 on 1 procs for 433 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.927220468 -515.928261577 -515.928261577 Force two-norm initial, final = 0.43852 2.78434e-07 Force max component initial, final = 0.345901 7.34082e-08 Final line search alpha, max atom move = 1 7.34082e-08 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48677 | 0.48677 | 0.48677 | 0.0 | 83.83 Neigh | 0.02993 | 0.02993 | 0.02993 | 0.0 | 5.15 Comm | 0.013973 | 0.013973 | 0.013973 | 0.0 | 2.41 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.07 Other | | 0.04947 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67539 -515.97374 -515.97374 -212.31124 207.48717 -340.10506 -504.31582 -515.97374 0 67600 -515.97508 -515.97508 -15.04454 -92.907312 42.153448 5.620242 -515.97508 0 67700 -515.97511 -515.97511 0.96849418 -0.82125814 3.3820817 0.34465896 -515.97511 0 67800 -515.97511 -515.97511 0.96125305 1.8036397 -0.60528856 1.685408 -515.97511 0 67900 -515.97511 -515.97511 0.4370115 0.30641366 0.37921312 0.62540773 -515.97511 0 67962 -515.97511 -515.97511 0.0030447181 0.0041561399 0.003220445 0.0017575694 -515.97511 0 Loop time of 0.540667 on 1 procs for 423 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.973744899 -515.975114526 -515.975114526 Force two-norm initial, final = 0.538846 5.3378e-06 Force max component initial, final = 0.398598 3.28402e-06 Final line search alpha, max atom move = 1 3.28402e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42152 | 0.42152 | 0.42152 | 0.0 | 77.96 Neigh | 0.036812 | 0.036812 | 0.036812 | 0.0 | 6.81 Comm | 0.030059 | 0.030059 | 0.030059 | 0.0 | 5.56 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.08 Other | | 0.05178 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 67962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67962 -516.0228 -516.0228 -166.15911 343.5893 -390.98265 -451.08399 -516.0228 0 68000 -516.02401 -516.02401 58.958058 21.618212 7.1858921 148.07007 -516.02401 0 68100 -516.02407 -516.02407 0.3761396 2.0846965 -7.7656851 6.8094073 -516.02407 0 68200 -516.02407 -516.02407 -0.31096509 -0.75952275 2.0190975 -2.19247 -516.02407 0 68300 -516.02407 -516.02407 -0.94141506 -0.96282922 -1.608823 -0.25259293 -516.02407 0 68400 -516.02407 -516.02407 -0.29409649 -0.23337368 -0.25191432 -0.39700146 -516.02407 0 68456 -516.02407 -516.02407 -0.0012081222 -0.0023082954 -0.00084566282 -0.0004704085 -516.02407 0 Loop time of 0.77512 on 1 procs for 494 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.022801071 -516.024073842 -516.024073842 Force two-norm initial, final = 0.571649 2.28779e-06 Force max component initial, final = 0.356468 1.82356e-06 Final line search alpha, max atom move = 1 1.82356e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63261 | 0.63261 | 0.63261 | 0.0 | 81.61 Neigh | 0.051644 | 0.051644 | 0.051644 | 0.0 | 6.66 Comm | 0.032417 | 0.032417 | 0.032417 | 0.0 | 4.18 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.06 Other | | 0.05786 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68456 -516.06539 -516.06539 -86.22349 455.46738 -426.22378 -287.91407 -516.06539 0 68500 -516.06616 -516.06616 -22.003878 -24.324904 -16.199517 -25.487214 -516.06616 0 68600 -516.06618 -516.06618 -0.053603687 -1.6152027 0.31221776 1.1421739 -516.06618 0 68700 -516.06619 -516.06619 -0.078743755 -0.359048 -0.38043228 0.50324901 -516.06619 0 68800 -516.06619 -516.06619 -0.035157369 0.15868083 -0.027494701 -0.23665823 -516.06619 0 68900 -516.06619 -516.06619 0.0014456327 -0.025167713 -0.011233652 0.040738263 -516.06619 0 68903 -516.06619 -516.06619 -0.0033948151 -0.051457593 0.030735407 0.010537741 -516.06619 0 Loop time of 0.760334 on 1 procs for 447 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.065386604 -516.066185901 -516.066185901 Force two-norm initial, final = 0.56085 4.85237e-05 Force max component initial, final = 0.359885 4.06465e-05 Final line search alpha, max atom move = 1 4.06465e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61105 | 0.61105 | 0.61105 | 0.0 | 80.37 Neigh | 0.053751 | 0.053751 | 0.053751 | 0.0 | 7.07 Comm | 0.031502 | 0.031502 | 0.031502 | 0.0 | 4.14 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.06 Other | | 0.06351 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68903 -516.09089 -516.09089 -34.511406 495.53661 -452.30397 -146.76686 -516.09089 0 69000 -516.09121 -516.09121 11.622948 11.306637 16.741833 6.8203749 -516.09121 0 69100 -516.09121 -516.09121 0.3394794 -0.19869833 0.98133285 0.23580367 -516.09121 0 69200 -516.09121 -516.09121 0.071691171 0.083618122 0.07347543 0.057979961 -516.09121 0 69300 -516.09121 -516.09121 -2.7469045e-05 -0.0002198152 -0.00014717831 0.00028458638 -516.09121 0 69400 -516.09121 -516.09121 -1.8440189e-06 1.4049528e-05 -1.2790661e-05 -6.7909231e-06 -516.09121 0 69407 -516.09121 -516.09121 6.6538282e-05 2.3313096e-05 8.8904308e-06 0.00016741132 -516.09121 0 Loop time of 0.52907 on 1 procs for 504 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.090888411 -516.091209528 -516.091209528 Force two-norm initial, final = 0.548686 1.35437e-07 Force max component initial, final = 0.391516 1.32273e-07 Final line search alpha, max atom move = 1 1.32273e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45816 | 0.45816 | 0.45816 | 0.0 | 86.60 Neigh | 0.016019 | 0.016019 | 0.016019 | 0.0 | 3.03 Comm | 0.01405 | 0.01405 | 0.01405 | 0.0 | 2.66 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.10 Other | | 0.04021 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69407 -516.08954 -516.08954 4.3395732 465.12386 -457.97757 5.8724217 -516.08954 0 69500 -516.08962 -516.08962 0.0013960426 0.0014755525 0.030399168 -0.027686592 -516.08962 0 69600 -516.08962 -516.08962 4.9741066e-05 0.00018806058 0.00063984224 -0.00067867963 -516.08962 0 69616 -516.08962 -516.08962 0.00010329117 0.00023987893 2.7425678e-05 4.2568891e-05 -516.08962 0 Loop time of 0.236493 on 1 procs for 209 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.089536839 -516.089622567 -516.089622567 Force two-norm initial, final = 0.515776 1.95771e-07 Force max component initial, final = 0.367475 1.89475e-07 Final line search alpha, max atom move = 1 1.89475e-07 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20713 | 0.20713 | 0.20713 | 0.0 | 87.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065687 | 0.0065687 | 0.0065687 | 0.0 | 2.78 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.10 Other | | 0.02249 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 69616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69616 -516.05312 -516.05312 46.294902 377.17561 -440.92271 202.6318 -516.05312 0 69700 -516.05365 -516.05365 6.237711 13.165494 6.1012101 -0.55357088 -516.05365 0 69800 -516.05365 -516.05365 -0.088901859 -0.13247715 0.19899841 -0.33322683 -516.05365 0 69890 -516.05365 -516.05365 0.041540315 0.045285628 0.049871667 0.029463649 -516.05365 0 Loop time of 0.333014 on 1 procs for 274 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.053120981 -516.053652955 -516.053652955 Force two-norm initial, final = 0.500195 6.18742e-05 Force max component initial, final = 0.348356 3.94116e-05 Final line search alpha, max atom move = 1 3.94116e-05 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2898 | 0.2898 | 0.2898 | 0.0 | 87.02 Neigh | 0.010814 | 0.010814 | 0.010814 | 0.0 | 3.25 Comm | 0.0082519 | 0.0082519 | 0.0082519 | 0.0 | 2.48 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.09 Other | | 0.02382 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69890 -515.97828 -515.97828 248.22345 337.07065 -366.73573 774.33542 -515.97828 0 69900 -515.98061 -515.98061 -94.926181 -99.536776 -49.874299 -135.36747 -515.98061 0 70000 -515.9811 -515.9811 -0.90690788 -2.1383606 -9.0491539 8.4667909 -515.9811 0 70100 -515.98111 -515.98111 -0.30152516 -0.056092754 0.076904184 -0.92538692 -515.98111 0 70200 -515.98111 -515.98111 -0.054603947 0.018212233 -0.33835436 0.15633028 -515.98111 0 70300 -515.98111 -515.98111 0.011467928 0.016316701 0.013509017 0.0045780662 -515.98111 0 70339 -515.98111 -515.98111 -0.0011715425 -0.0012284329 -0.0010805717 -0.0012056228 -515.98111 0 Loop time of 0.939329 on 1 procs for 449 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.978277162 -515.98111333 -515.98111333 Force two-norm initial, final = 0.774886 1.90256e-06 Force max component initial, final = 0.611798 9.70681e-07 Final line search alpha, max atom move = 1 9.70681e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75293 | 0.75293 | 0.75293 | 0.0 | 80.16 Neigh | 0.073524 | 0.073524 | 0.073524 | 0.0 | 7.83 Comm | 0.030256 | 0.030256 | 0.030256 | 0.0 | 3.22 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.05 Other | | 0.08203 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 70339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70339 -515.87061 -515.87061 440.40971 266.46767 -266.5498 1321.3113 -515.87061 0 70400 -515.87708 -515.87708 -6.5511311 12.914682 -56.373433 23.805358 -515.87708 0 70500 -515.87729 -515.87729 0.38636951 1.3466517 2.1934758 -2.381019 -515.87729 0 70600 -515.8773 -515.8773 -1.1622633 -0.77060585 -1.699482 -1.0167022 -515.8773 0 70691 -515.8773 -515.8773 0.065878537 0.13648524 -0.052919831 0.1140702 -515.8773 0 Loop time of 0.532184 on 1 procs for 352 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.870610979 -515.877298834 -515.877298834 Force two-norm initial, final = 1.15842 0.000169719 Force max component initial, final = 1.04415 0.000107893 Final line search alpha, max atom move = 1 0.000107893 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36628 | 0.36628 | 0.36628 | 0.0 | 68.83 Neigh | 0.10398 | 0.10398 | 0.10398 | 0.0 | 19.54 Comm | 0.013546 | 0.013546 | 0.013546 | 0.0 | 2.55 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.07 Other | | 0.04795 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70691 -515.74266 -515.74266 577.54335 188.92564 -169.18091 1712.8853 -515.74266 0 70700 -515.75081 -515.75081 -260.52875 -378.50368 -268.50619 -134.57639 -515.75081 0 70800 -515.75267 -515.75267 -22.353329 -23.466117 -48.801337 5.2074656 -515.75267 0 70900 -515.75269 -515.75269 -3.7867916 2.3195348 -14.462448 0.78253857 -515.75269 0 71000 -515.75269 -515.75269 -0.16489851 0.62158678 -0.37861245 -0.73766986 -515.75269 0 71100 -515.75269 -515.75269 -0.049068003 0.050439099 -0.15008604 -0.047557065 -515.75269 0 71116 -515.75269 -515.75269 -0.0038347226 0.0073771649 -0.0030030509 -0.015878282 -515.75269 0 Loop time of 0.548515 on 1 procs for 425 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.742657893 -515.752692786 -515.752692786 Force two-norm initial, final = 1.45838 1.73076e-05 Force max component initial, final = 1.35402 1.25499e-05 Final line search alpha, max atom move = 1 1.25499e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39523 | 0.39523 | 0.39523 | 0.0 | 72.05 Neigh | 0.082685 | 0.082685 | 0.082685 | 0.0 | 15.07 Comm | 0.014981 | 0.014981 | 0.014981 | 0.0 | 2.73 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.08 Other | | 0.05509 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 71116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71116 -515.60685 -515.60685 681.22411 131.91776 -69.268443 1981.023 -515.60685 0 71200 -515.61944 -515.61944 19.487439 -8.0270986 3.2479228 63.241493 -515.61944 0 71300 -515.61947 -515.61947 -0.84075126 -2.4423503 -0.76307822 0.68317472 -515.61947 0 71400 -515.61948 -515.61948 -0.633465 -0.68116059 -2.3962157 1.1769813 -515.61948 0 71500 -515.61948 -515.61948 0.92782643 0.63691589 0.90781506 1.2387483 -515.61948 0 71600 -515.61948 -515.61948 -0.32259391 0.045246958 -0.51163903 -0.50138965 -515.61948 0 71700 -515.61948 -515.61948 0.10860022 0.28519395 0.17956607 -0.13895936 -515.61948 0 71708 -515.61948 -515.61948 0.038054064 0.051190469 0.082863704 -0.01989198 -515.61948 0 Loop time of 0.774854 on 1 procs for 592 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.606846835 -515.619475861 -515.619475861 Force two-norm initial, final = 1.66878 0.000103178 Force max component initial, final = 1.56659 6.55598e-05 Final line search alpha, max atom move = 1 6.55598e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63445 | 0.63445 | 0.63445 | 0.0 | 81.88 Neigh | 0.025697 | 0.025697 | 0.025697 | 0.0 | 3.32 Comm | 0.03414 | 0.03414 | 0.03414 | 0.0 | 4.41 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.08 Other | | 0.0798 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 71708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71708 -515.47491 -515.47491 683.27818 22.35329 -30.009739 2057.491 -515.47491 0 71800 -515.4878 -515.4878 23.400413 55.40513 -35.203591 49.9997 -515.4878 0 71900 -515.48798 -515.48798 7.3664862 13.999033 -0.45270872 8.5531339 -515.48798 0 72000 -515.48798 -515.48798 1.1199444 1.9364934 0.6324091 0.79093081 -515.48798 0 72100 -515.48798 -515.48798 -0.010217199 0.035135821 -0.039352302 -0.026435117 -515.48798 0 72200 -515.48798 -515.48798 -0.00046378969 0.001287086 -0.0044463917 0.0017679366 -515.48798 0 72300 -515.48798 -515.48798 -4.3560176e-06 2.8764957e-06 -3.5279025e-06 -1.2416646e-05 -515.48798 0 72351 -515.48798 -515.48798 3.4540975e-05 4.3372233e-05 1.065324e-05 4.9597452e-05 -515.48798 0 Loop time of 0.82481 on 1 procs for 643 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.474907645 -515.487984012 -515.487984012 Force two-norm initial, final = 1.72523 5.3024e-08 Force max component initial, final = 1.62784 3.92359e-08 Final line search alpha, max atom move = 1 3.92359e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66234 | 0.66234 | 0.66234 | 0.0 | 80.30 Neigh | 0.038505 | 0.038505 | 0.038505 | 0.0 | 4.67 Comm | 0.036697 | 0.036697 | 0.036697 | 0.0 | 4.45 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.08 Other | | 0.08649 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 72351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72351 -515.352 -515.352 651.71478 -56.938778 1.1104666 2010.9727 -515.352 0 72400 -515.3637 -515.3637 -24.012947 -46.466028 -17.9393 -7.6335139 -515.3637 0 72500 -515.36414 -515.36414 -3.2124584 -9.3523906 -2.8757017 2.5907173 -515.36414 0 72600 -515.36415 -515.36415 -0.95035056 1.205133 -4.2761367 0.21995203 -515.36415 0 72700 -515.36415 -515.36415 0.054542851 4.1957962 -0.46806524 -3.5641024 -515.36415 0 72800 -515.36415 -515.36415 -0.091479482 -0.089040008 -0.10900818 -0.076390257 -515.36415 0 72900 -515.36415 -515.36415 -0.010335857 -0.017305224 -0.011176681 -0.0025256677 -515.36415 0 73000 -515.36415 -515.36415 -0.00011747622 -0.00021205498 -8.6385847e-06 -0.00013173508 -515.36415 0 73046 -515.36415 -515.36415 -4.6249334e-05 -2.8619321e-05 -4.3462431e-05 -6.666625e-05 -515.36415 0 Loop time of 1.08614 on 1 procs for 695 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.352001804 -515.364154637 -515.364154637 Force two-norm initial, final = 1.68385 6.77066e-08 Force max component initial, final = 1.59181 5.27651e-08 Final line search alpha, max atom move = 1 5.27651e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86231 | 0.86231 | 0.86231 | 0.0 | 79.39 Neigh | 0.046122 | 0.046122 | 0.046122 | 0.0 | 4.25 Comm | 0.06384 | 0.06384 | 0.06384 | 0.0 | 5.88 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.07 Other | | 0.1129 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 73046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73046 -515.24041 -515.24041 576.92273 -142.52645 9.5422405 1863.7524 -515.24041 0 73100 -515.25027 -515.25027 245.98258 278.96085 150.30728 308.67961 -515.25027 0 73200 -515.25072 -515.25072 7.4151625 2.8417205 14.776833 4.6269346 -515.25072 0 73300 -515.25072 -515.25072 -1.4456101 2.7571717 -0.61779124 -6.4762107 -515.25072 0 73400 -515.25073 -515.25073 1.3675831 1.273825 1.5835443 1.2453799 -515.25073 0 73500 -515.25073 -515.25073 0.045341261 -0.063019937 0.26443239 -0.065388664 -515.25073 0 73600 -515.25073 -515.25073 0.00073474103 -0.0029512637 0.00063374229 0.0045217445 -515.25073 0 73641 -515.25073 -515.25073 -0.00030433685 2.1207085e-05 -0.0007739291 -0.00016028853 -515.25073 0 Loop time of 1.25647 on 1 procs for 595 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.240411513 -515.2507262 -515.2507262 Force two-norm initial, final = 1.56236 7.01733e-07 Force max component initial, final = 1.47598 6.13147e-07 Final line search alpha, max atom move = 1 6.13147e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0475 | 1.0475 | 1.0475 | 0.0 | 83.37 Neigh | 0.089095 | 0.089095 | 0.089095 | 0.0 | 7.09 Comm | 0.039783 | 0.039783 | 0.039783 | 0.0 | 3.17 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.05 Other | | 0.07937 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73641 -515.14186 -515.14186 532.39572 -133.60726 41.878618 1688.9158 -515.14186 0 73700 -515.14992 -515.14992 -30.743916 4.905221 -100.05433 2.9173627 -515.14992 0 73800 -515.15028 -515.15028 9.6665076 6.8175691 16.312218 5.8697359 -515.15028 0 73900 -515.15028 -515.15028 -0.48202215 -1.012415 -0.3468045 -0.086846963 -515.15028 0 74000 -515.15028 -515.15028 0.0023667267 -0.024423153 -0.0039690094 0.035492342 -515.15028 0 74086 -515.15028 -515.15028 6.6627724e-06 1.7085774e-05 1.7590553e-05 -1.468801e-05 -515.15028 0 Loop time of 0.64182 on 1 procs for 445 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.141857524 -515.150283795 -515.150283795 Force two-norm initial, final = 1.41514 5.67664e-08 Force max component initial, final = 1.33811 1.3942e-08 Final line search alpha, max atom move = 1 1.3942e-08 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4733 | 0.4733 | 0.4733 | 0.0 | 73.74 Neigh | 0.10273 | 0.10273 | 0.10273 | 0.0 | 16.01 Comm | 0.015484 | 0.015484 | 0.015484 | 0.0 | 2.41 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.07 Other | | 0.04976 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 74086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74086 -515.05801 -515.05801 481.12077 -104.62932 68.540063 1479.4516 -515.05801 0 74100 -515.06349 -515.06349 -114.18035 88.390336 -42.111947 -388.81944 -515.06349 0 74200 -515.06448 -515.06448 51.645064 17.923814 79.69806 57.313318 -515.06448 0 74300 -515.0645 -515.0645 -3.6889878 -2.1057895 -8.1685194 -0.79265457 -515.0645 0 74400 -515.0645 -515.0645 0.075797808 0.11585545 0.056683409 0.054854563 -515.0645 0 74452 -515.0645 -515.0645 0.0018338754 0.0032728278 0.0020257392 0.00020305931 -515.0645 0 Loop time of 0.443155 on 1 procs for 366 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.058013319 -515.064497167 -515.064497167 Force two-norm initial, final = 1.23892 2.01475e-05 Force max component initial, final = 1.17265 3.71637e-06 Final line search alpha, max atom move = 1 3.71637e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36427 | 0.36427 | 0.36427 | 0.0 | 82.20 Neigh | 0.039048 | 0.039048 | 0.039048 | 0.0 | 8.81 Comm | 0.011686 | 0.011686 | 0.011686 | 0.0 | 2.64 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.02 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.08 Other | | 0.02775 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 74452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74452 -514.9894 -514.9894 406.78914 -67.744439 49.727919 1238.3839 -514.9894 0 74500 -514.99376 -514.99376 18.005127 69.205831 20.437676 -35.628125 -514.99376 0 74600 -514.99396 -514.99396 3.2512625 3.3642626 3.9071181 2.4824068 -514.99396 0 74700 -514.99396 -514.99396 1.7426554 4.0842308 -1.6008292 2.7445648 -514.99396 0 74800 -514.99396 -514.99396 0.30162695 0.005402228 -0.037329991 0.93680861 -514.99396 0 74900 -514.99396 -514.99396 -0.01827576 -0.021152714 0.021846208 -0.055520774 -514.99396 0 74964 -514.99396 -514.99396 -0.02035466 0.012748772 -0.059908682 -0.01390407 -514.99396 0 Loop time of 0.693454 on 1 procs for 512 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.989404292 -514.993961461 -514.993961461 Force two-norm initial, final = 1.03541 5.76309e-05 Force max component initial, final = 0.981954 4.75179e-05 Final line search alpha, max atom move = 1 4.75179e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51897 | 0.51897 | 0.51897 | 0.0 | 74.84 Neigh | 0.075993 | 0.075993 | 0.075993 | 0.0 | 10.96 Comm | 0.018081 | 0.018081 | 0.018081 | 0.0 | 2.61 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.08 Other | | 0.07977 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74964 -514.93536 -514.93536 337.75422 -18.438146 34.369058 997.33174 -514.93536 0 75000 -514.93818 -514.93818 33.441035 54.404594 50.573843 -4.6553308 -514.93818 0 75100 -514.93835 -514.93835 10.097455 21.766697 16.51463 -7.9889612 -514.93835 0 75200 -514.93835 -514.93835 -1.9220014 -3.6063387 0.41376301 -2.5734285 -514.93835 0 75300 -514.93835 -514.93835 -0.13536951 0.093456135 -0.26949831 -0.23006635 -514.93835 0 75400 -514.93835 -514.93835 -0.0024865421 0.013082085 -0.0071850141 -0.013356697 -514.93835 0 75449 -514.93835 -514.93835 0.0038830269 0.0048808212 0.0021018168 0.0046664427 -514.93835 0 Loop time of 1.03553 on 1 procs for 485 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.93535735 -514.938349522 -514.938349522 Force two-norm initial, final = 0.832428 5.61494e-06 Force max component initial, final = 0.791078 3.87261e-06 Final line search alpha, max atom move = 1 3.87261e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82118 | 0.82118 | 0.82118 | 0.0 | 79.30 Neigh | 0.10913 | 0.10913 | 0.10913 | 0.0 | 10.54 Comm | 0.047936 | 0.047936 | 0.047936 | 0.0 | 4.63 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.05 Other | | 0.05663 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75449 -514.89601 -514.89601 288.49942 49.591216 45.350524 770.55653 -514.89601 0 75500 -514.89776 -514.89776 -1.5265828 6.507942 12.141808 -23.229498 -514.89776 0 75600 -514.89782 -514.89782 -3.2583974 -5.770376 -6.2363639 2.2315476 -514.89782 0 75700 -514.89783 -514.89783 -0.15574454 0.097332916 -0.26476987 -0.29979667 -514.89783 0 75800 -514.89783 -514.89783 -0.31547862 -0.40803685 -0.21470454 -0.32369446 -514.89783 0 75900 -514.89783 -514.89783 -0.0089220013 -0.0031809096 -0.025766587 0.0021814925 -514.89783 0 76000 -514.89783 -514.89783 -0.0076019191 -0.012532989 -0.0071073006 -0.0031654681 -514.89783 0 76100 -514.89783 -514.89783 -0.00041209618 0.00070869596 -0.0020554019 0.0001104174 -514.89783 0 76200 -514.89783 -514.89783 -0.00030137336 -0.0011944186 0.00057018853 -0.00027989 -514.89783 0 76300 -514.89783 -514.89783 -1.5552819e-08 -3.7449339e-08 2.4798325e-08 -3.4007443e-08 -514.89783 0 76303 -514.89783 -514.89783 2.3897128e-08 6.2067575e-09 1.393213e-08 5.1552497e-08 -514.89783 0 Loop time of 1.10617 on 1 procs for 854 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.896014859 -514.897827303 -514.897827303 Force two-norm initial, final = 0.644656 5.61649e-11 Force max component initial, final = 0.611373 4.09033e-11 Final line search alpha, max atom move = 1 4.09033e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86127 | 0.86127 | 0.86127 | 0.0 | 77.86 Neigh | 0.13351 | 0.13351 | 0.13351 | 0.0 | 12.07 Comm | 0.038801 | 0.038801 | 0.038801 | 0.0 | 3.51 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.08 Other | | 0.07156 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76303 -514.8717 -514.8717 241.4011 119.5183 56.489548 548.19547 -514.8717 0 76400 -514.87262 -514.87262 4.7991491 5.1690221 4.9547419 4.2736832 -514.87262 0 76500 -514.87262 -514.87262 -0.37643379 0.36107841 -1.8188895 0.32850973 -514.87262 0 76600 -514.87262 -514.87262 -0.031474453 -0.053435998 0.0011296655 -0.042117027 -514.87262 0 76700 -514.87262 -514.87262 -0.0042694618 0.0096197735 -0.026930581 0.0045024219 -514.87262 0 76788 -514.87262 -514.87262 5.8853058e-05 9.2936333e-05 -4.0876312e-05 0.00012449915 -514.87262 0 Loop time of 0.902217 on 1 procs for 485 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.871698698 -514.872624429 -514.872624429 Force two-norm initial, final = 0.468691 1.29785e-07 Force max component initial, final = 0.435051 9.88071e-08 Final line search alpha, max atom move = 1 9.88071e-08 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73231 | 0.73231 | 0.73231 | 0.0 | 81.17 Neigh | 0.06607 | 0.06607 | 0.06607 | 0.0 | 7.32 Comm | 0.027796 | 0.027796 | 0.027796 | 0.0 | 3.08 Output | 0.0040188 | 0.0040188 | 0.0040188 | 0.0 | 0.45 Modify | 0.0044496 | 0.0044496 | 0.0044496 | 0.0 | 0.49 Other | | 0.06757 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 76788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76788 -514.86023 -514.86023 72.917248 -25.473052 0.80482659 243.41997 -514.86023 0 76800 -514.86038 -514.86038 35.258234 65.629053 7.6794507 32.466199 -514.86038 0 76900 -514.86042 -514.86042 0.0063209923 0.27377731 -2.435165 2.1803506 -514.86042 0 77000 -514.86042 -514.86042 0.10516576 -0.97750955 1.5180223 -0.22501543 -514.86042 0 77100 -514.86042 -514.86042 0.033438245 0.012209547 -0.17881697 0.26692216 -514.86042 0 77200 -514.86042 -514.86042 -0.01179887 -0.014516198 -0.0096871378 -0.011193274 -514.86042 0 77300 -514.86042 -514.86042 -0.0026417684 -0.0047692308 -0.0012411096 -0.0019149646 -514.86042 0 77400 -514.86042 -514.86042 -0.00034332832 -0.00071986082 -3.8235537e-05 -0.0002718886 -514.86042 0 77500 -514.86042 -514.86042 -6.1462675e-07 -7.0415131e-07 -5.8115537e-07 -5.5857355e-07 -514.86042 0 77597 -514.86042 -514.86042 -9.2251889e-09 -1.1508101e-08 -4.2810928e-09 -1.1886373e-08 -514.86042 0 Loop time of 0.950449 on 1 procs for 809 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.860229126 -514.860416469 -514.860416469 Force two-norm initial, final = 0.204054 1.79474e-11 Force max component initial, final = 0.193216 9.4348e-12 Final line search alpha, max atom move = 1 9.4348e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80679 | 0.80679 | 0.80679 | 0.0 | 84.89 Neigh | 0.01655 | 0.01655 | 0.01655 | 0.0 | 1.74 Comm | 0.027382 | 0.027382 | 0.027382 | 0.0 | 2.88 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.09 Other | | 0.09866 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 77597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77597 -514.85921 -514.85921 6.3522133 5.8106141 -9.7018523 22.947878 -514.85921 0 77600 -514.85921 -514.85921 3.7015455 -15.312283 2.9812517 23.435668 -514.85921 0 77700 -514.85921 -514.85921 -0.10887165 -0.040711196 -0.092218771 -0.19368497 -514.85921 0 77800 -514.85921 -514.85921 -0.00058173273 -0.0070444736 0.0065687472 -0.0012694718 -514.85921 0 77857 -514.85921 -514.85921 1.9662633e-05 9.6083565e-05 -8.9408971e-05 5.2313304e-05 -514.85921 0 Loop time of 0.43527 on 1 procs for 260 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.859205919 -514.859207656 -514.859207656 Force two-norm initial, final = 0.0211613 2.63626e-07 Force max component initial, final = 0.0182162 7.62723e-08 Final line search alpha, max atom move = 1 7.62723e-08 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37292 | 0.37292 | 0.37292 | 0.0 | 85.68 Neigh | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.18 Comm | 0.015359 | 0.015359 | 0.015359 | 0.0 | 3.53 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.06 Other | | 0.04589 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77857 -514.86888 -514.86888 -52.293201 39.937689 -9.4656933 -187.3516 -514.86888 0 77900 -514.86899 -514.86899 -3.5293926 0.99299743 -7.4134862 -4.167689 -514.86899 0 78000 -514.869 -514.869 -0.85963826 -0.78664039 -0.74718826 -1.0450861 -514.869 0 78100 -514.869 -514.869 -0.11231394 -0.32795434 -0.077501847 0.068514358 -514.869 0 78200 -514.869 -514.869 0.04074384 0.088061475 0.043347127 -0.0091770812 -514.869 0 78300 -514.869 -514.869 4.5315433e-05 0.00059508208 -0.00040202131 -5.7114474e-05 -514.869 0 78400 -514.869 -514.869 6.4326987e-08 -8.9729895e-08 -2.5857309e-07 5.4128394e-07 -514.869 0 78453 -514.869 -514.869 2.1572507e-09 5.5388673e-08 3.2068095e-08 -8.0985016e-08 -514.869 0 Loop time of 0.850003 on 1 procs for 596 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.868882245 -514.868997315 -514.868997315 Force two-norm initial, final = 0.159682 1.42201e-10 Force max component initial, final = 0.148722 6.42877e-11 Final line search alpha, max atom move = 1 6.42877e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72408 | 0.72408 | 0.72408 | 0.0 | 85.19 Neigh | 0.045331 | 0.045331 | 0.045331 | 0.0 | 5.33 Comm | 0.017582 | 0.017582 | 0.017582 | 0.0 | 2.07 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.07 Other | | 0.06229 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 78453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78453 -514.89034 -514.89034 -197.83502 -62.416845 -72.420023 -458.66819 -514.89034 0 78500 -514.89101 -514.89101 -40.547544 -4.6057279 -77.133347 -39.903557 -514.89101 0 78600 -514.89103 -514.89103 3.1046953 4.2845472 4.6626629 0.36687579 -514.89103 0 78700 -514.89103 -514.89103 2.7156997 3.8949366 4.0832066 0.16895597 -514.89103 0 78800 -514.89103 -514.89103 1.9336357 2.5468619 2.4091839 0.84486122 -514.89103 0 78900 -514.89104 -514.89104 0.1155701 0.20339255 0.037121876 0.10619587 -514.89104 0 79000 -514.89104 -514.89104 -0.091883465 -0.10603565 -0.04559849 -0.12401625 -514.89104 0 79071 -514.89104 -514.89104 0.00047267151 -0.0025741827 -0.00071450094 0.0047066982 -514.89104 0 Loop time of 0.652332 on 1 procs for 618 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.89033631 -514.891035334 -514.891035334 Force two-norm initial, final = 0.389861 4.78009e-06 Force max component initial, final = 0.364079 3.73594e-06 Final line search alpha, max atom move = 1 3.73594e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55684 | 0.55684 | 0.55684 | 0.0 | 85.36 Neigh | 0.015801 | 0.015801 | 0.015801 | 0.0 | 2.42 Comm | 0.021432 | 0.021432 | 0.021432 | 0.0 | 3.29 Output | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.14 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.10 Other | | 0.0567 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 79071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79071 -514.92682 -514.92682 -265.38237 -55.22942 -68.056644 -672.86106 -514.92682 0 79100 -514.92821 -514.92821 23.05645 11.898188 -2.2769402 59.548102 -514.92821 0 79200 -514.92835 -514.92835 -0.88779981 1.6018374 -4.3961513 0.13091448 -514.92835 0 79300 -514.92835 -514.92835 0.63798474 0.47156243 0.71416971 0.72822207 -514.92835 0 79400 -514.92835 -514.92835 -0.0264467 0.20260593 -0.084989056 -0.19695698 -514.92835 0 79500 -514.92835 -514.92835 -0.000198718 -0.00019544344 -0.00020379261 -0.00019691795 -514.92835 0 79600 -514.92835 -514.92835 -2.2768302e-05 -8.442209e-06 -5.99845e-05 1.2180189e-07 -514.92835 0 79671 -514.92835 -514.92835 1.2858162e-08 1.6321878e-08 -4.7941972e-09 2.7046804e-08 -514.92835 0 Loop time of 0.641628 on 1 procs for 600 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.926819032 -514.928346686 -514.928346686 Force two-norm initial, final = 0.56566 2.61062e-10 Force max component initial, final = 0.534011 5.25088e-11 Final line search alpha, max atom move = 1 5.25088e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52495 | 0.52495 | 0.52495 | 0.0 | 81.82 Neigh | 0.043876 | 0.043876 | 0.043876 | 0.0 | 6.84 Comm | 0.019138 | 0.019138 | 0.019138 | 0.0 | 2.98 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.09 Other | | 0.05296 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 79671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79671 -514.97835 -514.97835 -301.58782 13.182266 -57.39578 -860.54993 -514.97835 0 79700 -514.98071 -514.98071 25.892306 24.17119 24.716829 28.7889 -514.98071 0 79800 -514.98089 -514.98089 6.2349923 7.9925748 8.9382624 1.7741397 -514.98089 0 79900 -514.98089 -514.98089 2.4604505 4.2348347 0.5407487 2.6057682 -514.98089 0 80000 -514.98089 -514.98089 0.24855591 0.24014874 0.0012475471 0.50427145 -514.98089 0 80073 -514.98089 -514.98089 -0.043528266 -0.051975928 -0.017929488 -0.060679382 -514.98089 0 Loop time of 0.446343 on 1 procs for 402 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.97834781 -514.980892704 -514.980892704 Force two-norm initial, final = 0.720018 6.52621e-05 Force max component initial, final = 0.682814 4.81469e-05 Final line search alpha, max atom move = 1 4.81469e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36039 | 0.36039 | 0.36039 | 0.0 | 80.74 Neigh | 0.037221 | 0.037221 | 0.037221 | 0.0 | 8.34 Comm | 0.01334 | 0.01334 | 0.01334 | 0.0 | 2.99 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.09 Other | | 0.03493 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 80073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80073 -515.04466 -515.04466 -340.87492 67.637466 -46.413775 -1043.8484 -515.04466 0 80100 -515.04807 -515.04807 -82.176558 70.147238 -241.50002 -75.176896 -515.04807 0 80200 -515.04847 -515.04847 -7.220021 -1.3123578 -8.4902595 -11.857446 -515.04847 0 80300 -515.04848 -515.04848 0.016521217 0.18372284 -0.055779432 -0.078379761 -515.04848 0 80400 -515.04848 -515.04848 -0.53669341 -0.49994587 -0.64484693 -0.46528742 -515.04848 0 80497 -515.04848 -515.04848 -0.00099408016 0.063600239 -0.12077351 0.05419103 -515.04848 0 Loop time of 0.472206 on 1 procs for 424 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 = -515.044659805 -515.048482191 -515.048482191 Force two-norm initial, final = 0.874571 0.00011875 Force max component initial, final = 0.828031 9.57763e-05 Final line search alpha, max atom move = 1 9.57763e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37711 | 0.37711 | 0.37711 | 0.0 | 79.86 Neigh | 0.039972 | 0.039972 | 0.039972 | 0.0 | 8.46 Comm | 0.014858 | 0.014858 | 0.014858 | 0.0 | 3.15 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.11 Other | | 0.03968 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 80497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80497 -515.12579 -515.12579 -434.19651 87.741714 -97.665103 -1292.6662 -515.12579 0 80500 -515.12686 -515.12686 342.80621 -809.45764 13.687878 1824.1884 -515.12686 0 80600 -515.13132 -515.13132 18.790735 3.1220935 32.998814 20.251298 -515.13132 0 80700 -515.13137 -515.13137 1.1950681 -0.97497185 2.2189815 2.3411946 -515.13137 0 80800 -515.13137 -515.13137 -1.2369318 -2.9459131 0.78146785 -1.5463502 -515.13137 0 80900 -515.13137 -515.13137 0.046675167 0.037469794 0.058292557 0.04426315 -515.13137 0 81000 -515.13137 -515.13137 0.0069272369 -0.020028127 0.038347603 0.0024622339 -515.13137 0 81100 -515.13137 -515.13137 0.041487079 0.037658063 0.081685996 0.0051171783 -515.13137 0 81136 -515.13137 -515.13137 0.0010651002 -0.0015539288 0.0049231524 -0.00017392292 -515.13137 0 Loop time of 0.72674 on 1 procs for 639 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.125789426 -515.131372752 -515.131372752 Force two-norm initial, final = 1.08245 5.41156e-06 Force max component initial, final = 1.02508 3.90283e-06 Final line search alpha, max atom move = 1 3.90283e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59467 | 0.59467 | 0.59467 | 0.0 | 81.83 Neigh | 0.039935 | 0.039935 | 0.039935 | 0.0 | 5.50 Comm | 0.039069 | 0.039069 | 0.039069 | 0.0 | 5.38 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.09 Other | | 0.0523 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81136 -515.22172 -515.22172 -505.78526 98.074216 -73.826937 -1541.603 -515.22172 0 81200 -515.22899 -515.22899 -100.63063 -84.205172 -76.097813 -141.58889 -515.22899 0 81300 -515.22925 -515.22925 9.3363667 7.1027262 4.8512786 16.055095 -515.22925 0 81400 -515.22926 -515.22926 -1.5666872 1.55574 -3.3457176 -2.9100838 -515.22926 0 81500 -515.22926 -515.22926 -0.019888872 -0.16913464 -0.92454598 1.034014 -515.22926 0 81600 -515.22926 -515.22926 -0.028516993 -0.060622661 -0.014960322 -0.0099679953 -515.22926 0 81651 -515.22926 -515.22926 0.0022789893 0.0036301402 0.0015865914 0.0016202364 -515.22926 0 Loop time of 0.607543 on 1 procs for 515 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.221723066 -515.229260202 -515.229260202 Force two-norm initial, final = 1.28458 3.97177e-06 Force max component initial, final = 1.22203 2.87609e-06 Final line search alpha, max atom move = 1 2.87609e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48117 | 0.48117 | 0.48117 | 0.0 | 79.20 Neigh | 0.062227 | 0.062227 | 0.062227 | 0.0 | 10.24 Comm | 0.018237 | 0.018237 | 0.018237 | 0.0 | 3.00 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.09 Other | | 0.04528 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 135 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 : 81651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81651 -515.33099 -515.33099 -569.78016 90.749369 -46.242107 -1753.8477 -515.33099 0 81700 -515.34018 -515.34018 36.02001 78.17312 -7.2101061 37.097016 -515.34018 0 81800 -515.34058 -515.34058 0.072292069 14.055698 -47.746425 33.907602 -515.34058 0 81900 -515.34061 -515.34061 0.55961872 0.89562715 0.26079807 0.52243093 -515.34061 0 82000 -515.34061 -515.34061 0.31331681 0.11700064 0.22917987 0.59376993 -515.34061 0 82100 -515.34061 -515.34061 0.066452635 0.15229419 -0.0046471851 0.051710902 -515.34061 0 82200 -515.34061 -515.34061 0.060666511 -0.0098728453 0.05562578 0.1362466 -515.34061 0 82300 -515.34061 -515.34061 0.011844406 0.0037896954 0.024463734 0.0072797885 -515.34061 0 82400 -515.34061 -515.34061 5.782348e-05 -0.0024336563 0.0015497749 0.0010573518 -515.34061 0 82500 -515.34061 -515.34061 2.5426283e-07 -4.539944e-07 9.2905966e-07 2.8772324e-07 -515.34061 0 82600 -515.34061 -515.34061 -5.4398335e-09 6.4711114e-09 -8.7374679e-09 -1.4053144e-08 -515.34061 0 82603 -515.34061 -515.34061 1.6270557e-08 4.1770304e-09 1.3332361e-08 3.130228e-08 -515.34061 0 Loop time of 2.08897 on 1 procs for 952 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.330991805 -515.340609227 -515.340609227 Force two-norm initial, final = 1.45695 3.11912e-11 Force max component initial, final = 1.38971 2.48055e-11 Final line search alpha, max atom move = 1 2.48055e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6408 | 1.6408 | 1.6408 | 0.0 | 78.55 Neigh | 0.11857 | 0.11857 | 0.11857 | 0.0 | 5.68 Comm | 0.073363 | 0.073363 | 0.073363 | 0.0 | 3.51 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 0.06 Other | | 0.2547 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 182 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 : 82603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82603 -515.45282 -515.45282 -688.53037 18.438 -19.523175 -2064.5059 -515.45282 0 82700 -515.46552 -515.46552 70.396814 186.3595 32.735692 -7.9047477 -515.46552 0 82800 -515.46578 -515.46578 -1.9222621 3.4055974 -12.036914 2.8645303 -515.46578 0 82900 -515.46578 -515.46578 -0.74756341 0.10703115 -0.65477989 -1.6949415 -515.46578 0 83000 -515.46578 -515.46578 0.17337163 0.16952829 0.18500158 0.16558501 -515.46578 0 83100 -515.46578 -515.46578 0.11210043 -0.097498249 -0.1637346 0.59753414 -515.46578 0 83200 -515.46578 -515.46578 0.00033299943 0.00077833325 0.0036056186 -0.0033849535 -515.46578 0 83300 -515.46578 -515.46578 1.4781922e-05 3.0641726e-05 1.8418535e-05 -4.7144955e-06 -515.46578 0 83317 -515.46578 -515.46578 -2.0296124e-05 0.00019236204 3.6572337e-05 -0.00028982275 -515.46578 0 Loop time of 1.36634 on 1 procs for 714 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.45282175 -515.465783491 -515.465783491 Force two-norm initial, final = 1.70397 2.8109e-07 Force max component initial, final = 1.63512 2.29571e-07 Final line search alpha, max atom move = 1 2.29571e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0613 | 1.0613 | 1.0613 | 0.0 | 77.67 Neigh | 0.11184 | 0.11184 | 0.11184 | 0.0 | 8.19 Comm | 0.039226 | 0.039226 | 0.039226 | 0.0 | 2.87 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.06 Other | | 0.153 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 134 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83317 -515.58995 -515.58995 -737.19321 -71.968388 -10.711297 -2128.8999 -515.58995 0 83400 -515.6038 -515.6038 -15.507294 19.254619 -41.381901 -24.394601 -515.6038 0 83500 -515.60401 -515.60401 -4.2074247 -7.2153426 1.5222711 -6.9292025 -515.60401 0 83600 -515.60402 -515.60402 3.453217 1.4755013 4.504723 4.3794266 -515.60402 0 83700 -515.60402 -515.60402 -0.1834205 0.96130762 -1.0354822 -0.47608692 -515.60402 0 83800 -515.60402 -515.60402 -0.011515526 -0.0033433937 -0.0053928722 -0.025810312 -515.60402 0 83900 -515.60402 -515.60402 -0.0005444921 -0.00029289805 -0.00083143941 -0.00050913884 -515.60402 0 83905 -515.60402 -515.60402 0.00014153655 -0.0001706215 -0.00010226137 0.00069749251 -515.60402 0 Loop time of 1.11924 on 1 procs for 588 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.589951252 -515.604017047 -515.604017047 Force two-norm initial, final = 1.76203 8.51989e-07 Force max component initial, final = 1.68516 5.52184e-07 Final line search alpha, max atom move = 1 5.52184e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96665 | 0.96665 | 0.96665 | 0.0 | 86.37 Neigh | 0.073279 | 0.073279 | 0.073279 | 0.0 | 6.55 Comm | 0.020751 | 0.020751 | 0.020751 | 0.0 | 1.85 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.06 Other | | 0.05782 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83905 -515.73482 -515.73482 -764.53825 -186.17528 2.310385 -2109.7498 -515.73482 0 84000 -515.74885 -515.74885 51.651263 -47.06147 126.45277 75.562491 -515.74885 0 84100 -515.74891 -515.74891 1.0883627 0.33827693 -1.3547057 4.281517 -515.74891 0 84200 -515.74891 -515.74891 0.6198993 0.7925326 1.8902585 -0.82309315 -515.74891 0 84300 -515.74891 -515.74891 -2.9315031 -3.6427686 -2.252605 -2.8991358 -515.74891 0 84400 -515.74891 -515.74891 0.00033021966 -0.0069444851 -0.062748066 0.07068321 -515.74891 0 84500 -515.74891 -515.74891 2.723085e-05 -8.6671596e-05 -0.0012911258 0.00145949 -515.74891 0 84571 -515.74891 -515.74891 7.6056653e-07 -3.0346432e-06 -8.7849501e-05 9.3165843e-05 -515.74891 0 Loop time of 0.732275 on 1 procs for 666 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.734817642 -515.748910869 -515.748910869 Force two-norm initial, final = 1.75498 1.40156e-07 Force max component initial, final = 1.66906 7.37148e-08 Final line search alpha, max atom move = 1 7.37148e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60126 | 0.60126 | 0.60126 | 0.0 | 82.11 Neigh | 0.048827 | 0.048827 | 0.048827 | 0.0 | 6.67 Comm | 0.021003 | 0.021003 | 0.021003 | 0.0 | 2.87 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.09 Other | | 0.06041 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 84571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84571 -515.87791 -515.87791 -684.7297 -219.76826 98.166652 -1932.5875 -515.87791 0 84600 -515.8887 -515.8887 -0.72035168 -213.02714 191.11867 19.747424 -515.8887 0 84700 -515.88982 -515.88982 4.1817536 7.333125 6.5960918 -1.3839559 -515.88982 0 84800 -515.88985 -515.88985 5.1972199 -1.6596812 8.3868287 8.8645121 -515.88985 0 84900 -515.88986 -515.88986 1.0104147 4.0708622 1.1236277 -2.1632457 -515.88986 0 85000 -515.88986 -515.88986 0.0022724755 0.01012354 0.00079512739 -0.0041012407 -515.88986 0 85055 -515.88986 -515.88986 -0.0092901518 -0.0054049133 -0.013795327 -0.0086702147 -515.88986 0 Loop time of 0.693288 on 1 procs for 484 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.877913701 -515.88985689 -515.88985689 Force two-norm initial, final = 1.61595 1.40144e-05 Force max component initial, final = 1.52806 1.0902e-05 Final line search alpha, max atom move = 1 1.0902e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55352 | 0.55352 | 0.55352 | 0.0 | 79.84 Neigh | 0.071868 | 0.071868 | 0.071868 | 0.0 | 10.37 Comm | 0.025797 | 0.025797 | 0.025797 | 0.0 | 3.72 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.07 Other | | 0.04152 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 124 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85055 -516.00419 -516.00419 -568.6524 -291.00672 205.95629 -1620.9068 -516.00419 0 85100 -516.0122 -516.0122 -34.358691 -86.875349 221.19543 -237.39615 -516.0122 0 85200 -516.01262 -516.01262 5.4154302 9.5294021 -0.81204528 7.5289336 -516.01262 0 85300 -516.01264 -516.01264 0.80410917 0.13765873 1.6432869 0.63138187 -516.01264 0 85400 -516.01264 -516.01264 0.74177584 1.3521852 0.90146119 -0.028318831 -516.01264 0 85500 -516.01264 -516.01264 -0.048481464 -0.033060717 -0.077639676 -0.034743998 -516.01264 0 85600 -516.01264 -516.01264 -0.0012844819 -0.0014356327 -0.00055126916 -0.0018665437 -516.01264 0 85700 -516.01264 -516.01264 -3.5251233e-06 -2.1038318e-06 -1.2735666e-06 -7.1979716e-06 -516.01264 0 85745 -516.01264 -516.01264 2.9602722e-06 1.4130109e-06 -3.5964933e-06 1.1064299e-05 -516.01264 0 Loop time of 0.880229 on 1 procs for 690 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.004186425 -516.012637366 -516.012637366 Force two-norm initial, final = 1.37706 9.56492e-09 Force max component initial, final = 1.28102 8.74569e-09 Final line search alpha, max atom move = 1 8.74569e-09 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73242 | 0.73242 | 0.73242 | 0.0 | 83.21 Neigh | 0.049326 | 0.049326 | 0.049326 | 0.0 | 5.60 Comm | 0.022637 | 0.022637 | 0.022637 | 0.0 | 2.57 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.08 Other | | 0.07498 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85745 -516.09949 -516.09949 -415.15389 -381.53044 318.78367 -1182.7149 -516.09949 0 85800 -516.10384 -516.10384 -140.83985 -155.77553 -242.4453 -24.298715 -516.10384 0 85900 -516.104 -516.104 -1.662031 -4.6730308 -2.6627635 2.3497011 -516.104 0 86000 -516.104 -516.104 -1.1796321 -0.34031759 -4.4067847 1.2082061 -516.104 0 86100 -516.104 -516.104 0.44726083 0.5158534 0.63966331 0.18626579 -516.104 0 86200 -516.104 -516.104 -0.11871955 -0.11347386 -0.052806082 -0.1898787 -516.104 0 86300 -516.104 -516.104 0.0001321442 0.0073244667 -0.026134934 0.0192069 -516.104 0 86349 -516.104 -516.104 -0.060812267 -0.053292138 -0.063299239 -0.065845423 -516.104 0 Loop time of 1.45574 on 1 procs for 604 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.099487933 -516.104003347 -516.104003347 Force two-norm initial, final = 1.06016 8.39919e-05 Force max component initial, final = 0.934372 5.20264e-05 Final line search alpha, max atom move = 1 5.20264e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2134 | 1.2134 | 1.2134 | 0.0 | 83.36 Neigh | 0.060231 | 0.060231 | 0.060231 | 0.0 | 4.14 Comm | 0.070281 | 0.070281 | 0.070281 | 0.0 | 4.83 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.05 Other | | 0.1109 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 Neighbor list builds = 79 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86349 -516.15403 -516.15403 -235.78052 -466.14866 422.22196 -663.41486 -516.15403 0 86400 -516.15539 -516.15539 -30.955256 -64.311755 -36.157726 7.6037143 -516.15539 0 86500 -516.15548 -516.15548 -5.5576163 -27.301015 -15.502022 26.130188 -516.15548 0 86600 -516.15549 -516.15549 2.1613527 2.3843286 0.11403822 3.9856914 -516.15549 0 86700 -516.15549 -516.15549 -0.59237076 0.10276694 -1.0881364 -0.79174283 -516.15549 0 86800 -516.15549 -516.15549 0.31260725 -0.27669179 1.3309426 -0.11642907 -516.15549 0 86900 -516.15549 -516.15549 0.12321329 -0.13077819 -0.011128916 0.51154697 -516.15549 0 87000 -516.15549 -516.15549 0.14300087 0.016695776 0.39751152 0.014795306 -516.15549 0 87100 -516.15549 -516.15549 0.29975285 0.045195542 0.46801066 0.38605235 -516.15549 0 87200 -516.15549 -516.15549 0.00018678065 5.1884691e-05 0.00099598337 -0.00048752612 -516.15549 0 87273 -516.15549 -516.15549 -3.1123584e-05 7.3036691e-05 -6.7804176e-05 -9.8603267e-05 -516.15549 0 Loop time of 1.41765 on 1 procs for 924 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.154025126 -516.155489156 -516.155489156 Force two-norm initial, final = 0.743161 1.11532e-07 Force max component initial, final = 0.523981 7.78853e-08 Final line search alpha, max atom move = 1 7.78853e-08 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1558 | 1.1558 | 1.1558 | 0.0 | 81.53 Neigh | 0.10882 | 0.10882 | 0.10882 | 0.0 | 7.68 Comm | 0.030187 | 0.030187 | 0.030187 | 0.0 | 2.13 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.07 Other | | 0.1217 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 128 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87273 -516.16607 -516.16607 -52.899083 -518.79943 499.11512 -139.01294 -516.16607 0 87300 -516.16623 -516.16623 2.1392976 2.0812309 2.4608042 1.8758576 -516.16623 0 87400 -516.16624 -516.16624 -0.23475001 -0.0055808441 -0.10494026 -0.59372893 -516.16624 0 87500 -516.16624 -516.16624 -0.0055963082 0.015179827 -0.0073329884 -0.024635763 -516.16624 0 87564 -516.16624 -516.16624 -0.0056881133 -0.0021900333 -0.0031871109 -0.011687196 -516.16624 0 Loop time of 0.446928 on 1 procs for 291 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.166073331 -516.166235535 -516.166235535 Force two-norm initial, final = 0.580189 1.0855e-05 Force max component initial, final = 0.409704 9.22969e-06 Final line search alpha, max atom move = 1 9.22969e-06 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37472 | 0.37472 | 0.37472 | 0.0 | 83.84 Neigh | 0.013108 | 0.013108 | 0.013108 | 0.0 | 2.93 Comm | 0.017107 | 0.017107 | 0.017107 | 0.0 | 3.83 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.07 Other | | 0.04163 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 87564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87564 -516.13645 -516.13645 138.45976 26.645053 0.30419109 388.43003 -516.13645 0 87600 -516.13689 -516.13689 10.985289 -14.201259 -1.3637168 48.520842 -516.13689 0 87700 -516.13691 -516.13691 1.0112253 1.4601448 0.79162602 0.78190514 -516.13691 0 87800 -516.13691 -516.13691 0.8585486 1.9439893 0.14587951 0.485777 -516.13691 0 87900 -516.13691 -516.13691 -1.236536 -0.92450365 -1.3164631 -1.4686414 -516.13691 0 88000 -516.13691 -516.13691 0.027342993 0.12769971 -0.27212874 0.22645801 -516.13691 0 88021 -516.13691 -516.13691 0.013705647 -0.015591119 0.12936387 -0.072655809 -516.13691 0 Loop time of 0.762772 on 1 procs for 457 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.136451204 -516.136911902 -516.136911902 Force two-norm initial, final = 0.324508 0.000122051 Force max component initial, final = 0.30674 0.000102168 Final line search alpha, max atom move = 1 0.000102168 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65769 | 0.65769 | 0.65769 | 0.0 | 86.22 Neigh | 0.020821 | 0.020821 | 0.020821 | 0.0 | 2.73 Comm | 0.017979 | 0.017979 | 0.017979 | 0.0 | 2.36 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.06 Other | | 0.0657 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 88021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88021 -516.10703 -516.10703 131.95145 -503.23965 508.28137 390.81264 -516.10703 0 88100 -516.10759 -516.10759 1.872411 0.75025553 5.421603 -0.55462558 -516.10759 0 88200 -516.10759 -516.10759 0.34863389 0.64682417 -0.020563865 0.41964138 -516.10759 0 88300 -516.10759 -516.10759 0.063206165 0.27029184 0.41234798 -0.49302133 -516.10759 0 88400 -516.10759 -516.10759 -0.00058881721 -0.13086315 0.071661149 0.057435547 -516.10759 0 88475 -516.10759 -516.10759 -0.015461759 -0.00046536627 -0.021622915 -0.024296996 -516.10759 0 Loop time of 0.985124 on 1 procs for 454 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.107031147 -516.107594647 -516.107594647 Force two-norm initial, final = 0.652188 3.69776e-05 Force max component initial, final = 0.401417 1.91877e-05 Final line search alpha, max atom move = 1 1.91877e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8472 | 0.8472 | 0.8472 | 0.0 | 86.00 Neigh | 0.064029 | 0.064029 | 0.064029 | 0.0 | 6.50 Comm | 0.014098 | 0.014098 | 0.014098 | 0.0 | 1.43 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.01 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.05 Other | | 0.05918 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88475 -516.05538 -516.05538 247.36674 -453.6322 501.80498 693.92744 -516.05538 0 88500 -516.05675 -516.05675 -11.580433 -35.257445 -52.892793 53.408938 -516.05675 0 88600 -516.05688 -516.05688 5.8351649 -4.7682101 8.9317124 13.341992 -516.05688 0 88700 -516.05688 -516.05688 1.2011821 2.5260251 1.4198973 -0.34237599 -516.05688 0 88800 -516.05688 -516.05688 0.32389848 1.342718 -0.56140921 0.19038663 -516.05688 0 88900 -516.05688 -516.05688 0.026184432 0.01748524 0.018901224 0.042166833 -516.05688 0 88911 -516.05688 -516.05688 -0.00079847889 -0.022670705 -0.0010249405 0.021300209 -516.05688 0 Loop time of 0.495003 on 1 procs for 436 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.055377091 -516.056881163 -516.056881163 Force two-norm initial, final = 0.787199 3.3086e-05 Force max component initial, final = 0.548072 1.79125e-05 Final line search alpha, max atom move = 1 1.79125e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41035 | 0.41035 | 0.41035 | 0.0 | 82.90 Neigh | 0.027584 | 0.027584 | 0.027584 | 0.0 | 5.57 Comm | 0.014388 | 0.014388 | 0.014388 | 0.0 | 2.91 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.10 Other | | 0.04209 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 88911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88911 -515.99443 -515.99443 318.61728 -360.56583 462.94005 853.47761 -515.99443 0 89000 -515.99658 -515.99658 2.6646047 41.562627 -14.908234 -18.660578 -515.99658 0 89100 -515.99659 -515.99659 0.8570562 -0.72986932 0.84286648 2.4581714 -515.99659 0 89200 -515.99659 -515.99659 0.0019993001 -0.092623778 0.0087546565 0.089867021 -515.99659 0 89300 -515.99659 -515.99659 1.7335434e-05 0.0013382668 0.0010823926 -0.0023686531 -515.99659 0 89336 -515.99659 -515.99659 -8.7053764e-06 0.0001331556 -9.6173721e-05 -6.3098006e-05 -515.99659 0 Loop time of 0.468206 on 1 procs for 425 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 = -515.994434812 -515.996589399 -515.996589399 Force two-norm initial, final = 0.848027 1.43208e-07 Force max component initial, final = 0.674181 1.05222e-07 Final line search alpha, max atom move = 1 1.05222e-07 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38869 | 0.38869 | 0.38869 | 0.0 | 83.02 Neigh | 0.024694 | 0.024694 | 0.024694 | 0.0 | 5.27 Comm | 0.013587 | 0.013587 | 0.013587 | 0.0 | 2.90 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.10 Other | | 0.04067 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 53 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89336 -515.93461 -515.93461 352.41009 -233.33448 402.48186 888.08288 -515.93461 0 89400 -515.93683 -515.93683 -43.435389 -54.257691 -22.008556 -54.03992 -515.93683 0 89500 -515.93687 -515.93687 0.075959481 0.52887177 -0.28332381 -0.017669512 -515.93687 0 89600 -515.93687 -515.93687 0.10723435 0.023134949 0.30399498 -0.0054268758 -515.93687 0 89700 -515.93687 -515.93687 0.041554044 -0.0011410493 0.13410415 -0.0083009643 -515.93687 0 89800 -515.93687 -515.93687 5.9276523e-06 5.5281357e-05 -7.0363269e-05 3.2864868e-05 -515.93687 0 89900 -515.93687 -515.93687 -1.2008678e-07 -2.7502044e-07 -2.5437404e-07 1.6913414e-07 -515.93687 0 89980 -515.93687 -515.93687 -2.9351125e-09 8.7404561e-09 -6.9773743e-09 -1.0568419e-08 -515.93687 0 Loop time of 1.08556 on 1 procs for 644 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.934614036 -515.936868249 -515.936868249 Force two-norm initial, final = 0.824191 1.5491e-11 Force max component initial, final = 0.701646 8.34934e-12 Final line search alpha, max atom move = 1 8.34934e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92983 | 0.92983 | 0.92983 | 0.0 | 85.65 Neigh | 0.025636 | 0.025636 | 0.025636 | 0.0 | 2.36 Comm | 0.032899 | 0.032899 | 0.032899 | 0.0 | 3.03 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.07 Other | | 0.09631 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89980 -515.88358 -515.88358 360.58852 -78.687611 330.85558 829.5976 -515.88358 0 90000 -515.88526 -515.88526 -9.7680826 23.349024 -52.65013 -0.0031417646 -515.88526 0 90100 -515.88549 -515.88549 -13.160888 -34.338077 7.4216305 -12.566218 -515.88549 0 90200 -515.88549 -515.88549 0.05792274 1.3297876 2.6580149 -3.8140343 -515.88549 0 90300 -515.8855 -515.8855 1.7903582 0.76008806 1.7356493 2.8753372 -515.8855 0 90400 -515.8855 -515.8855 0.12627261 0.3055389 0.24068183 -0.16740289 -515.8855 0 90500 -515.8855 -515.8855 0.012554414 0.0052287346 0.0085539738 0.023880534 -515.8855 0 90600 -515.8855 -515.8855 -0.0018119217 -0.001409705 -0.0019888385 -0.0020372215 -515.8855 0 90700 -515.8855 -515.8855 -0.0001877 -0.00066933824 -0.00045080879 0.00055704701 -515.8855 0 90783 -515.8855 -515.8855 6.054118e-07 5.3031032e-07 4.1600757e-07 8.6991751e-07 -515.8855 0 Loop time of 1.14687 on 1 procs for 803 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.883583691 -515.885495759 -515.885495759 Force two-norm initial, final = 0.738201 9.27903e-10 Force max component initial, final = 0.655576 6.87425e-10 Final line search alpha, max atom move = 1 6.87425e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90558 | 0.90558 | 0.90558 | 0.0 | 78.96 Neigh | 0.083324 | 0.083324 | 0.083324 | 0.0 | 7.27 Comm | 0.057113 | 0.057113 | 0.057113 | 0.0 | 4.98 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.08 Other | | 0.09983 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90783 -515.84618 -515.84618 302.98946 -14.559241 242.66349 680.86412 -515.84618 0 90800 -515.84721 -515.84721 12.124833 130.79267 -90.858782 -3.5593939 -515.84721 0 90900 -515.84741 -515.84741 -1.9080989 3.4285475 -4.397604 -4.7552401 -515.84741 0 91000 -515.84741 -515.84741 0.0050484525 -0.0098481071 0.012192483 0.012800981 -515.84741 0 91100 -515.84741 -515.84741 -0.00092661698 -0.0010451023 -0.0014594578 -0.00027529084 -515.84741 0 91114 -515.84741 -515.84741 0.0015380229 0.0020574905 -0.0017231575 0.0042797357 -515.84741 0 Loop time of 0.66176 on 1 procs for 331 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.846179713 -515.84741216 -515.84741216 Force two-norm initial, final = 0.59415 4.38847e-06 Force max component initial, final = 0.538159 3.38269e-06 Final line search alpha, max atom move = 1 3.38269e-06 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5083 | 0.5083 | 0.5083 | 0.0 | 76.81 Neigh | 0.033843 | 0.033843 | 0.033843 | 0.0 | 5.11 Comm | 0.071159 | 0.071159 | 0.071159 | 0.0 | 10.75 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.06 Other | | 0.04799 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91114 -515.82238 -515.82238 182.49555 -66.971764 147.11672 467.34168 -515.82238 0 91200 -515.8229 -515.8229 4.83071 12.742932 4.5463519 -2.797154 -515.8229 0 91300 -515.8229 -515.8229 0.80908821 2.6088567 -0.62115816 0.43956607 -515.8229 0 91400 -515.82291 -515.82291 0.58860094 1.2691244 0.83308889 -0.3364105 -515.82291 0 91500 -515.82291 -515.82291 0.54823847 0.69675828 0.80748474 0.1404724 -515.82291 0 91600 -515.82291 -515.82291 -0.016738189 -0.018799173 -0.025174554 -0.0062408404 -515.82291 0 91700 -515.82291 -515.82291 0.0028027855 0.0032387931 0.0039808665 0.0011886968 -515.82291 0 91800 -515.82291 -515.82291 -9.7788445e-06 -9.5081563e-06 -1.1077499e-05 -8.7508787e-06 -515.82291 0 91900 -515.82291 -515.82291 1.9923684e-07 1.9886066e-07 2.0410291e-07 1.9474697e-07 -515.82291 0 91909 -515.82291 -515.82291 2.1330798e-08 2.3906052e-08 2.2087871e-08 1.7998472e-08 -515.82291 0 Loop time of 1.09194 on 1 procs for 795 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.822377778 -515.822905729 -515.822905729 Force two-norm initial, final = 0.403953 4.02769e-11 Force max component initial, final = 0.369458 1.89017e-11 Final line search alpha, max atom move = 1 1.89017e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93668 | 0.93668 | 0.93668 | 0.0 | 85.78 Neigh | 0.031274 | 0.031274 | 0.031274 | 0.0 | 2.86 Comm | 0.034281 | 0.034281 | 0.034281 | 0.0 | 3.14 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.08 Other | | 0.08867 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91909 -515.81068 -515.81068 92.161902 -46.737175 63.074438 260.14844 -515.81068 0 92000 -515.8108 -515.8108 0.26953584 1.0037771 -0.92638673 0.73121717 -515.8108 0 92100 -515.8108 -515.8108 -0.037577254 -0.047934645 -0.13218977 0.067392656 -515.8108 0 92200 -515.8108 -515.8108 -0.011154086 -0.0053174803 -0.006733022 -0.021411757 -515.8108 0 92300 -515.8108 -515.8108 0.00013258818 0.00024570369 9.2258595e-05 5.9802241e-05 -515.8108 0 92400 -515.8108 -515.8108 2.1803381e-06 -5.6697993e-07 4.7895687e-06 2.3184254e-06 -515.8108 0 92467 -515.8108 -515.8108 -1.2649543e-08 -1.7633891e-08 -1.0786598e-08 -9.528139e-09 -515.8108 0 Loop time of 0.945869 on 1 procs for 558 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.810676787 -515.810803539 -515.810803539 Force two-norm initial, final = 0.219186 2.31457e-11 Force max component initial, final = 0.205684 1.39432e-11 Final line search alpha, max atom move = 1 1.39432e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83107 | 0.83107 | 0.83107 | 0.0 | 87.86 Neigh | 0.0087495 | 0.0087495 | 0.0087495 | 0.0 | 0.93 Comm | 0.014968 | 0.014968 | 0.014968 | 0.0 | 1.58 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.06 Other | | 0.09038 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 92467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92467 -515.81128 -515.81128 34.996188 46.629529 -13.119002 71.478035 -515.81128 0 92500 -515.81129 -515.81129 0.60537675 0.034752738 0.4445635 1.336814 -515.81129 0 92600 -515.81129 -515.81129 -0.23696173 -0.75911524 0.46539464 -0.41716458 -515.81129 0 92700 -515.81129 -515.81129 0.043125851 0.051995457 0.14448743 -0.067105331 -515.81129 0 92753 -515.81129 -515.81129 0.0068913429 0.017394075 -0.0036720455 0.0069519989 -515.81129 0 Loop time of 0.330012 on 1 procs for 286 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.811282293 -515.811292098 -515.811292098 Force two-norm initial, final = 0.0700294 3.35948e-05 Force max component initial, final = 0.0565168 1.37534e-05 Final line search alpha, max atom move = 1 1.37534e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2945 | 0.2945 | 0.2945 | 0.0 | 89.24 Neigh | 0.0025711 | 0.0025711 | 0.0025711 | 0.0 | 0.78 Comm | 0.0077479 | 0.0077479 | 0.0077479 | 0.0 | 2.35 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.10 Other | | 0.02481 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 92753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92753 -515.82384 -515.82384 -30.187167 110.08295 -88.287321 -112.35713 -515.82384 0 92800 -515.82398 -515.82398 -1.122797 6.6205663 -2.5065442 -7.4824131 -515.82398 0 92900 -515.82399 -515.82399 -1.3050011 -1.7630095 0.5425966 -2.6945905 -515.82399 0 93000 -515.82399 -515.82399 0.33979118 1.5944432 0.18998198 -0.76505165 -515.82399 0 93100 -515.82399 -515.82399 -0.20562192 -0.15712011 -0.45027416 -0.0094715028 -515.82399 0 93200 -515.82399 -515.82399 -0.02064677 -0.024856699 -0.016241063 -0.020842548 -515.82399 0 93300 -515.82399 -515.82399 -5.5432672e-05 -0.00012227069 -6.6311346e-05 2.2284017e-05 -515.82399 0 93400 -515.82399 -515.82399 2.5624617e-08 2.6203811e-07 -1.6625054e-07 -1.8913717e-08 -515.82399 0 93409 -515.82399 -515.82399 -4.1544994e-09 6.4687748e-09 -5.4020373e-09 -1.3530236e-08 -515.82399 0 Loop time of 0.616508 on 1 procs for 656 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 = -515.823844608 -515.823985611 -515.823985611 Force two-norm initial, final = 0.15702 3.20853e-11 Force max component initial, final = 0.0888411 1.06985e-11 Final line search alpha, max atom move = 1 1.06985e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54114 | 0.54114 | 0.54114 | 0.0 | 87.78 Neigh | 0.0059474 | 0.0059474 | 0.0059474 | 0.0 | 0.96 Comm | 0.016529 | 0.016529 | 0.016529 | 0.0 | 2.68 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.10 Other | | 0.0521 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93409 -515.84906 -515.84906 -143.9153 43.86324 -169.94868 -305.66047 -515.84906 0 93500 -515.84963 -515.84963 -0.57676413 -0.52255576 -4.4192596 3.2115229 -515.84963 0 93600 -515.84963 -515.84963 -0.47263848 -0.14615978 -0.75967852 -0.51207716 -515.84963 0 93700 -515.84963 -515.84963 -0.18316277 -0.052597839 -0.88660486 0.38971439 -515.84963 0 93800 -515.84963 -515.84963 -0.011881846 0.1002139 -0.12723531 -0.0086241318 -515.84963 0 93900 -515.84963 -515.84963 -0.00010851278 0.00012525022 0.00032933845 -0.00078012702 -515.84963 0 94000 -515.84963 -515.84963 -3.0752638e-07 -2.8143088e-07 1.0064399e-06 -1.6475882e-06 -515.84963 0 94075 -515.84963 -515.84963 -5.6901008e-10 -3.1069857e-08 5.0307514e-09 2.4332075e-08 -515.84963 0 Loop time of 1.33908 on 1 procs for 666 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.849059778 -515.849632533 -515.849632533 Force two-norm initial, final = 0.30407 3.92686e-11 Force max component initial, final = 0.241681 2.45634e-11 Final line search alpha, max atom move = 1 2.45634e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1778 | 1.1778 | 1.1778 | 0.0 | 87.96 Neigh | 0.019772 | 0.019772 | 0.019772 | 0.0 | 1.48 Comm | 0.051003 | 0.051003 | 0.051003 | 0.0 | 3.81 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.05 Other | | 0.08963 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94075 -515.88752 -515.88752 -237.35617 39.15566 -263.11677 -488.10739 -515.88752 0 94100 -515.88863 -515.88863 18.256498 63.688074 -114.32241 105.40383 -515.88863 0 94200 -515.88871 -515.88871 -2.9388302 -7.8877806 1.3510823 -2.2797923 -515.88871 0 94300 -515.88871 -515.88871 -0.76598653 -2.9208394 1.5205773 -0.89769744 -515.88871 0 94400 -515.88871 -515.88871 0.88564803 0.2259495 1.2941522 1.1368424 -515.88871 0 94500 -515.88871 -515.88871 -0.052329881 -0.055689934 -0.045666441 -0.055633268 -515.88871 0 94600 -515.88871 -515.88871 -0.065735359 -0.102982 -0.012827972 -0.081396105 -515.88871 0 94700 -515.88871 -515.88871 -0.00063729101 0.0041633847 -0.0050084404 -0.0010668173 -515.88871 0 94789 -515.88871 -515.88871 0.012125899 0.014309498 0.011744009 0.01032419 -515.88871 0 Loop time of 0.950496 on 1 procs for 714 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.887516377 -515.888712289 -515.888712289 Force two-norm initial, final = 0.47042 1.6858e-05 Force max component initial, final = 0.385896 1.13108e-05 Final line search alpha, max atom move = 1 1.13108e-05 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80286 | 0.80286 | 0.80286 | 0.0 | 84.47 Neigh | 0.045295 | 0.045295 | 0.045295 | 0.0 | 4.77 Comm | 0.037914 | 0.037914 | 0.037914 | 0.0 | 3.99 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.08 Other | | 0.06354 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 94789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94789 -515.93614 -515.93614 -215.04351 195.57683 -317.67985 -523.0275 -515.93614 0 94800 -515.93736 -515.93736 -38.789549 -44.169583 -38.325598 -33.873467 -515.93736 0 94900 -515.9376 -515.9376 2.9936686 0.83296173 -1.6053834 9.7534275 -515.9376 0 95000 -515.9376 -515.9376 0.48182814 0.27968088 1.3025921 -0.13678851 -515.9376 0 95100 -515.9376 -515.9376 0.048575829 0.10036714 0.11628165 -0.070921307 -515.9376 0 95200 -515.9376 -515.9376 0.0027456674 -0.0074022149 -0.0024141868 0.018053404 -515.9376 0 95232 -515.9376 -515.9376 -1.5227869e-06 -2.4177806e-05 -1.5748867e-05 3.5358312e-05 -515.9376 0 Loop time of 0.560434 on 1 procs for 443 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.93613736 -515.937597965 -515.937597965 Force two-norm initial, final = 0.540704 1.14856e-07 Force max component initial, final = 0.413432 2.95017e-08 Final line search alpha, max atom move = 1 2.95017e-08 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46283 | 0.46283 | 0.46283 | 0.0 | 82.58 Neigh | 0.017658 | 0.017658 | 0.017658 | 0.0 | 3.15 Comm | 0.025827 | 0.025827 | 0.025827 | 0.0 | 4.61 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.08 Other | | 0.05355 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 95232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95232 -515.98811 -515.98811 -171.38074 329.66627 -364.72096 -479.08752 -515.98811 0 95300 -515.98947 -515.98947 -23.346136 -24.675511 -0.75444386 -44.608454 -515.98947 0 95400 -515.98951 -515.98951 0.71191067 1.2024976 -0.16353683 1.0967712 -515.98951 0 95500 -515.98951 -515.98951 -0.1799073 0.17639313 -0.25738074 -0.45873429 -515.98951 0 95600 -515.98951 -515.98951 0.041246368 0.058942377 0.024100245 0.040696481 -515.98951 0 95700 -515.98951 -515.98951 1.2914935e-07 -4.6568173e-06 4.7155505e-06 3.2871488e-07 -515.98951 0 95800 -515.98951 -515.98951 5.2508881e-08 9.1442307e-07 -6.8827792e-07 -6.8618505e-08 -515.98951 0 95900 -515.98951 -515.98951 -2.0280319e-08 -7.8189863e-09 -1.5493579e-08 -3.7528392e-08 -515.98951 0 95926 -515.98951 -515.98951 -8.2044876e-09 2.9639887e-09 -8.3048671e-09 -1.9272585e-08 -515.98951 0 Loop time of 1.11052 on 1 procs for 694 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.988107329 -515.989508825 -515.989508825 Force two-norm initial, final = 0.572635 1.68724e-11 Force max component initial, final = 0.378637 1.52324e-11 Final line search alpha, max atom move = 1 1.52324e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93784 | 0.93784 | 0.93784 | 0.0 | 84.45 Neigh | 0.038237 | 0.038237 | 0.038237 | 0.0 | 3.44 Comm | 0.038315 | 0.038315 | 0.038315 | 0.0 | 3.45 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.07 Other | | 0.09519 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95926 -516.0347 -516.0347 -126.4854 423.10421 -405.33701 -397.22341 -516.0347 0 96000 -516.03571 -516.03571 -12.764016 -17.577801 -8.272517 -12.441729 -516.03571 0 96100 -516.03572 -516.03572 -0.21566051 -0.077373935 -0.57922101 0.0096134212 -516.03572 0 96200 -516.03572 -516.03572 -0.63991952 -0.98942937 -0.16467068 -0.7656585 -516.03572 0 96300 -516.03572 -516.03572 0.061719243 0.074216208 0.085124142 0.025817377 -516.03572 0 96400 -516.03572 -516.03572 7.6543127e-05 0.0012116537 -0.00013165702 -0.00085036733 -516.03572 0 96500 -516.03572 -516.03572 -6.2093566e-06 -2.7109972e-07 -1.0644075e-05 -7.7128956e-06 -516.03572 0 96600 -516.03572 -516.03572 -3.0029299e-07 -2.9068932e-06 6.9338501e-07 1.3126292e-06 -516.03572 0 96700 -516.03572 -516.03572 -3.2497838e-08 -1.3579491e-07 -3.4836104e-07 3.8666243e-07 -516.03572 0 96710 -516.03572 -516.03572 1.699786e-08 1.1236779e-08 2.3183004e-08 1.6573798e-08 -516.03572 0 Loop time of 0.920496 on 1 procs for 784 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.034696184 -516.035716298 -516.035716298 Force two-norm initial, final = 0.581003 3.04017e-11 Force max component initial, final = 0.334346 1.83211e-11 Final line search alpha, max atom move = 1 1.83211e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78561 | 0.78561 | 0.78561 | 0.0 | 85.35 Neigh | 0.018124 | 0.018124 | 0.018124 | 0.0 | 1.97 Comm | 0.039552 | 0.039552 | 0.039552 | 0.0 | 4.30 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.09 Other | | 0.07619 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 96710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96710 -516.06502 -516.06502 -101.58984 448.46985 -436.16604 -317.07332 -516.06502 0 96800 -516.06558 -516.06558 -2.5278065 -2.2768634 -3.0573984 -2.2491576 -516.06558 0 96900 -516.06558 -516.06558 -0.59108486 -2.2363087 0.045343609 0.41771057 -516.06558 0 97000 -516.06558 -516.06558 -0.4947474 -0.62962259 -0.63844721 -0.21617241 -516.06558 0 97100 -516.06558 -516.06558 -0.082346609 -0.10712464 -0.06876415 -0.071151033 -516.06558 0 97200 -516.06558 -516.06558 -0.0050521737 -0.0023620266 -0.0029560082 -0.0098384862 -516.06558 0 97219 -516.06558 -516.06558 -0.0010981468 -2.4430558e-06 0.00018525245 -0.0034772497 -516.06558 0 Loop time of 1.16348 on 1 procs for 509 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.065020166 -516.0655799 -516.0655799 Force two-norm initial, final = 0.563944 4.78649e-06 Force max component initial, final = 0.354357 2.74766e-06 Final line search alpha, max atom move = 1 2.74766e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0062 | 1.0062 | 1.0062 | 0.0 | 86.48 Neigh | 0.022229 | 0.022229 | 0.022229 | 0.0 | 1.91 Comm | 0.044357 | 0.044357 | 0.044357 | 0.0 | 3.81 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.05 Other | | 0.09 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 97219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97219 -516.06986 -516.06986 -1.2256074 461.3922 -431.74868 -33.320342 -516.06986 0 97300 -516.06995 -516.06995 0.4006433 0.13275049 1.6829739 -0.61379452 -516.06995 0 97400 -516.06995 -516.06995 0.31884113 0.17782482 0.40172182 0.37697676 -516.06995 0 97500 -516.06995 -516.06995 0.083474294 0.15829785 0.10145451 -0.0093294826 -516.06995 0 97600 -516.06995 -516.06995 0.00179589 0.0036454569 0.0032756549 -0.0015334417 -516.06995 0 97700 -516.06995 -516.06995 -1.1748621e-07 -5.6273864e-06 6.7757603e-06 -1.5008326e-06 -516.06995 0 97728 -516.06995 -516.06995 1.1926354e-08 -7.5879076e-08 -3.7017455e-08 1.4867559e-07 -516.06995 0 Loop time of 1.01831 on 1 procs for 509 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.06986434 -516.069949995 -516.069949995 Force two-norm initial, final = 0.500081 2.53297e-10 Force max component initial, final = 0.364538 1.17468e-10 Final line search alpha, max atom move = 1 1.17468e-10 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90496 | 0.90496 | 0.90496 | 0.0 | 88.87 Neigh | 0.0024252 | 0.0024252 | 0.0024252 | 0.0 | 0.24 Comm | 0.01505 | 0.01505 | 0.01505 | 0.0 | 1.48 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.06 Other | | 0.09518 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 97728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97728 -516.03997 -516.03997 59.047294 385.06079 -410.1517 202.23278 -516.03997 0 97800 -516.04038 -516.04038 17.312623 14.65441 11.269224 26.014234 -516.04038 0 97900 -516.04038 -516.04038 -0.043375424 -1.6825419 1.702481 -0.1500654 -516.04038 0 98000 -516.04038 -516.04038 1.4985557 1.1975125 2.5359354 0.76221933 -516.04038 0 98100 -516.04038 -516.04038 -0.0010981485 0.090813297 -0.027881926 -0.066225816 -516.04038 0 98200 -516.04038 -516.04038 0.033161857 0.022390085 0.037670879 0.039424609 -516.04038 0 98245 -516.04038 -516.04038 -0.0001093646 -0.00012163421 6.0761938e-05 -0.00026722153 -516.04038 0 Loop time of 0.557742 on 1 procs for 517 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 = -516.039966229 -516.040381323 -516.040381323 Force two-norm initial, final = 0.483227 3.95062e-07 Force max component initial, final = 0.324053 2.1112e-07 Final line search alpha, max atom move = 1 2.1112e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47986 | 0.47986 | 0.47986 | 0.0 | 86.04 Neigh | 0.013329 | 0.013329 | 0.013329 | 0.0 | 2.39 Comm | 0.015368 | 0.015368 | 0.015368 | 0.0 | 2.76 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.11 Other | | 0.0485 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 98245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98245 -515.97168 -515.97168 220.11686 323.96532 -347.48602 683.87127 -515.97168 0 98300 -515.9739 -515.9739 -36.001128 63.574781 -147.11882 -24.459344 -515.9739 0 98400 -515.97399 -515.97399 1.1386911 1.2425555 1.0982016 1.0753162 -515.97399 0 98500 -515.974 -515.974 0.27821152 0.94970116 0.12830479 -0.24337138 -515.974 0 98600 -515.974 -515.974 -0.14994672 -0.095150317 -0.064567735 -0.29012211 -515.974 0 98700 -515.974 -515.974 -1.6603647e-05 5.9197628e-05 -0.00013300542 2.3996853e-05 -515.974 0 98718 -515.974 -515.974 -8.1517376e-05 -8.8132723e-05 -0.00010907371 -4.7345692e-05 -515.974 0 Loop time of 0.775919 on 1 procs for 473 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.971680329 -515.973995198 -515.973995198 Force two-norm initial, final = 0.701329 1.89638e-07 Force max component initial, final = 0.54034 8.62094e-08 Final line search alpha, max atom move = 1 8.62094e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68807 | 0.68807 | 0.68807 | 0.0 | 88.68 Neigh | 0.028349 | 0.028349 | 0.028349 | 0.0 | 3.65 Comm | 0.015172 | 0.015172 | 0.015172 | 0.0 | 1.96 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.07 Other | | 0.04366 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 98718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98718 -515.86952 -515.86952 415.43169 257.38921 -250.79821 1239.7041 -515.86952 0 98800 -515.87538 -515.87538 24.25336 6.9084602 36.693644 29.157976 -515.87538 0 98900 -515.87547 -515.87547 -2.2165408 -3.5374598 -2.1453057 -0.96685699 -515.87547 0 99000 -515.87547 -515.87547 0.45346025 1.4210112 -0.88443554 0.82380512 -515.87547 0 99100 -515.87547 -515.87547 0.021740842 0.016362619 0.18108334 -0.13222343 -515.87547 0 99124 -515.87547 -515.87547 0.0029768403 0.001973353 0.00044907119 0.0065080968 -515.87547 0 Loop time of 0.521884 on 1 procs for 406 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.869515495 -515.875473353 -515.875473353 Force two-norm initial, final = 1.08922 1.0085e-05 Force max component initial, final = 0.979672 5.14236e-06 Final line search alpha, max atom move = 1 5.14236e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40431 | 0.40431 | 0.40431 | 0.0 | 77.47 Neigh | 0.060469 | 0.060469 | 0.060469 | 0.0 | 11.59 Comm | 0.015668 | 0.015668 | 0.015668 | 0.0 | 3.00 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.09 Other | | 0.04085 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 99124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99124 -515.74563 -515.74563 573.48044 183.37048 -144.24627 1681.3171 -515.74563 0 99200 -515.75536 -515.75536 6.9491997 5.3653714 18.271033 -2.7888056 -515.75536 0 99300 -515.75547 -515.75547 14.404732 13.832098 12.268491 17.113608 -515.75547 0 99400 -515.75548 -515.75548 -0.18377727 -1.1432474 -0.041309901 0.63322553 -515.75548 0 99500 -515.75548 -515.75548 -0.02457515 -0.40578977 -0.20978113 0.54184545 -515.75548 0 99600 -515.75548 -515.75548 -0.10679587 -0.065873899 -0.1321389 -0.12237482 -515.75548 0 99700 -515.75548 -515.75548 -0.020058018 -0.018351403 -0.023403809 -0.018418841 -515.75548 0 99800 -515.75548 -515.75548 0.0012281217 0.0018667596 0.0010158047 0.00080180068 -515.75548 0 99806 -515.75548 -515.75548 -0.00014728101 0.0012195347 -0.0029559703 0.0012945925 -515.75548 0 Loop time of 0.775766 on 1 procs for 682 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 = -515.745632837 -515.75547733 -515.75547733 Force two-norm initial, final = 1.42791 3.29303e-06 Force max component initial, final = 1.32906 2.33771e-06 Final line search alpha, max atom move = 1 2.33771e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6423 | 0.6423 | 0.6423 | 0.0 | 82.80 Neigh | 0.044526 | 0.044526 | 0.044526 | 0.0 | 5.74 Comm | 0.02257 | 0.02257 | 0.02257 | 0.0 | 2.91 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.10 Other | | 0.0655 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 99806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99806 -515.61404 -515.61404 665.4763 128.89392 -55.273669 1922.8086 -515.61404 0 99900 -515.62589 -515.62589 -40.250765 -109.45909 -24.936981 13.643776 -515.62589 0 100000 -515.62598 -515.62598 1.4988156 0.19926172 2.8799306 1.4172544 -515.62598 0 100100 -515.62598 -515.62598 -0.18060055 -0.72321035 -0.11116827 0.29257697 -515.62598 0 100200 -515.62598 -515.62598 0.0061564254 -0.0054050235 0.054772451 -0.030898151 -515.62598 0 100213 -515.62598 -515.62598 -0.0057525787 0.042691941 -0.087546078 0.027596401 -515.62598 0 Loop time of 0.637198 on 1 procs for 407 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.614035549 -515.625984578 -515.625984578 Force two-norm initial, final = 1.62002 8.08076e-05 Force max component initial, final = 1.52058 6.9264e-05 Final line search alpha, max atom move = 1 6.9264e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51719 | 0.51719 | 0.51719 | 0.0 | 81.17 Neigh | 0.056864 | 0.056864 | 0.056864 | 0.0 | 8.92 Comm | 0.015561 | 0.015561 | 0.015561 | 0.0 | 2.44 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.07 Other | | 0.04702 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 100213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100213 -515.48357 -515.48357 650.86169 -12.17457 -38.247626 2003.0073 -515.48357 0 100300 -515.49597 -515.49597 -23.032297 -87.265884 13.407856 4.7611368 -515.49597 0 100400 -515.49605 -515.49605 -1.374026 0.81394489 -2.483246 -2.452777 -515.49605 0 100500 -515.49605 -515.49605 -0.24426868 -0.41545471 -0.43338646 0.11603512 -515.49605 0 100600 -515.49605 -515.49605 0.16900122 0.15458482 0.15992976 0.19248909 -515.49605 0 100700 -515.49605 -515.49605 0.00010405648 0.00035464887 -0.00016406259 0.00012158315 -515.49605 0 100765 -515.49605 -515.49605 -9.7769846e-06 -2.1983192e-05 1.1763191e-05 -1.9110953e-05 -515.49605 0 Loop time of 0.782954 on 1 procs for 552 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.48357181 -515.496049769 -515.496049769 Force two-norm initial, final = 1.68007 4.49306e-08 Force max component initial, final = 1.58472 1.74032e-08 Final line search alpha, max atom move = 1 1.74032e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63923 | 0.63923 | 0.63923 | 0.0 | 81.64 Neigh | 0.067621 | 0.067621 | 0.067621 | 0.0 | 8.64 Comm | 0.018775 | 0.018775 | 0.018775 | 0.0 | 2.40 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.08 Other | | 0.05662 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 100765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100765 -515.36112 -515.36112 665.6138 -24.562079 24.72403 1996.6794 -515.36112 0 100800 -515.37223 -515.37223 61.033429 96.289666 30.758615 56.052008 -515.37223 0 100900 -515.37315 -515.37315 17.498603 7.698021 25.957422 18.840366 -515.37315 0 101000 -515.37316 -515.37316 -1.0847269 -2.70594 0.92977653 -1.4780172 -515.37316 0 101100 -515.37316 -515.37316 -0.4939935 -0.63516928 -0.09621485 -0.75059638 -515.37316 0 101200 -515.37316 -515.37316 0.036030311 0.010889738 0.090901007 0.0063001888 -515.37316 0 101259 -515.37316 -515.37316 -0.0071036443 -0.0058589057 -0.0024960742 -0.012955953 -515.37316 0 Loop time of 0.849712 on 1 procs for 494 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.361120502 -515.373162684 -515.373162684 Force two-norm initial, final = 1.67173 2.63182e-05 Force max component initial, final = 1.58046 1.02543e-05 Final line search alpha, max atom move = 1 1.02543e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69322 | 0.69322 | 0.69322 | 0.0 | 81.58 Neigh | 0.048449 | 0.048449 | 0.048449 | 0.0 | 5.70 Comm | 0.02987 | 0.02987 | 0.02987 | 0.0 | 3.52 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.06 Other | | 0.07754 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 101259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101259 -515.25076 -515.25076 571.40923 -145.05884 17.825933 1841.4606 -515.25076 0 101300 -515.26053 -515.26053 8.6097426 73.381731 -7.4824698 -40.070033 -515.26053 0 101400 -515.26087 -515.26087 -2.8902294 -3.9445672 -3.776384 -0.94973704 -515.26087 0 101500 -515.26088 -515.26088 -1.4934723 -3.4766281 2.3672644 -3.3710532 -515.26088 0 101600 -515.26088 -515.26088 0.28387696 0.40998459 1.013245 -0.57159869 -515.26088 0 101700 -515.26088 -515.26088 -0.16985396 0.037262546 -0.15572711 -0.39109733 -515.26088 0 101800 -515.26088 -515.26088 -0.12641859 -0.19383211 -0.17186838 -0.013555269 -515.26088 0 101900 -515.26088 -515.26088 -0.12546844 0.035518663 -0.11932113 -0.29260285 -515.26088 0 102000 -515.26088 -515.26088 -0.0045603859 -0.0071826177 -0.0075377397 0.0010391996 -515.26088 0 102078 -515.26088 -515.26088 -0.013171741 -0.020842557 -0.003312788 -0.015359878 -515.26088 0 Loop time of 1.66725 on 1 procs for 819 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.250763494 -515.260883846 -515.260883846 Force two-norm initial, final = 1.5442 2.35844e-05 Force max component initial, final = 1.4583 1.65154e-05 Final line search alpha, max atom move = 1 1.65154e-05 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3849 | 1.3849 | 1.3849 | 0.0 | 83.07 Neigh | 0.090435 | 0.090435 | 0.090435 | 0.0 | 5.42 Comm | 0.065043 | 0.065043 | 0.065043 | 0.0 | 3.90 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.05 Other | | 0.1258 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102078 -515.15298 -515.15298 529.14327 -135.16185 49.706624 1672.885 -515.15298 0 102100 -515.16041 -515.16041 -164.40585 -166.35124 -167.01372 -159.85258 -515.16041 0 102200 -515.16127 -515.16127 2.1457334 12.083708 -4.994312 -0.65219615 -515.16127 0 102300 -515.16128 -515.16128 1.2466541 1.281264 0.7171365 1.7415617 -515.16128 0 102400 -515.16128 -515.16128 -0.18375396 -0.40612342 -0.39012166 0.24498318 -515.16128 0 102500 -515.16128 -515.16128 -0.0062896454 -0.0054774032 -0.0055534971 -0.0078380358 -515.16128 0 102582 -515.16128 -515.16128 -0.00087361947 -0.0014900699 -0.0011169631 -1.3825328e-05 -515.16128 0 Loop time of 1.2301 on 1 procs for 504 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.152977803 -515.161284939 -515.161284939 Force two-norm initial, final = 1.40223 1.66707e-06 Force max component initial, final = 1.32538 1.18118e-06 Final line search alpha, max atom move = 1 1.18118e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98758 | 0.98758 | 0.98758 | 0.0 | 80.28 Neigh | 0.10206 | 0.10206 | 0.10206 | 0.0 | 8.30 Comm | 0.018682 | 0.018682 | 0.018682 | 0.0 | 1.52 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.05 Other | | 0.121 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 102582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102582 -515.06969 -515.06969 460.8381 -111.97353 39.564118 1454.9237 -515.06969 0 102600 -515.07513 -515.07513 -262.48813 -308.66267 -8.2613821 -470.54035 -515.07513 0 102700 -515.07594 -515.07594 48.835848 11.545008 82.125705 52.836831 -515.07594 0 102800 -515.07595 -515.07595 0.15286338 0.0020263188 0.32755374 0.12901007 -515.07595 0 102900 -515.07595 -515.07595 0.40843984 0.87850226 0.39340756 -0.046590292 -515.07595 0 102981 -515.07595 -515.07595 0.070947959 0.22927136 0.024501191 -0.040928676 -515.07595 0 Loop time of 0.489514 on 1 procs for 399 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.069692395 -515.075952571 -515.075952571 Force two-norm initial, final = 1.21834 0.000192298 Force max component initial, final = 1.15318 0.000181804 Final line search alpha, max atom move = 1 0.000181804 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38054 | 0.38054 | 0.38054 | 0.0 | 77.74 Neigh | 0.047462 | 0.047462 | 0.047462 | 0.0 | 9.70 Comm | 0.012313 | 0.012313 | 0.012313 | 0.0 | 2.52 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.08 Other | | 0.04874 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 102981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102981 -515.00063 -515.00063 388.58714 -75.873484 21.765651 1219.8692 -515.00063 0 103000 -515.0045 -515.0045 -70.362464 -82.406119 75.691958 -204.37323 -515.0045 0 103100 -515.00505 -515.00505 9.2958008 1.6551787 15.297726 10.934498 -515.00505 0 103200 -515.00506 -515.00506 0.67276319 0.22667693 1.0989723 0.69264033 -515.00506 0 103300 -515.00506 -515.00506 0.3678688 0.90797833 0.5388872 -0.34325914 -515.00506 0 103400 -515.00506 -515.00506 0.009761189 0.083608169 -0.026365808 -0.027958794 -515.00506 0 103403 -515.00506 -515.00506 -0.012793028 -0.092405256 -0.0086551133 0.062681285 -515.00506 0 Loop time of 0.474614 on 1 procs for 422 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.000627789 -515.005056873 -515.005056873 Force two-norm initial, final = 1.01991 9.5499e-05 Force max component initial, final = 0.96723 7.3295e-05 Final line search alpha, max atom move = 1 7.3295e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39784 | 0.39784 | 0.39784 | 0.0 | 83.82 Neigh | 0.027802 | 0.027802 | 0.027802 | 0.0 | 5.86 Comm | 0.013013 | 0.013013 | 0.013013 | 0.0 | 2.74 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.09 Other | | 0.03545 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 103403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103403 -514.94599 -514.94599 333.77694 -21.78302 32.025415 991.08842 -514.94599 0 103500 -514.94893 -514.94893 -0.91257842 7.1878537 2.7452505 -12.670839 -514.94893 0 103600 -514.94894 -514.94894 0.79922121 0.73124728 0.97078731 0.69562904 -514.94894 0 103700 -514.94894 -514.94894 -0.018170173 -0.017312333 -0.029851081 -0.0073471053 -514.94894 0 103800 -514.94894 -514.94894 0.00087592661 -0.0013114244 0.0015116941 0.0024275101 -514.94894 0 103900 -514.94894 -514.94894 1.1119202e-06 -2.5839245e-05 3.9196972e-05 -1.0021966e-05 -514.94894 0 103988 -514.94894 -514.94894 -1.0695998e-08 -2.96629e-09 1.0713296e-09 -3.0193033e-08 -514.94894 0 Loop time of 0.798735 on 1 procs for 585 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.945987865 -514.948942218 -514.948942218 Force two-norm initial, final = 0.827302 3.99212e-11 Force max component initial, final = 0.786081 2.39473e-11 Final line search alpha, max atom move = 1 2.39473e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65378 | 0.65378 | 0.65378 | 0.0 | 81.85 Neigh | 0.053883 | 0.053883 | 0.053883 | 0.0 | 6.75 Comm | 0.016577 | 0.016577 | 0.016577 | 0.0 | 2.08 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.07 Other | | 0.07386 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 103988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103988 -514.90607 -514.90607 284.17564 46.536966 41.420288 764.56966 -514.90607 0 104000 -514.90749 -514.90749 -127.23025 -136.33108 -144.53287 -100.8268 -514.90749 0 104100 -514.90785 -514.90785 -9.6176774 -0.42312429 -21.79192 -6.6379882 -514.90785 0 104200 -514.90785 -514.90785 -0.48238599 0.20759133 -1.6899007 0.035151423 -514.90785 0 104300 -514.90785 -514.90785 0.082386867 0.11726482 0.4795679 -0.34967211 -514.90785 0 104317 -514.90785 -514.90785 -0.018608838 -0.027247399 -0.017643162 -0.010935953 -514.90785 0 Loop time of 0.355272 on 1 procs for 329 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.906066628 -514.907850083 -514.907850083 Force two-norm initial, final = 0.639444 5.44556e-05 Force max component initial, final = 0.606585 2.16221e-05 Final line search alpha, max atom move = 1 2.16221e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27944 | 0.27944 | 0.27944 | 0.0 | 78.66 Neigh | 0.037177 | 0.037177 | 0.037177 | 0.0 | 10.46 Comm | 0.011141 | 0.011141 | 0.011141 | 0.0 | 3.14 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.02 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.09 Other | | 0.0271 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 104317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104317 -514.88112 -514.88112 234.96981 113.36622 50.765966 540.77724 -514.88112 0 104400 -514.88202 -514.88202 -0.50499092 -1.436155 -2.3729374 2.2941197 -514.88202 0 104500 -514.88202 -514.88202 -1.1500205 -2.2393455 -1.2542171 0.043501132 -514.88202 0 104600 -514.88202 -514.88202 -0.094464259 -0.086753451 0.0095109235 -0.20615025 -514.88202 0 104611 -514.88202 -514.88202 0.032844633 0.084258843 -0.0058768873 0.020151943 -514.88202 0 Loop time of 0.281081 on 1 procs for 294 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 = -514.881120326 -514.88202107 -514.88202107 Force two-norm initial, final = 0.461343 0.000108145 Force max component initial, final = 0.429136 6.68742e-05 Final line search alpha, max atom move = 1 6.68742e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23506 | 0.23506 | 0.23506 | 0.0 | 83.63 Neigh | 0.015309 | 0.015309 | 0.015309 | 0.0 | 5.45 Comm | 0.0081286 | 0.0081286 | 0.0081286 | 0.0 | 2.89 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.10 Other | | 0.02225 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 104611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104611 -514.86923 -514.86923 105.83464 -7.2044444 59.526839 265.18153 -514.86923 0 104700 -514.86945 -514.86945 0.16782922 -0.90097671 -1.0522989 2.4567632 -514.86945 0 104800 -514.86945 -514.86945 0.09399715 0.083321109 0.13752002 0.061150324 -514.86945 0 104900 -514.86945 -514.86945 0.0029359753 0.0037417864 -0.0096564951 0.014722635 -514.86945 0 105000 -514.86945 -514.86945 3.3804376e-05 5.0480838e-05 0.00010172615 -5.0793865e-05 -514.86945 0 105100 -514.86945 -514.86945 2.2594337e-06 -6.2798434e-07 5.434942e-06 1.9713434e-06 -514.86945 0 105172 -514.86945 -514.86945 2.0064001e-08 1.936002e-08 2.3954632e-08 1.687735e-08 -514.86945 0 Loop time of 0.712148 on 1 procs for 561 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.8692297 -514.869451919 -514.869451919 Force two-norm initial, final = 0.226144 3.55702e-11 Force max component initial, final = 0.210475 1.90141e-11 Final line search alpha, max atom move = 1 1.90141e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60762 | 0.60762 | 0.60762 | 0.0 | 85.32 Neigh | 0.016531 | 0.016531 | 0.016531 | 0.0 | 2.32 Comm | 0.043327 | 0.043327 | 0.043327 | 0.0 | 6.08 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.07 Other | | 0.04403 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 105172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105172 -514.86844 -514.86844 10.211487 9.4183198 -0.9861962 22.202338 -514.86844 0 105200 -514.86844 -514.86844 0.18715202 1.3282785 -4.6725599 3.9057375 -514.86844 0 105300 -514.86844 -514.86844 -0.015656281 -0.093626437 0.05298912 -0.0063315256 -514.86844 0 105400 -514.86844 -514.86844 -3.2700213e-05 -9.3926555e-05 -0.00016809475 0.00016392067 -514.86844 0 105450 -514.86844 -514.86844 -1.2666308e-05 -6.2695178e-05 4.9618094e-05 -2.4921841e-05 -514.86844 0 Loop time of 0.267875 on 1 procs for 278 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.868437423 -514.868439039 -514.868439039 Force two-norm initial, final = 0.0200055 6.758e-08 Force max component initial, final = 0.0176236 4.97658e-08 Final line search alpha, max atom move = 1 4.97658e-08 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23549 | 0.23549 | 0.23549 | 0.0 | 87.91 Neigh | 0.0015662 | 0.0015662 | 0.0015662 | 0.0 | 0.58 Comm | 0.0072567 | 0.0072567 | 0.0072567 | 0.0 | 2.71 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.10 Other | | 0.02322 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 105450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105450 -514.87869 -514.87869 -92.450067 19.667517 -75.995206 -221.02251 -514.87869 0 105500 -514.87884 -514.87884 -3.2776195 -1.3568072 -5.3336382 -3.142413 -514.87884 0 105600 -514.87885 -514.87885 -0.0077926541 -0.56993409 0.31865855 0.22789758 -514.87885 0 105700 -514.87885 -514.87885 0.094189941 0.041667289 0.1319161 0.10898643 -514.87885 0 105800 -514.87885 -514.87885 -0.001153813 -0.00055985646 0.0002234753 -0.0031250577 -514.87885 0 105900 -514.87885 -514.87885 4.1300635e-06 9.8147857e-06 -2.4631318e-06 5.0385367e-06 -514.87885 0 105988 -514.87885 -514.87885 1.5537679e-09 1.0605791e-09 -1.5746168e-09 5.1753413e-09 -514.87885 0 Loop time of 0.531079 on 1 procs for 538 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.878689859 -514.878849241 -514.878849241 Force two-norm initial, final = 0.194476 2.23269e-11 Force max component initial, final = 0.175443 5.52132e-12 Final line search alpha, max atom move = 1 5.52132e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45753 | 0.45753 | 0.45753 | 0.0 | 86.15 Neigh | 0.012294 | 0.012294 | 0.012294 | 0.0 | 2.31 Comm | 0.014909 | 0.014909 | 0.014909 | 0.0 | 2.81 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.10 Other | | 0.04571 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 105988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105988 -514.90136 -514.90136 -200.58499 -63.717899 -72.404632 -465.63243 -514.90136 0 106000 -514.90192 -514.90192 -16.637856 -21.505721 -24.202975 -4.2048712 -514.90192 0 106100 -514.90207 -514.90207 -1.1570454 -2.7080425 -0.6724335 -0.090660278 -514.90207 0 106200 -514.90207 -514.90207 -0.93893012 -1.7040016 -0.62434596 -0.48844285 -514.90207 0 106300 -514.90207 -514.90207 -0.57972308 -1.2407201 -0.14450809 -0.353941 -514.90207 0 106400 -514.90207 -514.90207 -0.13997623 -0.045086096 -0.20960853 -0.16523407 -514.90207 0 106447 -514.90207 -514.90207 0.015859149 0.016469141 0.045730277 -0.01462197 -514.90207 0 Loop time of 0.451233 on 1 procs for 459 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 = -514.901355354 -514.902073841 -514.902073841 Force two-norm initial, final = 0.395699 5.16992e-05 Force max component initial, final = 0.36958 3.62914e-05 Final line search alpha, max atom move = 1 3.62914e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37909 | 0.37909 | 0.37909 | 0.0 | 84.01 Neigh | 0.021426 | 0.021426 | 0.021426 | 0.0 | 4.75 Comm | 0.013116 | 0.013116 | 0.013116 | 0.0 | 2.91 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.11 Other | | 0.03702 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 106447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106447 -514.93901 -514.93901 -262.81827 -49.210881 -63.192154 -676.05178 -514.93901 0 106500 -514.94049 -514.94049 13.602887 -3.2758944 11.870856 32.2137 -514.94049 0 106600 -514.94054 -514.94054 4.1171947 -9.0006143 15.399506 5.9526922 -514.94054 0 106700 -514.94055 -514.94055 -0.056819032 -0.84159173 0.66134697 0.0097876612 -514.94055 0 106800 -514.94055 -514.94055 0.015018881 -0.1967452 1.120068 -0.87826615 -514.94055 0 106900 -514.94055 -514.94055 0.0077124621 -0.015723897 -0.0062235642 0.045084847 -514.94055 0 107000 -514.94055 -514.94055 0.0026816835 -0.01397105 0.016217534 0.0057985666 -514.94055 0 107100 -514.94055 -514.94055 0.0082537655 -0.008931257 -0.021327379 0.055019932 -514.94055 0 107200 -514.94055 -514.94055 -1.834766e-05 -0.00095171625 0.0015494442 -0.00065277089 -514.94055 0 107292 -514.94055 -514.94055 1.1373652e-08 -1.9402293e-07 -4.3086685e-07 6.5901074e-07 -514.94055 0 Loop time of 0.961638 on 1 procs for 845 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.939008601 -514.940547986 -514.940547986 Force two-norm initial, final = 0.567637 2.51615e-09 Force max component initial, final = 0.536504 5.61937e-10 Final line search alpha, max atom move = 1 5.61937e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83701 | 0.83701 | 0.83701 | 0.0 | 87.04 Neigh | 0.028077 | 0.028077 | 0.028077 | 0.0 | 2.92 Comm | 0.024142 | 0.024142 | 0.024142 | 0.0 | 2.51 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.09 Other | | 0.07142 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 107292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107292 -514.99163 -514.99163 -299.68506 18.715882 -54.011787 -863.75927 -514.99163 0 107300 -514.99357 -514.99357 -144.62301 386.33033 -196.42088 -623.77849 -514.99357 0 107400 -514.99418 -514.99418 34.339594 38.483741 41.027725 23.507315 -514.99418 0 107500 -514.99419 -514.99419 -1.7975284 -2.3150296 -3.4614294 0.38387382 -514.99419 0 107600 -514.99419 -514.99419 -0.97498212 -0.14975594 -2.4215362 -0.35365423 -514.99419 0 107700 -514.99419 -514.99419 0.067300734 0.42144547 -0.2675105 0.047967231 -514.99419 0 107800 -514.99419 -514.99419 8.0452445e-05 -0.00012973521 0.0002504201 0.00012067244 -514.99419 0 107900 -514.99419 -514.99419 3.981353e-05 -0.00029498345 -6.0091677e-05 0.00047451572 -514.99419 0 108000 -514.99419 -514.99419 -1.1474078e-09 -1.0360266e-06 1.2021774e-06 -1.6959301e-07 -514.99419 0 108013 -514.99419 -514.99419 -7.6002558e-08 6.2208693e-07 -1.2761458e-07 -7.2248002e-07 -514.99419 0 Loop time of 0.863059 on 1 procs for 721 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.991626692 -514.994186899 -514.994186899 Force two-norm initial, final = 0.722654 1.37733e-09 Force max component initial, final = 0.68531 5.73222e-10 Final line search alpha, max atom move = 1 5.73222e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71626 | 0.71626 | 0.71626 | 0.0 | 82.99 Neigh | 0.032612 | 0.032612 | 0.032612 | 0.0 | 3.78 Comm | 0.036977 | 0.036977 | 0.036977 | 0.0 | 4.28 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.08 Other | | 0.07635 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 108013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108013 -515.05893 -515.05893 -339.21032 72.94394 -44.250884 -1046.324 -515.05893 0 108100 -515.0627 -515.0627 3.6172295 -12.346236 -17.631114 40.829039 -515.0627 0 108200 -515.06277 -515.06277 0.025883701 0.19996918 -0.040469937 -0.081848136 -515.06277 0 108300 -515.06277 -515.06277 -0.78318369 -1.239736 -0.72904282 -0.38077228 -515.06277 0 108400 -515.06277 -515.06277 0.17531127 0.56536189 0.113436 -0.15286408 -515.06277 0 108500 -515.06277 -515.06277 0.0078057075 -0.0036091341 0.027827607 -0.0008013501 -515.06277 0 108600 -515.06277 -515.06277 0.0051441133 0.0043625314 0.0059252188 0.0051445897 -515.06277 0 108634 -515.06277 -515.06277 0.00077890066 0.00057094042 0.0011518009 0.00061396066 -515.06277 0 Loop time of 0.714262 on 1 procs for 621 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.058933944 -515.062767866 -515.062767866 Force two-norm initial, final = 0.876908 1.5638e-06 Force max component initial, final = 0.829936 9.13342e-07 Final line search alpha, max atom move = 1 9.13342e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55639 | 0.55639 | 0.55639 | 0.0 | 77.90 Neigh | 0.083347 | 0.083347 | 0.083347 | 0.0 | 11.67 Comm | 0.018696 | 0.018696 | 0.018696 | 0.0 | 2.62 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.09 Other | | 0.05506 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108634 -515.14059 -515.14059 -396.42013 105.03692 -32.977607 -1261.3197 -515.14059 0 108700 -515.1458 -515.1458 54.541565 -33.358711 132.13078 64.852627 -515.1458 0 108800 -515.14595 -515.14595 -0.39488768 1.6585923 1.6531883 -4.4964436 -515.14595 0 108900 -515.14595 -515.14595 -1.6614467 -0.11583483 -3.5514071 -1.3170983 -515.14595 0 109000 -515.14595 -515.14595 0.081984056 0.23053047 0.53686606 -0.52144436 -515.14595 0 109100 -515.14595 -515.14595 -0.0049455439 -0.0027778046 -0.0055959743 -0.0064628527 -515.14595 0 109111 -515.14595 -515.14595 0.00044515937 -3.3206218e-05 0.00085141753 0.00051726681 -515.14595 0 Loop time of 0.484856 on 1 procs for 477 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.140593203 -515.145953121 -515.145953121 Force two-norm initial, final = 1.05564 3.76155e-06 Force max component initial, final = 1.00016 9.1952e-07 Final line search alpha, max atom move = 1 9.1952e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39925 | 0.39925 | 0.39925 | 0.0 | 82.34 Neigh | 0.031214 | 0.031214 | 0.031214 | 0.0 | 6.44 Comm | 0.014446 | 0.014446 | 0.014446 | 0.0 | 2.98 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.10 Other | | 0.03936 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 109111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109111 -515.23611 -515.23611 -503.35121 101.19819 -80.260065 -1530.9918 -515.23611 0 109200 -515.2435 -515.2435 -66.90255 -138.16375 -63.263665 0.71976516 -515.2435 0 109300 -515.24359 -515.24359 6.4445819 5.108681 12.365574 1.8594901 -515.24359 0 109400 -515.24359 -515.24359 -0.71614386 -2.8072121 1.235005 -0.57622447 -515.24359 0 109500 -515.24359 -515.24359 -0.38894437 -0.82995349 -0.36005293 0.023173305 -515.24359 0 109600 -515.24359 -515.24359 -0.054111712 0.051265024 -0.060014809 -0.15358535 -515.24359 0 109700 -515.24359 -515.24359 -0.014439101 0.0014636171 -0.022005408 -0.022775513 -515.24359 0 109800 -515.24359 -515.24359 -0.0011256568 0.00010543197 -0.0030419614 -0.0004404408 -515.24359 0 109829 -515.24359 -515.24359 -1.141718e-06 -2.4862148e-05 0.00014189562 -0.00012045863 -515.24359 0 Loop time of 0.759405 on 1 procs for 718 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 = -515.236105946 -515.243593125 -515.243593125 Force two-norm initial, final = 1.27664 7.88536e-07 Force max component initial, final = 1.21357 2.27511e-07 Final line search alpha, max atom move = 1 2.27511e-07 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62565 | 0.62565 | 0.62565 | 0.0 | 82.39 Neigh | 0.047608 | 0.047608 | 0.047608 | 0.0 | 6.27 Comm | 0.022834 | 0.022834 | 0.022834 | 0.0 | 3.01 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.10 Other | | 0.06239 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109829 -515.34484 -515.34484 -566.63176 93.387896 -52.696946 -1740.5862 -515.34484 0 109900 -515.35425 -515.35425 -18.725551 -38.262865 25.75919 -43.672978 -515.35425 0 110000 -515.35437 -515.35437 -3.9058027 -14.601757 -4.4977576 7.3821063 -515.35437 0 110100 -515.35437 -515.35437 5.1449368 9.3306365 3.3792244 2.7249493 -515.35437 0 110200 -515.35437 -515.35437 -1.0386871 -1.5097657 -0.68200339 -0.92429209 -515.35437 0 110300 -515.35437 -515.35437 -0.37535645 0.065497483 -0.92732527 -0.26424158 -515.35437 0 110400 -515.35437 -515.35437 -0.37302568 -0.14993227 -0.34197417 -0.62717059 -515.35437 0 110500 -515.35437 -515.35437 -0.237991 -0.23867516 -0.50189501 0.026597171 -515.35437 0 110600 -515.35437 -515.35437 -0.0071542954 -0.011226342 -0.0065002249 -0.0037363191 -515.35437 0 110700 -515.35437 -515.35437 -0.0046033372 -0.0017582428 -0.0090703022 -0.0029814666 -515.35437 0 110800 -515.35437 -515.35437 -2.1456734e-05 -2.8634161e-05 -1.3841851e-05 -2.1894191e-05 -515.35437 0 110862 -515.35437 -515.35437 -3.084012e-06 -3.4268469e-06 -1.8696878e-06 -3.9555014e-06 -515.35437 0 Loop time of 1.06237 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 = -515.344836299 -515.354371316 -515.354371316 Force two-norm initial, final = 1.44649 5.06782e-09 Force max component initial, final = 1.37915 3.13441e-09 Final line search alpha, max atom move = 1 3.13441e-09 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89511 | 0.89511 | 0.89511 | 0.0 | 84.26 Neigh | 0.045374 | 0.045374 | 0.045374 | 0.0 | 4.27 Comm | 0.030859 | 0.030859 | 0.030859 | 0.0 | 2.90 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.10 Other | | 0.0898 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110862 -515.46611 -515.46611 -712.10277 -25.879153 -46.341643 -2064.0875 -515.46611 0 110900 -515.47825 -515.47825 286.41323 602.51013 95.45684 161.27271 -515.47825 0 111000 -515.47907 -515.47907 1.6421401 0.54119252 11.364185 -6.9789571 -515.47907 0 111100 -515.47909 -515.47909 2.3447169 2.427989 1.0744162 3.5317456 -515.47909 0 111200 -515.47909 -515.47909 -0.68955447 0.20834589 -0.61622106 -1.6607883 -515.47909 0 111265 -515.47909 -515.47909 -0.1459372 -0.097617827 -0.25711395 -0.083079821 -515.47909 0 Loop time of 0.575018 on 1 procs for 403 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.466114383 -515.47909255 -515.47909255 Force two-norm initial, final = 1.70428 0.000230707 Force max component initial, final = 1.63472 0.000203519 Final line search alpha, max atom move = 1 0.000203519 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46405 | 0.46405 | 0.46405 | 0.0 | 80.70 Neigh | 0.051597 | 0.051597 | 0.051597 | 0.0 | 8.97 Comm | 0.014475 | 0.014475 | 0.014475 | 0.0 | 2.52 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.08 Other | | 0.04436 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111265 -515.60265 -515.60265 -724.27011 -61.796816 -12.81694 -2098.1966 -515.60265 0 111300 -515.61538 -515.61538 -101.53997 34.848465 -352.69714 13.228753 -515.61538 0 111400 -515.61629 -515.61629 11.494724 36.549771 -2.4851538 0.41955418 -515.61629 0 111500 -515.6163 -515.6163 -1.9229928 -5.3481254 7.1779907 -7.5988437 -515.6163 0 111600 -515.6163 -515.6163 -0.10963699 0.18807073 0.067844473 -0.58482617 -515.6163 0 111672 -515.6163 -515.6163 -0.013318077 0.052724815 -0.12548174 0.032802696 -515.6163 0 Loop time of 0.954081 on 1 procs for 407 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.602650751 -515.616304857 -515.616304857 Force two-norm initial, final = 1.7365 0.000115869 Force max component initial, final = 1.66078 9.92694e-05 Final line search alpha, max atom move = 1 9.92694e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78284 | 0.78284 | 0.78284 | 0.0 | 82.05 Neigh | 0.037103 | 0.037103 | 0.037103 | 0.0 | 3.89 Comm | 0.029533 | 0.029533 | 0.029533 | 0.0 | 3.10 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.05 Other | | 0.1041 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 111672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111672 -515.74442 -515.74442 -722.81533 -141.08597 20.31144 -2047.6715 -515.74442 0 111700 -515.7566 -515.7566 -51.75989 -29.408413 9.9999175 -135.87117 -515.7566 0 111800 -515.75767 -515.75767 -8.6579924 -16.319197 -8.722725 -0.93205537 -515.75767 0 111900 -515.75769 -515.75769 7.9373857 3.9705088 17.061975 2.779673 -515.75769 0 112000 -515.75769 -515.75769 0.1891386 -0.17642065 0.49530524 0.24853123 -515.75769 0 112100 -515.75769 -515.75769 0.23422577 0.39671583 -0.040697748 0.34665923 -515.75769 0 112200 -515.75769 -515.75769 0.0066563527 -0.012997211 0.029056851 0.0039094184 -515.75769 0 112300 -515.75769 -515.75769 4.1595061e-05 -2.6180708e-05 0.00033918317 -0.00018821728 -515.75769 0 112304 -515.75769 -515.75769 0.00067844845 0.0013110271 0.00029441188 0.00042990635 -515.75769 0 Loop time of 0.872705 on 1 procs for 632 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.744420706 -515.757688082 -515.757688082 Force two-norm initial, final = 1.70107 1.13915e-06 Force max component initial, final = 1.61989 1.03645e-06 Final line search alpha, max atom move = 1 1.03645e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70929 | 0.70929 | 0.70929 | 0.0 | 81.28 Neigh | 0.076773 | 0.076773 | 0.076773 | 0.0 | 8.80 Comm | 0.021622 | 0.021622 | 0.021622 | 0.0 | 2.48 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.08 Other | | 0.06417 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 112304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112304 -515.88205 -515.88205 -665.27988 -218.11198 89.17399 -1866.9017 -515.88205 0 112400 -515.89312 -515.89312 -45.382987 -17.247335 -46.063102 -72.838524 -515.89312 0 112500 -515.89317 -515.89317 -15.234002 -14.290109 -14.482432 -16.929464 -515.89317 0 112600 -515.89318 -515.89318 -1.2895327 -0.60516955 -3.874147 0.61071834 -515.89318 0 112700 -515.89318 -515.89318 0.00035353361 0.032617374 0.096191953 -0.12774873 -515.89318 0 112800 -515.89318 -515.89318 0.10723969 0.27491452 0.10727642 -0.060471857 -515.89318 0 112848 -515.89318 -515.89318 -0.011613636 -0.0265685 -0.0045617241 -0.0037106827 -515.89318 0 Loop time of 0.619836 on 1 procs for 544 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 = -515.882045996 -515.893175803 -515.893175803 Force two-norm initial, final = 1.56131 3.35341e-05 Force max component initial, final = 1.47611 2.09953e-05 Final line search alpha, max atom move = 1 2.09953e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51197 | 0.51197 | 0.51197 | 0.0 | 82.60 Neigh | 0.03384 | 0.03384 | 0.03384 | 0.0 | 5.46 Comm | 0.018609 | 0.018609 | 0.018609 | 0.0 | 3.00 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.09 Other | | 0.05473 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112848 -516.00113 -516.00113 -542.91923 -288.16054 195.20529 -1535.8024 -516.00113 0 112900 -516.00839 -516.00839 3.1403467 -11.079104 -78.513259 99.013402 -516.00839 0 113000 -516.00868 -516.00868 -1.1301727 11.063626 -12.415428 -2.0387158 -516.00868 0 113100 -516.00868 -516.00868 0.58199777 3.261851 -0.59839426 -0.91746344 -516.00868 0 113200 -516.00868 -516.00868 -0.63880505 0.66972035 -0.75860094 -1.8275346 -516.00868 0 113300 -516.00868 -516.00868 0.025984628 -0.043419585 -0.077757443 0.19913091 -516.00868 0 113400 -516.00868 -516.00868 0.0036247199 0.0007454534 0.0047628758 0.0053658305 -516.00868 0 113500 -516.00868 -516.00868 0.00010837346 0.00011821992 9.0355898e-05 0.00011654458 -516.00868 0 113569 -516.00868 -516.00868 -5.0546255e-07 -1.0278553e-06 -7.9890322e-07 3.103709e-07 -516.00868 0 Loop time of 0.755881 on 1 procs for 721 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 = -516.001126918 -516.008683478 -516.008683478 Force two-norm initial, final = 1.30633 1.50151e-08 Force max component initial, final = 1.21377 4.37398e-09 Final line search alpha, max atom move = 1 4.37398e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62696 | 0.62696 | 0.62696 | 0.0 | 82.94 Neigh | 0.040914 | 0.040914 | 0.040914 | 0.0 | 5.41 Comm | 0.023158 | 0.023158 | 0.023158 | 0.0 | 3.06 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.11 Other | | 0.06387 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 113569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113569 -516.08769 -516.08769 -384.12551 -375.67606 305.0438 -1081.7443 -516.08769 0 113600 -516.09116 -516.09116 -16.933136 -35.114914 -25.848911 10.164418 -516.09116 0 113700 -516.09144 -516.09144 -5.4212184 -0.10066742 -2.0156924 -14.147295 -516.09144 0 113800 -516.09144 -516.09144 0.64082043 3.1489033 -0.2935662 -0.93287584 -516.09144 0 113900 -516.09144 -516.09144 0.35044032 -0.31792516 0.68501802 0.68422809 -516.09144 0 114000 -516.09144 -516.09144 -0.067605821 -0.48490532 0.066465444 0.21562241 -516.09144 0 114078 -516.09144 -516.09144 -0.00063678091 -0.0045177282 0.00062497186 0.0019824136 -516.09144 0 Loop time of 0.780231 on 1 procs for 509 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.087685536 -516.091439841 -516.091439841 Force two-norm initial, final = 0.978242 5.90274e-06 Force max component initial, final = 0.854622 3.5686e-06 Final line search alpha, max atom move = 1 3.5686e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64018 | 0.64018 | 0.64018 | 0.0 | 82.05 Neigh | 0.04217 | 0.04217 | 0.04217 | 0.0 | 5.40 Comm | 0.03194 | 0.03194 | 0.03194 | 0.0 | 4.09 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.07 Other | | 0.06529 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 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 : 114078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114078 -516.13295 -516.13295 -202.40432 -455.69077 403.9567 -555.47889 -516.13295 0 114100 -516.13382 -516.13382 15.878999 -75.05387 92.339569 30.351298 -516.13382 0 114200 -516.13398 -516.13398 -11.328936 -10.627971 -12.983686 -10.375152 -516.13398 0 114300 -516.13398 -516.13398 0.14402249 0.59337774 0.34697157 -0.50828183 -516.13398 0 114400 -516.13398 -516.13398 0.012684192 0.038964232 0.3268789 -0.32779055 -516.13398 0 114500 -516.13398 -516.13398 0.00029301608 -0.0012223687 0.00073614745 0.0013652695 -516.13398 0 114600 -516.13398 -516.13398 9.8549766e-05 0.00020596177 0.00024564113 -0.0001559536 -516.13398 0 114700 -516.13398 -516.13398 -2.9396433e-06 -4.1481434e-07 -7.7418303e-06 -6.6228517e-07 -516.13398 0 114789 -516.13398 -516.13398 3.0390485e-07 1.5596931e-07 2.5807841e-07 4.9766682e-07 -516.13398 0 Loop time of 0.760269 on 1 procs for 711 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.132948424 -516.133980202 -516.133980202 Force two-norm initial, final = 0.66733 4.65091e-10 Force max component initial, final = 0.438748 3.93109e-10 Final line search alpha, max atom move = 1 3.93109e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65522 | 0.65522 | 0.65522 | 0.0 | 86.18 Neigh | 0.025251 | 0.025251 | 0.025251 | 0.0 | 3.32 Comm | 0.020308 | 0.020308 | 0.020308 | 0.0 | 2.67 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.09 Other | | 0.05867 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 114789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114789 -516.13651 -516.13651 -21.183538 -503.14447 475.53963 -35.945777 -516.13651 0 114800 -516.13661 -516.13661 6.17319 2.1447469 10.558236 5.8165875 -516.13661 0 114900 -516.13661 -516.13661 -0.24797211 -0.30142972 -0.41280565 -0.029680966 -516.13661 0 115000 -516.13661 -516.13661 -0.11025276 -0.19736083 -0.099536147 -0.033861317 -516.13661 0 115100 -516.13661 -516.13661 -0.021978102 -0.023270895 0.0012971434 -0.043960554 -516.13661 0 115136 -516.13661 -516.13661 -0.011855323 -0.02105008 -0.010313657 -0.0042022326 -516.13661 0 Loop time of 0.757661 on 1 procs for 347 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.136514284 -516.136612728 -516.136612728 Force two-norm initial, final = 0.547565 2.08648e-05 Force max component initial, final = 0.397365 1.66285e-05 Final line search alpha, max atom move = 1 1.66285e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6701 | 0.6701 | 0.6701 | 0.0 | 88.44 Neigh | 0.0015428 | 0.0015428 | 0.0015428 | 0.0 | 0.20 Comm | 0.022315 | 0.022315 | 0.022315 | 0.0 | 2.95 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.05 Other | | 0.06321 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115136 -516.09648 -516.09648 188.6553 36.879827 0.41554404 528.67052 -516.09648 0 115200 -516.09731 -516.09731 -8.3302627 -7.8275964 15.240842 -32.404034 -516.09731 0 115300 -516.09733 -516.09733 -0.55752853 1.3968541 -0.91066343 -2.1587763 -516.09733 0 115400 -516.09733 -516.09733 -0.17515308 -0.41068968 -0.30371538 0.18894581 -516.09733 0 115500 -516.09733 -516.09733 -0.00053819879 0.01266336 -0.16252933 0.14825138 -516.09733 0 115600 -516.09733 -516.09733 0.0010620236 0.00080924136 0.0011450118 0.0012318175 -516.09733 0 115651 -516.09733 -516.09733 3.7447322e-05 6.8692453e-06 1.6130839e-05 8.9341883e-05 -516.09733 0 Loop time of 1.08371 on 1 procs for 515 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.096481947 -516.09732563 -516.09732563 Force two-norm initial, final = 0.441552 1.94756e-07 Force max component initial, final = 0.417519 7.05539e-08 Final line search alpha, max atom move = 1 7.05539e-08 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93398 | 0.93398 | 0.93398 | 0.0 | 86.18 Neigh | 0.063811 | 0.063811 | 0.063811 | 0.0 | 5.89 Comm | 0.019336 | 0.019336 | 0.019336 | 0.0 | 1.78 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.05 Other | | 0.06596 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 115651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115651 -516.05918 -516.05918 165.67259 -477.15977 471.36921 502.80834 -516.05918 0 115700 -516.06 -516.06 -12.282309 -24.040871 -8.0403588 -4.7656963 -516.06 0 115800 -516.06003 -516.06003 0.85380904 0.97384596 0.6945794 0.89300176 -516.06003 0 115900 -516.06003 -516.06003 0.47888983 1.2994485 0.19117381 -0.053952778 -516.06003 0 116000 -516.06003 -516.06003 0.15574863 0.15575034 0.096387845 0.21510771 -516.06003 0 116100 -516.06003 -516.06003 0.041467738 0.0077047518 0.044179647 0.072518814 -516.06003 0 116200 -516.06003 -516.06003 0.0092026025 0.011570437 -0.019755575 0.035792946 -516.06003 0 116227 -516.06003 -516.06003 -0.003988919 -0.0066146892 -0.0050151378 -0.00033692997 -516.06003 0 Loop time of 0.956119 on 1 procs for 576 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.059183428 -516.060034842 -516.060034842 Force two-norm initial, final = 0.675652 1.2097e-05 Force max component initial, final = 0.397137 5.22638e-06 Final line search alpha, max atom move = 1 5.22638e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79047 | 0.79047 | 0.79047 | 0.0 | 82.67 Neigh | 0.069428 | 0.069428 | 0.069428 | 0.0 | 7.26 Comm | 0.019736 | 0.019736 | 0.019736 | 0.0 | 2.06 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.08 Other | | 0.07561 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 116227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116227 -516.00206 -516.00206 272.89416 -424.55659 463.14815 780.09092 -516.00206 0 116300 -516.00389 -516.00389 -7.7572111 5.7427297 -3.9926862 -25.021677 -516.00389 0 116400 -516.00391 -516.00391 0.56799189 -0.35169195 0.13774661 1.917921 -516.00391 0 116500 -516.00391 -516.00391 1.6092433 0.82505974 1.7424848 2.2601854 -516.00391 0 116600 -516.00391 -516.00391 0.25103443 0.29604306 0.30605104 0.1510092 -516.00391 0 116700 -516.00391 -516.00391 -0.0071284459 -0.018459303 0.033649908 -0.036575942 -516.00391 0 116778 -516.00391 -516.00391 -0.00041732714 0.0239266 -0.0073108671 -0.017867715 -516.00391 0 Loop time of 0.693027 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 = -516.002055157 -516.003908914 -516.003908914 Force two-norm initial, final = 0.817633 2.49574e-05 Force max component initial, final = 0.616204 1.89073e-05 Final line search alpha, max atom move = 1 1.89073e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57852 | 0.57852 | 0.57852 | 0.0 | 83.48 Neigh | 0.03024 | 0.03024 | 0.03024 | 0.0 | 4.36 Comm | 0.020376 | 0.020376 | 0.020376 | 0.0 | 2.94 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.10 Other | | 0.06305 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 116778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116778 -515.93806 -515.93806 336.44794 -330.92991 425.68335 914.59038 -515.93806 0 116800 -515.94027 -515.94027 28.153977 47.029013 30.877201 6.5557161 -515.94027 0 116900 -515.9405 -515.9405 -2.8859272 -3.9864344 -0.94377021 -3.7275771 -515.9405 0 117000 -515.9405 -515.9405 1.0640558 1.2392713 0.76238981 1.1905063 -515.9405 0 117100 -515.9405 -515.9405 0.056768881 -0.17649914 0.25505733 0.091748462 -515.9405 0 117200 -515.9405 -515.9405 -0.0053783126 -0.0082388859 -0.002032575 -0.0058634768 -515.9405 0 117300 -515.9405 -515.9405 9.9708807e-07 1.34772e-05 1.1283648e-05 -2.1769584e-05 -515.9405 0 117400 -515.9405 -515.9405 2.4203471e-08 -1.2186608e-08 1.8974069e-08 6.5822952e-08 -515.9405 0 117436 -515.9405 -515.9405 -6.2877043e-08 -6.9600577e-08 -7.78674e-08 -4.1163152e-08 -515.9405 0 Loop time of 0.785395 on 1 procs for 658 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.938059114 -515.940497164 -515.940497164 Force two-norm initial, final = 0.871901 9.01247e-11 Force max component initial, final = 0.722561 6.15241e-11 Final line search alpha, max atom move = 1 6.15241e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66131 | 0.66131 | 0.66131 | 0.0 | 84.20 Neigh | 0.01925 | 0.01925 | 0.01925 | 0.0 | 2.45 Comm | 0.022171 | 0.022171 | 0.022171 | 0.0 | 2.82 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.10 Other | | 0.08171 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 117436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117436 -515.877 -515.877 364.70455 -204.66981 369.72452 929.05895 -515.877 0 117500 -515.8794 -515.8794 0.87534882 20.95525 -11.747697 -6.5815063 -515.8794 0 117600 -515.87945 -515.87945 1.3145385 0.13881972 1.3742928 2.4305031 -515.87945 0 117700 -515.87945 -515.87945 0.9002473 1.8772509 0.13442328 0.68906772 -515.87945 0 117800 -515.87945 -515.87945 -1.6303649 -1.5509871 -3.3119621 -0.02814542 -515.87945 0 117900 -515.87945 -515.87945 -0.013990029 0.15425528 -0.17757995 -0.018645418 -515.87945 0 117993 -515.87945 -515.87945 -0.09211492 -0.10050223 -0.085122688 -0.090719844 -515.87945 0 Loop time of 0.775797 on 1 procs for 557 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.87700485 -515.879445665 -515.879445665 Force two-norm initial, final = 0.840606 0.000150884 Force max component initial, final = 0.734138 7.94424e-05 Final line search alpha, max atom move = 1 7.94424e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63426 | 0.63426 | 0.63426 | 0.0 | 81.76 Neigh | 0.045 | 0.045 | 0.045 | 0.0 | 5.80 Comm | 0.022372 | 0.022372 | 0.022372 | 0.0 | 2.88 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.09 Other | | 0.07339 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 117993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117993 -515.82601 -515.82601 369.66652 -51.545361 304.53872 856.00619 -515.82601 0 118000 -515.82739 -515.82739 90.284169 296.13464 -228.20829 202.92615 -515.82739 0 118100 -515.82802 -515.82802 17.403678 11.438843 17.921126 22.851064 -515.82802 0 118200 -515.82803 -515.82803 -0.4656934 -1.4378744 0.47404873 -0.43325456 -515.82803 0 118300 -515.82803 -515.82803 -0.025601175 0.38999391 0.35166049 -0.81845793 -515.82803 0 118400 -515.82803 -515.82803 -0.12313534 -0.061068699 -0.13581416 -0.17252317 -515.82803 0 118500 -515.82803 -515.82803 -0.0011025294 -0.0014314041 0.0016077154 -0.0034838996 -515.82803 0 118600 -515.82803 -515.82803 -0.00029606687 -0.00039453763 -0.00070733971 0.00021367673 -515.82803 0 118680 -515.82803 -515.82803 5.7878444e-06 3.1460605e-06 1.8234835e-05 -4.0173622e-06 -515.82803 0 Loop time of 0.952451 on 1 procs for 687 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.826014095 -515.828030996 -515.828030996 Force two-norm initial, final = 0.749965 3.0382e-08 Force max component initial, final = 0.676561 1.44153e-08 Final line search alpha, max atom move = 1 1.44153e-08 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79983 | 0.79983 | 0.79983 | 0.0 | 83.98 Neigh | 0.049679 | 0.049679 | 0.049679 | 0.0 | 5.22 Comm | 0.025322 | 0.025322 | 0.025322 | 0.0 | 2.66 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.09 Other | | 0.07655 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 118680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118680 -515.78877 -515.78877 280.76423 -53.204767 214.97635 680.52109 -515.78877 0 118700 -515.78982 -515.78982 1.7082181 -0.91808411 -1.4957472 7.5384856 -515.78982 0 118800 -515.78998 -515.78998 -4.661532 -5.8768029 0.069511846 -8.1773049 -515.78998 0 118900 -515.78999 -515.78999 0.24778798 0.06472893 0.38437026 0.29426474 -515.78999 0 119000 -515.78999 -515.78999 0.02371171 -0.09640255 0.032813598 0.13472408 -515.78999 0 119065 -515.78999 -515.78999 0.023508133 0.044155853 -0.0020033459 0.028371892 -515.78999 0 Loop time of 0.473512 on 1 procs for 385 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 = -515.788769397 -515.789985128 -515.789985128 Force two-norm initial, final = 0.588197 4.23023e-05 Force max component initial, final = 0.537986 3.49145e-05 Final line search alpha, max atom move = 1 3.49145e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3881 | 0.3881 | 0.3881 | 0.0 | 81.96 Neigh | 0.029404 | 0.029404 | 0.029404 | 0.0 | 6.21 Comm | 0.014149 | 0.014149 | 0.014149 | 0.0 | 2.99 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.10 Other | | 0.0413 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119065 -515.76524 -515.76524 188.20976 -47.57326 134.58716 477.61537 -515.76524 0 119100 -515.76575 -515.76575 -1.0287562 -9.2934541 12.717721 -6.510536 -515.76575 0 119200 -515.76579 -515.76579 -3.8471894 -0.4266102 -6.2342297 -4.8807283 -515.76579 0 119300 -515.76579 -515.76579 -0.32720684 -0.51073719 -0.34532518 -0.12555814 -515.76579 0 119400 -515.76579 -515.76579 -0.11244946 -0.13474704 0.053903612 -0.25650497 -515.76579 0 119500 -515.76579 -515.76579 0.020919445 0.024181725 0.017896025 0.020680584 -515.76579 0 119593 -515.76579 -515.76579 -4.8594167e-05 -2.5886182e-05 4.9124831e-05 -0.00016902115 -515.76579 0 Loop time of 0.647733 on 1 procs for 528 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 = -515.765244025 -515.765789021 -515.765789021 Force two-norm initial, final = 0.407379 3.17966e-07 Force max component initial, final = 0.377645 1.3364e-07 Final line search alpha, max atom move = 1 1.3364e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53738 | 0.53738 | 0.53738 | 0.0 | 82.96 Neigh | 0.032972 | 0.032972 | 0.032972 | 0.0 | 5.09 Comm | 0.019182 | 0.019182 | 0.019182 | 0.0 | 2.96 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.10 Other | | 0.05747 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 119593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119593 -515.75419 -515.75419 93.699737 -40.673702 58.028024 263.74489 -515.75419 0 119600 -515.75426 -515.75426 -7.2013017 -50.528358 41.391211 -12.466758 -515.75426 0 119700 -515.75432 -515.75432 4.5554699 3.0740279 0.4541318 10.13825 -515.75432 0 119800 -515.75432 -515.75432 -0.01884651 -3.4710886 5.1518066 -1.7372575 -515.75432 0 119900 -515.75432 -515.75432 -0.18581968 -0.22919507 -0.18199655 -0.14626743 -515.75432 0 120000 -515.75432 -515.75432 -0.00067389541 -0.0022986632 0.0019069317 -0.0016299547 -515.75432 0 120100 -515.75432 -515.75432 -2.1598956e-07 -1.900734e-07 -2.4810845e-07 -2.0978683e-07 -515.75432 0 120139 -515.75432 -515.75432 2.3622924e-08 2.8801993e-08 1.6415652e-08 2.5651125e-08 -515.75432 0 Loop time of 0.629381 on 1 procs for 546 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.754188896 -515.754316646 -515.754316646 Force two-norm initial, final = 0.220229 5.27763e-11 Force max component initial, final = 0.208565 2.27779e-11 Final line search alpha, max atom move = 1 2.27779e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54469 | 0.54469 | 0.54469 | 0.0 | 86.54 Neigh | 0.0074337 | 0.0074337 | 0.0074337 | 0.0 | 1.18 Comm | 0.017603 | 0.017603 | 0.017603 | 0.0 | 2.80 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.10 Other | | 0.05888 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 120139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120139 -515.7556 -515.7556 36.692733 48.571686 -10.689721 72.196235 -515.7556 0 120200 -515.75561 -515.75561 -0.25019359 -1.2399501 1.0307553 -0.54138603 -515.75561 0 120300 -515.75561 -515.75561 -0.61978421 -0.94976225 0.37629006 -1.2858804 -515.75561 0 120400 -515.75561 -515.75561 0.1234506 -0.12665579 0.20457626 0.29243133 -515.75561 0 120500 -515.75561 -515.75561 0.0059538728 -0.033718934 -0.0638109 0.11539145 -515.75561 0 120600 -515.75561 -515.75561 2.3861849e-05 0.00025047595 -0.0010351288 0.00085623844 -515.75561 0 120700 -515.75561 -515.75561 1.3826093e-09 8.5474537e-07 -3.4658848e-06 2.6152873e-06 -515.75561 0 120800 -515.75561 -515.75561 6.4938813e-09 -6.041796e-09 2.6784954e-08 -1.2615144e-09 -515.75561 0 120805 -515.75561 -515.75561 4.4029782e-09 1.8471194e-09 6.2076665e-09 5.1541489e-09 -515.75561 0 Loop time of 0.78442 on 1 procs for 666 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 = -515.755601981 -515.755612562 -515.755612562 Force two-norm initial, final = 0.0712797 7.47552e-12 Force max component initial, final = 0.0570949 4.90938e-12 Final line search alpha, max atom move = 1 4.90938e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68587 | 0.68587 | 0.68587 | 0.0 | 87.44 Neigh | 0.0031557 | 0.0031557 | 0.0031557 | 0.0 | 0.40 Comm | 0.021382 | 0.021382 | 0.021382 | 0.0 | 2.73 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.11 Other | | 0.07304 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120805 -515.76921 -515.76921 -36.219494 91.446605 -79.8359 -120.26919 -515.76921 0 120900 -515.76937 -515.76937 -0.23813354 0.10025042 0.40044008 -1.2150911 -515.76937 0 121000 -515.76937 -515.76937 -0.019354193 0.92810494 -0.32885974 -0.65730777 -515.76937 0 121017 -515.76937 -515.76937 -0.077665961 -0.075172119 0.016866608 -0.17469237 -515.76937 0 Loop time of 0.294513 on 1 procs for 212 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.769210148 -515.769368108 -515.769368108 Force two-norm initial, final = 0.151506 0.000183239 Force max component initial, final = 0.0951144 0.000138156 Final line search alpha, max atom move = 1 0.000138156 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25314 | 0.25314 | 0.25314 | 0.0 | 85.95 Neigh | 0.012035 | 0.012035 | 0.012035 | 0.0 | 4.09 Comm | 0.0074248 | 0.0074248 | 0.0074248 | 0.0 | 2.52 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.08 Other | | 0.02164 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 121017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121017 -515.79605 -515.79605 -151.89293 61.422592 -163.71195 -353.38942 -515.79605 0 121100 -515.79669 -515.79669 8.15042 -3.5248971 15.08557 12.890588 -515.79669 0 121200 -515.7967 -515.7967 -0.68006502 -0.70947679 -1.0351692 -0.29554912 -515.7967 0 121300 -515.7967 -515.7967 0.60079537 0.057662769 0.90676604 0.83795731 -515.7967 0 121400 -515.7967 -515.7967 -0.020726567 -0.034751336 -0.029056068 0.0016277015 -515.7967 0 121500 -515.7967 -515.7967 -3.3896198e-05 4.4921486e-05 -0.00012720956 -1.9400516e-05 -515.7967 0 121600 -515.7967 -515.7967 -2.0921431e-06 5.1999531e-07 8.7515041e-08 -6.8839396e-06 -515.7967 0 121700 -515.7967 -515.7967 -3.248254e-07 -8.5923535e-08 -3.3357973e-07 -5.5497294e-07 -515.7967 0 121732 -515.7967 -515.7967 1.9940755e-08 4.5430958e-08 -4.9079841e-08 6.3471146e-08 -515.7967 0 Loop time of 0.955147 on 1 procs for 715 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.796054389 -515.796701031 -515.796701031 Force two-norm initial, final = 0.33606 7.37323e-11 Force max component initial, final = 0.279467 5.01944e-11 Final line search alpha, max atom move = 1 5.01944e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80308 | 0.80308 | 0.80308 | 0.0 | 84.08 Neigh | 0.056832 | 0.056832 | 0.056832 | 0.0 | 5.95 Comm | 0.023068 | 0.023068 | 0.023068 | 0.0 | 2.42 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.08 Other | | 0.07121 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 121732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121732 -515.83602 -515.83602 -230.54176 42.859621 -237.92202 -496.56288 -515.83602 0 121800 -515.83725 -515.83725 -3.8651202 -4.8338847 -5.7250527 -1.0364232 -515.83725 0 121900 -515.83727 -515.83727 -0.035118346 -0.038908136 0.051175747 -0.11762265 -515.83727 0 122000 -515.83727 -515.83727 -0.13115165 -0.16889707 -0.025486515 -0.19907136 -515.83727 0 122100 -515.83727 -515.83727 -0.00082467517 -0.005698196 -0.00075620354 0.0039803741 -515.83727 0 122200 -515.83727 -515.83727 -0.00097610601 -0.0016269104 -0.0014657381 0.00016433046 -515.83727 0 122300 -515.83727 -515.83727 -2.7701028e-08 3.0085854e-08 6.6586094e-08 -1.7977503e-07 -515.83727 0 122318 -515.83727 -515.83727 -7.8151206e-08 7.812558e-08 -5.1060346e-07 1.9802426e-07 -515.83727 0 Loop time of 1.18405 on 1 procs for 586 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.836024378 -515.837268983 -515.837268983 Force two-norm initial, final = 0.46901 5.0033e-10 Force max component initial, final = 0.392646 4.0369e-10 Final line search alpha, max atom move = 1 4.0369e-10 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0352 | 1.0352 | 1.0352 | 0.0 | 87.43 Neigh | 0.028437 | 0.028437 | 0.028437 | 0.0 | 2.40 Comm | 0.030441 | 0.030441 | 0.030441 | 0.0 | 2.57 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.05 Other | | 0.08915 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122318 -515.88694 -515.88694 -218.2922 178.45765 -288.54982 -544.78443 -515.88694 0 122400 -515.88849 -515.88849 -37.699144 -36.379988 -43.991282 -32.726163 -515.88849 0 122500 -515.88852 -515.88852 -0.35560895 0.27455811 -0.62120985 -0.72017511 -515.88852 0 122600 -515.88852 -515.88852 -1.0167011 -0.85843819 -0.3261676 -1.8654975 -515.88852 0 122700 -515.88852 -515.88852 0.6621579 1.0223416 0.85319892 0.11093318 -515.88852 0 122800 -515.88852 -515.88852 0.0099788544 0.011381978 0.0052329093 0.013321676 -515.88852 0 122804 -515.88852 -515.88852 -0.0020367238 0.0021497173 -0.0020986336 -0.006161255 -515.88852 0 Loop time of 0.922138 on 1 procs for 486 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.886944413 -515.888520629 -515.888520629 Force two-norm initial, final = 0.542696 1.88543e-05 Force max component initial, final = 0.4307 4.87114e-06 Final line search alpha, max atom move = 1 4.87114e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68933 | 0.68933 | 0.68933 | 0.0 | 74.75 Neigh | 0.13398 | 0.13398 | 0.13398 | 0.0 | 14.53 Comm | 0.017756 | 0.017756 | 0.017756 | 0.0 | 1.93 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.05 Other | | 0.08046 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 138 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 : 122804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122804 -515.94239 -515.94239 -206.22484 296.21185 -338.022 -576.86438 -515.94239 0 122900 -515.94404 -515.94404 -7.1211821 -13.154706 17.799535 -26.008376 -515.94404 0 123000 -515.94405 -515.94405 -0.52503719 -2.7617087 -0.76905905 1.9556562 -515.94405 0 123100 -515.94405 -515.94405 -0.10880043 -1.1076341 0.79321954 -0.011986753 -515.94405 0 123200 -515.94405 -515.94405 -0.63080376 -0.71352773 -0.38387506 -0.7950085 -515.94405 0 123300 -515.94405 -515.94405 0.0090798032 0.022151897 -0.010421949 0.015509462 -515.94405 0 123328 -515.94405 -515.94405 0.033334239 0.0014492225 0.0032552508 0.095298245 -515.94405 0 Loop time of 0.530338 on 1 procs for 524 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 = -515.942392322 -515.944047684 -515.944047684 Force two-norm initial, final = 0.610848 7.59645e-05 Force max component initial, final = 0.455984 7.53325e-05 Final line search alpha, max atom move = 1 7.53325e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44955 | 0.44955 | 0.44955 | 0.0 | 84.77 Neigh | 0.020151 | 0.020151 | 0.020151 | 0.0 | 3.80 Comm | 0.014845 | 0.014845 | 0.014845 | 0.0 | 2.80 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.10 Other | | 0.04519 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 123328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123328 -515.99352 -515.99352 -194.63671 371.77369 -383.42207 -572.26176 -515.99352 0 123400 -515.99496 -515.99496 18.623149 -15.339942 24.691785 46.517603 -515.99496 0 123500 -515.99499 -515.99499 -1.4882173 -1.015965 -1.7043263 -1.7443604 -515.99499 0 123600 -515.99499 -515.99499 -0.050364128 -0.032379678 -0.1097559 -0.0089568084 -515.99499 0 123700 -515.995 -515.995 -0.4165361 -0.79361207 -0.45720847 0.0012122434 -515.995 0 123800 -515.995 -515.995 -0.013595681 -0.014523553 -0.011883458 -0.014380031 -515.995 0 123855 -515.995 -515.995 -0.00095417177 -0.0014166467 -0.00037497886 -0.0010708898 -515.995 0 Loop time of 0.523993 on 1 procs for 527 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 = -515.993523159 -515.994995015 -515.994995015 Force two-norm initial, final = 0.644273 1.45276e-06 Force max component initial, final = 0.452278 1.11923e-06 Final line search alpha, max atom move = 1 1.11923e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43279 | 0.43279 | 0.43279 | 0.0 | 82.59 Neigh | 0.033569 | 0.033569 | 0.033569 | 0.0 | 6.41 Comm | 0.015474 | 0.015474 | 0.015474 | 0.0 | 2.95 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.09 Other | | 0.0416 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123855 -516.03034 -516.03034 -137.03491 417.98857 -403.80953 -425.28376 -516.03034 0 123900 -516.03113 -516.03113 -79.233746 -56.806279 -106.67912 -74.215841 -516.03113 0 124000 -516.03118 -516.03118 -0.51919336 -0.3074643 -0.37155281 -0.87856297 -516.03118 0 124100 -516.03118 -516.03118 -0.39026884 -0.39594474 -0.38935517 -0.38550661 -516.03118 0 124200 -516.03118 -516.03118 0.02062033 0.038426937 0.012649527 0.010784525 -516.03118 0 124257 -516.03118 -516.03118 -1.9214505e-05 -4.225917e-05 -0.00021704222 0.00020165787 -516.03118 0 Loop time of 0.89361 on 1 procs for 402 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.030344147 -516.031177562 -516.031177562 Force two-norm initial, final = 0.58339 3.51169e-07 Force max component initial, final = 0.336069 1.71523e-07 Final line search alpha, max atom move = 1 1.71523e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76018 | 0.76018 | 0.76018 | 0.0 | 85.07 Neigh | 0.043705 | 0.043705 | 0.043705 | 0.0 | 4.89 Comm | 0.012857 | 0.012857 | 0.012857 | 0.0 | 1.44 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.05 Other | | 0.07633 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 124257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124257 -516.04341 -516.04341 -31.530637 440.41912 -398.9997 -136.01133 -516.04341 0 124300 -516.04355 -516.04355 3.4910795 3.605441 3.6665459 3.2012517 -516.04355 0 124400 -516.04356 -516.04356 -0.079418802 0.25260848 -0.17371712 -0.31714776 -516.04356 0 124500 -516.04356 -516.04356 -0.00056880123 -0.0025884512 0.0053995741 -0.0045175266 -516.04356 0 124600 -516.04356 -516.04356 -0.00034528954 -0.00033797859 -0.00030885049 -0.00038903955 -516.04356 0 124700 -516.04356 -516.04356 -2.1349912e-08 -8.9165545e-08 1.5173725e-07 -1.2662144e-07 -516.04356 0 124771 -516.04356 -516.04356 1.2541204e-08 5.1704336e-10 1.2994992e-08 2.4111578e-08 -516.04356 0 Loop time of 0.678434 on 1 procs for 514 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.043411332 -516.043557121 -516.043557121 Force two-norm initial, final = 0.483335 2.84416e-11 Force max component initial, final = 0.347992 1.9052e-11 Final line search alpha, max atom move = 1 1.9052e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5786 | 0.5786 | 0.5786 | 0.0 | 85.29 Neigh | 0.039262 | 0.039262 | 0.039262 | 0.0 | 5.79 Comm | 0.014638 | 0.014638 | 0.014638 | 0.0 | 2.16 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.08 Other | | 0.04529 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 124771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124771 -516.02278 -516.02278 79.87592 398.76559 -367.29813 208.16029 -516.02278 0 124800 -516.02305 -516.02305 -4.5869998 -5.0869682 -33.513354 24.839323 -516.02305 0 124900 -516.02306 -516.02306 -0.31867583 0.3735088 -0.6840843 -0.64545198 -516.02306 0 125000 -516.02306 -516.02306 0.0010141885 0.0016839536 0.0021912913 -0.0008326795 -516.02306 0 125079 -516.02306 -516.02306 0.00034195867 1.4813845e-05 0.001464674 -0.00045361185 -516.02306 0 Loop time of 0.295785 on 1 procs for 308 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.022783402 -516.023064706 -516.023064706 Force two-norm initial, final = 0.465399 7.48205e-06 Force max component initial, final = 0.315071 1.77451e-06 Final line search alpha, max atom move = 1 1.77451e-06 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25058 | 0.25058 | 0.25058 | 0.0 | 84.72 Neigh | 0.012438 | 0.012438 | 0.012438 | 0.0 | 4.21 Comm | 0.0083997 | 0.0083997 | 0.0083997 | 0.0 | 2.84 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.10 Other | | 0.02403 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125079 -515.96366 -515.96366 189.99468 311.35584 -319.00953 577.63773 -515.96366 0 125100 -515.96521 -515.96521 18.571982 16.307923 22.424008 16.984016 -515.96521 0 125200 -515.96539 -515.96539 3.3960238 26.589389 6.9125345 -23.313852 -515.96539 0 125300 -515.96539 -515.96539 0.55817251 0.37842866 2.3242782 -1.0281893 -515.96539 0 125400 -515.96539 -515.96539 -0.020641062 -0.042021142 -0.048550357 0.028648314 -515.96539 0 125500 -515.96539 -515.96539 -0.0049529109 -0.0073629058 -0.0020588733 -0.0054369537 -515.96539 0 125522 -515.96539 -515.96539 -3.8343469e-05 -4.1490323e-05 -5.0389999e-05 -2.3150086e-05 -515.96539 0 Loop time of 0.502499 on 1 procs for 443 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.963661182 -515.965389069 -515.965389069 Force two-norm initial, final = 0.613809 7.04943e-08 Force max component initial, final = 0.456425 3.98278e-08 Final line search alpha, max atom move = 1 3.98278e-08 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42277 | 0.42277 | 0.42277 | 0.0 | 84.13 Neigh | 0.023467 | 0.023467 | 0.023467 | 0.0 | 4.67 Comm | 0.013877 | 0.013877 | 0.013877 | 0.0 | 2.76 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.09 Other | | 0.04184 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 125522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125522 -515.86961 -515.86961 379.4963 245.17797 -228.91059 1122.2215 -515.86961 0 125600 -515.87454 -515.87454 20.365955 24.160955 -10.122998 47.059909 -515.87454 0 125700 -515.8746 -515.8746 -1.529312 1.2823829 2.4107887 -8.2811077 -515.8746 0 125800 -515.8746 -515.8746 -1.37846 -2.605368 -0.35548054 -1.1745316 -515.8746 0 125900 -515.8746 -515.8746 0.097346839 -0.23262524 0.21163464 0.31303112 -515.8746 0 126000 -515.8746 -515.8746 -0.040795424 -0.047085319 -0.047097303 -0.028203649 -515.8746 0 126100 -515.8746 -515.8746 0.00039758466 0.00024430966 0.00056042722 0.0003880171 -515.8746 0 126200 -515.8746 -515.8746 1.4077685e-08 4.6062098e-07 8.8907397e-07 -1.3074619e-06 -515.8746 0 126300 -515.8746 -515.8746 -3.6220302e-07 -1.298616e-06 -7.7815402e-07 9.90161e-07 -515.8746 0 126400 -515.8746 -515.8746 -7.2769014e-09 -6.2956687e-09 -3.141416e-09 -1.239362e-08 -515.8746 0 126405 -515.8746 -515.8746 5.7292766e-09 -3.3688505e-09 8.0564959e-09 1.2500184e-08 -515.8746 0 Loop time of 1.38976 on 1 procs for 883 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.869606643 -515.874604374 -515.874604374 Force two-norm initial, final = 0.989947 1.50301e-11 Force max component initial, final = 0.886857 9.87742e-12 Final line search alpha, max atom move = 1 9.87742e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1332 | 1.1332 | 1.1332 | 0.0 | 81.54 Neigh | 0.052239 | 0.052239 | 0.052239 | 0.0 | 3.76 Comm | 0.039589 | 0.039589 | 0.039589 | 0.0 | 2.85 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.07 Other | | 0.1636 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 126405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126405 -515.7518 -515.7518 544.83639 175.87324 -125.66088 1584.2968 -515.7518 0 126500 -515.7606 -515.7606 19.39778 24.257363 10.358357 23.577621 -515.7606 0 126600 -515.76068 -515.76068 -6.303548 -6.9413013 -3.0950473 -8.8742953 -515.76068 0 126700 -515.76068 -515.76068 0.19218192 0.39391471 -0.65713057 0.83976163 -515.76068 0 126800 -515.76068 -515.76068 0.31615777 -0.30588118 1.1313174 0.12303707 -515.76068 0 126900 -515.76068 -515.76068 0.19480251 0.16533063 0.29606677 0.12301014 -515.76068 0 127000 -515.76068 -515.76068 0.1886288 0.14776456 0.42978114 -0.011659307 -515.76068 0 127100 -515.76068 -515.76068 0.066710484 0.068350399 0.10814145 0.023639602 -515.76068 0 127200 -515.76068 -515.76068 -0.005753865 0.016567859 -0.044191236 0.010361782 -515.76068 0 127224 -515.76068 -515.76068 -0.00028932305 -0.0009478418 0.0023662842 -0.0022864115 -515.76068 0 Loop time of 0.950752 on 1 procs for 819 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 = -515.751800441 -515.760677872 -515.760677872 Force two-norm initial, final = 1.34618 5.07954e-06 Force max component initial, final = 1.25237 1.87133e-06 Final line search alpha, max atom move = 1 1.87133e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78467 | 0.78467 | 0.78467 | 0.0 | 82.53 Neigh | 0.057367 | 0.057367 | 0.057367 | 0.0 | 6.03 Comm | 0.028135 | 0.028135 | 0.028135 | 0.0 | 2.96 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.09 Other | | 0.07954 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 117 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 : 127224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127224 -515.6245 -515.6245 629.99064 75.283833 -56.144795 1870.8329 -515.6245 0 127300 -515.63577 -515.63577 -16.53421 -45.503612 -13.50383 9.4048127 -515.63577 0 127400 -515.63585 -515.63585 10.213379 5.003757 15.368006 10.268373 -515.63585 0 127500 -515.63585 -515.63585 1.4376562 2.357873 1.6356856 0.31941 -515.63585 0 127600 -515.63585 -515.63585 0.23390754 0.19183563 0.20398243 0.30590455 -515.63585 0 127700 -515.63585 -515.63585 0.0091474333 0.0071222029 0.022402022 -0.0020819253 -515.63585 0 127800 -515.63585 -515.63585 0.000585358 0.0014403403 -0.002514305 0.0028300387 -515.63585 0 127900 -515.63585 -515.63585 0.00072146592 0.0035925507 -0.0008043349 -0.00062381805 -515.63585 0 128000 -515.63585 -515.63585 1.8997383e-06 9.5993215e-08 3.626074e-06 1.9771477e-06 -515.63585 0 128073 -515.63585 -515.63585 -4.0405907e-09 -3.2130294e-09 -2.2156711e-09 -6.6930718e-09 -515.63585 0 Loop time of 1.06331 on 1 procs for 849 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.62449657 -515.635850522 -515.635850522 Force two-norm initial, final = 1.57199 1.45133e-11 Force max component initial, final = 1.47947 5.29223e-12 Final line search alpha, max atom move = 1 5.29223e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89843 | 0.89843 | 0.89843 | 0.0 | 84.49 Neigh | 0.040771 | 0.040771 | 0.040771 | 0.0 | 3.83 Comm | 0.039963 | 0.039963 | 0.039963 | 0.0 | 3.76 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.09 Other | | 0.08309 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 128073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128073 -515.49657 -515.49657 630.13138 -23.92454 -28.499106 1942.8178 -515.49657 0 128100 -515.5074 -515.5074 -140.55445 -241.06687 -327.03284 146.43636 -515.5074 0 128200 -515.5084 -515.5084 0.60914789 2.4238413 3.0202712 -3.6166688 -515.5084 0 128300 -515.50841 -515.50841 0.15434576 -0.37109417 1.1803659 -0.34623441 -515.50841 0 128400 -515.50841 -515.50841 -0.10986602 -0.60089309 -0.48086049 0.75215552 -515.50841 0 128500 -515.50841 -515.50841 0.0075693978 0.00037389285 0.024602833 -0.0022685328 -515.50841 0 128573 -515.50841 -515.50841 -0.023573077 -0.022780714 -0.031991842 -0.015946677 -515.50841 0 Loop time of 0.566851 on 1 procs for 500 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 = -515.496569973 -515.508411592 -515.508411592 Force two-norm initial, final = 1.63015 3.4695e-05 Force max component initial, final = 1.53708 2.53214e-05 Final line search alpha, max atom move = 1 2.53214e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46408 | 0.46408 | 0.46408 | 0.0 | 81.87 Neigh | 0.038799 | 0.038799 | 0.038799 | 0.0 | 6.84 Comm | 0.016774 | 0.016774 | 0.016774 | 0.0 | 2.96 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.09 Other | | 0.04657 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 128573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128573 -515.37516 -515.37516 649.68125 -36.858935 32.299798 1953.6029 -515.37516 0 128600 -515.38568 -515.38568 67.574873 -9.0598594 -218.71631 430.50079 -515.38568 0 128700 -515.38681 -515.38681 -1.4569985 -0.44192173 -1.5121653 -2.4169086 -515.38681 0 128800 -515.38682 -515.38682 -0.28851214 -0.63018194 0.13256488 -0.36791936 -515.38682 0 128900 -515.38682 -515.38682 -0.26667167 -0.17519255 -0.08838308 -0.53643939 -515.38682 0 129000 -515.38682 -515.38682 0.096910972 -0.44595346 -0.47854949 1.2152359 -515.38682 0 129100 -515.38682 -515.38682 0.11135332 0.11585462 0.18665719 0.031548135 -515.38682 0 129200 -515.38682 -515.38682 0.024154381 0.047344597 0.014945856 0.01017269 -515.38682 0 129300 -515.38682 -515.38682 0.00034293588 0.0021234876 0.018307834 -0.019402514 -515.38682 0 129400 -515.38682 -515.38682 5.3031804e-05 1.0632714e-05 1.9812494e-05 0.0001286502 -515.38682 0 129453 -515.38682 -515.38682 -4.1466785e-06 9.827537e-07 -9.4986978e-06 -3.9240914e-06 -515.38682 0 Loop time of 0.965453 on 1 procs for 880 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 = -515.37516331 -515.386819055 -515.386819055 Force two-norm initial, final = 1.63635 8.58024e-09 Force max component initial, final = 1.54631 7.52166e-09 Final line search alpha, max atom move = 1 7.52166e-09 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81559 | 0.81559 | 0.81559 | 0.0 | 84.48 Neigh | 0.039119 | 0.039119 | 0.039119 | 0.0 | 4.05 Comm | 0.027644 | 0.027644 | 0.027644 | 0.0 | 2.86 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.10 Other | | 0.08197 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 129453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129453 -515.26608 -515.26608 577.17466 -127.55665 37.97106 1821.1096 -515.26608 0 129500 -515.27566 -515.27566 -38.250736 -38.089492 -42.826879 -33.835837 -515.27566 0 129600 -515.27603 -515.27603 -3.3691121 -0.75174539 -3.5987369 -5.7568541 -515.27603 0 129700 -515.27603 -515.27603 1.1002047 -0.25191514 2.375069 1.1774603 -515.27603 0 129800 -515.27603 -515.27603 0.47985144 1.2413556 -0.24654989 0.44474858 -515.27603 0 129900 -515.27603 -515.27603 0.094626868 0.074567507 0.12097426 0.088338841 -515.27603 0 130000 -515.27604 -515.27604 0.54900314 1.1783029 0.19231685 0.2763897 -515.27604 0 130100 -515.27604 -515.27604 0.16992793 0.28256237 0.10246869 0.12475273 -515.27604 0 130200 -515.27604 -515.27604 0.0086949285 0.018397952 -0.01091296 0.018599793 -515.27604 0 130300 -515.27604 -515.27604 0.00015567444 0.00073345008 -0.00012385392 -0.00014257283 -515.27604 0 130349 -515.27604 -515.27604 -4.7741945e-05 0.0001519515 -0.00012750834 -0.00016766899 -515.27604 0 Loop time of 1.02074 on 1 procs for 896 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.266077127 -515.27603504 -515.27603504 Force two-norm initial, final = 1.52675 2.07721e-07 Force max component initial, final = 1.44214 1.32766e-07 Final line search alpha, max atom move = 1 1.32766e-07 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86268 | 0.86268 | 0.86268 | 0.0 | 84.52 Neigh | 0.042881 | 0.042881 | 0.042881 | 0.0 | 4.20 Comm | 0.028613 | 0.028613 | 0.028613 | 0.0 | 2.80 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.09 Other | | 0.08541 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 91 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130349 -515.16931 -515.16931 509.79139 -142.20191 29.587618 1641.9885 -515.16931 0 130400 -515.17696 -515.17696 -1.2341088 4.1603655 -58.031675 50.168983 -515.17696 0 130500 -515.17731 -515.17731 3.1226231 0.24770607 5.0076471 4.1125162 -515.17731 0 130600 -515.17732 -515.17732 3.9607864 1.5780961 5.2531301 5.0511328 -515.17732 0 130700 -515.17732 -515.17732 -0.32428877 -0.13567047 -0.26490508 -0.57229075 -515.17732 0 130800 -515.17732 -515.17732 -0.15014909 0.59173409 -0.49096918 -0.55121218 -515.17732 0 130900 -515.17732 -515.17732 -0.0174174 0.025322654 -0.0012349669 -0.076339888 -515.17732 0 131000 -515.17732 -515.17732 -0.0246879 -0.023392265 -0.037807945 -0.012863488 -515.17732 0 131100 -515.17732 -515.17732 -1.7470625e-06 -1.3968903e-05 3.4378802e-06 5.2898358e-06 -515.17732 0 131172 -515.17732 -515.17732 -6.5456414e-08 1.3074506e-06 1.7253839e-06 -3.2292037e-06 -515.17732 0 Loop time of 1.20213 on 1 procs for 823 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.169312456 -515.177317608 -515.177317608 Force two-norm initial, final = 1.37689 3.30972e-09 Force max component initial, final = 1.30086 2.55813e-09 Final line search alpha, max atom move = 1 2.55813e-09 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0079 | 1.0079 | 1.0079 | 0.0 | 83.84 Neigh | 0.043808 | 0.043808 | 0.043808 | 0.0 | 3.64 Comm | 0.026671 | 0.026671 | 0.026671 | 0.0 | 2.22 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.08 Other | | 0.1227 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 131172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131172 -515.0858 -515.0858 440.15039 -121.31035 11.398887 1430.3626 -515.0858 0 131200 -515.0914 -515.0914 64.349386 112.26695 -101.6014 182.38261 -515.0914 0 131300 -515.09187 -515.09187 -6.1658378 2.1131202 -10.708878 -9.9017561 -515.09187 0 131400 -515.09187 -515.09187 -1.5007487 -4.5189371 -0.37807864 0.39476949 -515.09187 0 131500 -515.09187 -515.09187 -0.63807957 -0.11121362 -2.3338497 0.53082461 -515.09187 0 131600 -515.09187 -515.09187 -0.1762852 -0.15231119 -0.19760109 -0.17894332 -515.09187 0 131700 -515.09187 -515.09187 -0.38455013 -0.12876756 -0.45593685 -0.56894598 -515.09187 0 131800 -515.09187 -515.09187 -0.19736282 -0.23110357 -0.018116631 -0.34286827 -515.09187 0 131900 -515.09187 -515.09187 -0.03961432 -0.028481123 -0.065083845 -0.025277993 -515.09187 0 131943 -515.09187 -515.09187 0.00042803047 0.0039838899 -0.0020113897 -0.00068840879 -515.09187 0 Loop time of 1.36067 on 1 procs for 771 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.085801376 -515.091874339 -515.091874339 Force two-norm initial, final = 1.19835 6.95197e-06 Force max component initial, final = 1.13365 3.15886e-06 Final line search alpha, max atom move = 1 3.15886e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1852 | 1.1852 | 1.1852 | 0.0 | 87.11 Neigh | 0.037051 | 0.037051 | 0.037051 | 0.0 | 2.72 Comm | 0.031808 | 0.031808 | 0.031808 | 0.0 | 2.34 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.06 Other | | 0.1056 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131943 -515.01624 -515.01624 384.3299 -80.281389 22.509851 1210.7613 -515.01624 0 132000 -515.02049 -515.02049 -42.315261 -114.01109 -90.514747 77.580051 -515.02049 0 132100 -515.02061 -515.02061 0.78650845 0.78000441 1.0985306 0.48099038 -515.02061 0 132200 -515.02061 -515.02061 -0.12525106 0.1453419 -0.67836503 0.15726997 -515.02061 0 132300 -515.02061 -515.02061 -0.0003745041 -0.0036071283 0.0037972379 -0.0013136219 -515.02061 0 132380 -515.02061 -515.02061 -0.0001502179 -0.00014740479 -0.00017943245 -0.00012381646 -515.02061 0 Loop time of 0.754764 on 1 procs for 437 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.016242704 -515.020614468 -515.020614468 Force two-norm initial, final = 1.0127 2.09563e-07 Force max component initial, final = 0.959943 1.42304e-07 Final line search alpha, max atom move = 1 1.42304e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55454 | 0.55454 | 0.55454 | 0.0 | 73.47 Neigh | 0.088349 | 0.088349 | 0.088349 | 0.0 | 11.71 Comm | 0.026238 | 0.026238 | 0.026238 | 0.0 | 3.48 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.01 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.05 Other | | 0.08514 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132380 -514.9611 -514.9611 329.86603 -25.333064 31.226677 983.70448 -514.9611 0 132400 -514.96364 -514.96364 -13.375033 -22.254153 -20.516802 2.6458563 -514.96364 0 132500 -514.96401 -514.96401 -1.6334409 -0.099434797 -1.6698889 -3.1309991 -514.96401 0 132600 -514.96402 -514.96402 3.0898402 0.80096659 4.6090781 3.8594759 -514.96402 0 132700 -514.96402 -514.96402 -0.49995679 0.37876508 -1.7413052 -0.1373303 -514.96402 0 132800 -514.96402 -514.96402 0.069657831 -0.043962543 0.35964702 -0.10671099 -514.96402 0 132900 -514.96402 -514.96402 0.0014267346 -0.0038578929 0.003073949 0.0050641479 -514.96402 0 132978 -514.96402 -514.96402 0.00057433142 0.0016962845 -0.00016818375 0.00019489347 -514.96402 0 Loop time of 0.873016 on 1 procs for 598 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.961102465 -514.964017478 -514.964017478 Force two-norm initial, final = 0.821324 1.71809e-06 Force max component initial, final = 0.780168 1.34571e-06 Final line search alpha, max atom move = 1 1.34571e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73287 | 0.73287 | 0.73287 | 0.0 | 83.95 Neigh | 0.044211 | 0.044211 | 0.044211 | 0.0 | 5.06 Comm | 0.018971 | 0.018971 | 0.018971 | 0.0 | 2.17 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.07 Other | | 0.07624 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 132978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132978 -514.92062 -514.92062 279.90632 43.07474 38.747628 757.89659 -514.92062 0 133000 -514.92219 -514.92219 153.40166 119.86574 201.15134 139.1879 -514.92219 0 133100 -514.92237 -514.92237 -10.061683 -12.65324 -10.676594 -6.8552159 -514.92237 0 133200 -514.92237 -514.92237 -3.2244502 -3.5602049 -3.3165188 -2.796627 -514.92237 0 133300 -514.92237 -514.92237 -0.83621573 0.10023602 -0.32385053 -2.2850327 -514.92237 0 133400 -514.92237 -514.92237 -0.85683272 -1.0343475 -1.1609792 -0.37517147 -514.92237 0 133500 -514.92237 -514.92237 -0.032582219 -0.034472213 -0.12298012 0.059705673 -514.92237 0 133547 -514.92237 -514.92237 0.032260189 0.050730016 0.035270795 0.010779756 -514.92237 0 Loop time of 0.747002 on 1 procs for 569 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.920619819 -514.922374434 -514.922374434 Force two-norm initial, final = 0.633753 6.53836e-05 Force max component initial, final = 0.601245 4.02534e-05 Final line search alpha, max atom move = 1 4.02534e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61971 | 0.61971 | 0.61971 | 0.0 | 82.96 Neigh | 0.049769 | 0.049769 | 0.049769 | 0.0 | 6.66 Comm | 0.017262 | 0.017262 | 0.017262 | 0.0 | 2.31 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.08 Other | | 0.05954 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 133547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133547 -514.89507 -514.89507 229.03781 107.46809 46.397599 533.24774 -514.89507 0 133600 -514.89592 -514.89592 -29.348581 31.402831 32.360751 -151.80932 -514.89592 0 133700 -514.89595 -514.89595 1.8256015 -0.06551074 1.2276055 4.3147097 -514.89595 0 133800 -514.89595 -514.89595 -0.98927311 -2.5773174 0.025133861 -0.41563581 -514.89595 0 133900 -514.89595 -514.89595 0.48395829 4.0348519 -1.1294061 -1.4535709 -514.89595 0 134000 -514.89595 -514.89595 -0.14100813 -0.17289793 -0.11191971 -0.13820675 -514.89595 0 134045 -514.89595 -514.89595 -0.0070554542 -0.00357739 -0.0083609608 -0.0092280118 -514.89595 0 Loop time of 0.698646 on 1 procs for 498 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.895070171 -514.895947562 -514.895947562 Force two-norm initial, final = 0.454119 1.11724e-05 Force max component initial, final = 0.423127 7.32256e-06 Final line search alpha, max atom move = 1 7.32256e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61165 | 0.61165 | 0.61165 | 0.0 | 87.55 Neigh | 0.02116 | 0.02116 | 0.02116 | 0.0 | 3.03 Comm | 0.01606 | 0.01606 | 0.01606 | 0.0 | 2.30 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.08 Other | | 0.04911 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134045 -514.8825 -514.8825 98.583912 -12.125944 50.735818 257.14186 -514.8825 0 134100 -514.8827 -514.8827 9.1612267 26.710821 9.2186809 -8.4458212 -514.8827 0 134200 -514.88271 -514.88271 0.022764803 -0.31628396 0.35631506 0.028263314 -514.88271 0 134300 -514.88271 -514.88271 0.059417534 0.060239848 -0.11616767 0.23418042 -514.88271 0 134345 -514.88271 -514.88271 -0.0001645663 -0.038013275 0.076298441 -0.038778864 -514.88271 0 Loop time of 0.374726 on 1 procs for 300 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.882502307 -514.882713289 -514.882713289 Force two-norm initial, final = 0.21843 9.13037e-05 Force max component initial, final = 0.204076 6.05568e-05 Final line search alpha, max atom move = 1 6.05568e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30588 | 0.30588 | 0.30588 | 0.0 | 81.63 Neigh | 0.024101 | 0.024101 | 0.024101 | 0.0 | 6.43 Comm | 0.0098279 | 0.0098279 | 0.0098279 | 0.0 | 2.62 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.09 Other | | 0.03453 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134345 -514.88178 -514.88178 3.8753602 6.6192242 -8.8971891 13.904045 -514.88178 0 134400 -514.88178 -514.88178 -0.30744123 0.50324602 -0.73544243 -0.69012727 -514.88178 0 134500 -514.88178 -514.88178 -0.014852196 0.015881653 -0.041102387 -0.019335852 -514.88178 0 134600 -514.88178 -514.88178 -0.002493142 -0.001054358 -0.0067069607 0.00028189278 -514.88178 0 134700 -514.88178 -514.88178 0.0028321647 0.002939282 0.0028034378 0.0027537743 -514.88178 0 134736 -514.88178 -514.88178 -2.9106992e-06 0.00010222339 6.645574e-05 -0.00017741123 -514.88178 0 Loop time of 0.469014 on 1 procs for 391 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 = -514.881780815 -514.881781518 -514.881781518 Force two-norm initial, final = 0.0146244 1.71513e-07 Force max component initial, final = 0.0110356 1.40811e-07 Final line search alpha, max atom move = 1 1.40811e-07 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41077 | 0.41077 | 0.41077 | 0.0 | 87.58 Neigh | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.16 Comm | 0.012861 | 0.012861 | 0.012861 | 0.0 | 2.74 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.10 Other | | 0.04408 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134736 -514.89312 -514.89312 -87.031572 26.526187 -65.831438 -221.78947 -514.89312 0 134800 -514.89328 -514.89328 1.0045469 7.1173673 -14.610123 10.506396 -514.89328 0 134900 -514.89328 -514.89328 -1.1145782 -0.63429145 -1.9504958 -0.75894723 -514.89328 0 135000 -514.89329 -514.89329 0.0070529844 -0.23472906 -0.6065022 0.86239022 -514.89329 0 135100 -514.89329 -514.89329 -0.15981684 -0.2061996 -0.11322994 -0.16002097 -514.89329 0 135200 -514.89329 -514.89329 -0.00046200956 -0.0025105402 0.0011285103 -3.9987877e-06 -514.89329 0 135300 -514.89329 -514.89329 -0.00015812572 -0.0020581044 0.00038360241 0.0012001249 -514.89329 0 135400 -514.89329 -514.89329 -3.8855313e-06 1.9071508e-06 -1.0928851e-05 -2.634894e-06 -514.89329 0 135412 -514.89329 -514.89329 -4.668716e-07 3.3513975e-07 -2.4715414e-06 7.3578682e-07 -514.89329 0 Loop time of 0.853846 on 1 procs for 676 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.89312482 -514.893285075 -514.893285075 Force two-norm initial, final = 0.193288 4.51458e-09 Force max component initial, final = 0.176035 1.96158e-09 Final line search alpha, max atom move = 1 1.96158e-09 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70041 | 0.70041 | 0.70041 | 0.0 | 82.03 Neigh | 0.018409 | 0.018409 | 0.018409 | 0.0 | 2.16 Comm | 0.021423 | 0.021423 | 0.021423 | 0.0 | 2.51 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.09 Other | | 0.1127 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135412 -514.91692 -514.91692 -200.29192 -63.364006 -67.468838 -470.04291 -514.91692 0 135500 -514.91764 -514.91764 5.732772 13.613034 -0.57944048 4.1647225 -514.91764 0 135600 -514.91765 -514.91765 -0.19127004 0.45481013 -0.30270077 -0.72591947 -514.91765 0 135700 -514.91765 -514.91765 -0.91075838 -0.50364402 -1.9753899 -0.25324125 -514.91765 0 135800 -514.91765 -514.91765 -0.019290743 -0.0054930069 -0.051896531 -0.00048269007 -514.91765 0 135900 -514.91765 -514.91765 -0.0012532402 -0.0047521888 0.00071412822 0.00027834013 -514.91765 0 135946 -514.91765 -514.91765 -0.0035246048 0.00036470995 -0.004479079 -0.0064594452 -514.91765 0 Loop time of 0.771813 on 1 procs for 534 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.916919993 -514.917650857 -514.917650857 Force two-norm initial, final = 0.398752 6.27381e-06 Force max component initial, final = 0.373047 5.12636e-06 Final line search alpha, max atom move = 1 5.12636e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61723 | 0.61723 | 0.61723 | 0.0 | 79.97 Neigh | 0.040002 | 0.040002 | 0.040002 | 0.0 | 5.18 Comm | 0.030496 | 0.030496 | 0.030496 | 0.0 | 3.95 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.08 Other | | 0.08334 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135946 -514.9557 -514.9557 -260.58517 -42.973714 -59.822632 -678.95917 -514.9557 0 136000 -514.95718 -514.95718 -8.7069365 -4.0857198 21.305785 -43.340875 -514.95718 0 136100 -514.95725 -514.95725 9.5690166 7.3291773 16.981075 4.3967972 -514.95725 0 136200 -514.95725 -514.95725 0.7812028 0.75608344 1.9698988 -0.38237387 -514.95725 0 136300 -514.95725 -514.95725 0.032693962 0.020751295 0.03505173 0.04227886 -514.95725 0 136400 -514.95725 -514.95725 -0.027955265 -0.17328333 0.073748255 0.015669281 -514.95725 0 136500 -514.95725 -514.95725 -0.00089921461 -0.0011438931 -0.00051115245 -0.0010425983 -514.95725 0 136540 -514.95725 -514.95725 -0.00047501492 -0.0021220656 0.00049927174 0.00019774908 -514.95725 0 Loop time of 0.718445 on 1 procs for 594 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 = -514.955696164 -514.95724821 -514.95724821 Force two-norm initial, final = 0.569559 1.74097e-06 Force max component initial, final = 0.538762 1.68351e-06 Final line search alpha, max atom move = 1 1.68351e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58563 | 0.58563 | 0.58563 | 0.0 | 81.51 Neigh | 0.045076 | 0.045076 | 0.045076 | 0.0 | 6.27 Comm | 0.022269 | 0.022269 | 0.022269 | 0.0 | 3.10 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.10 Other | | 0.06462 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 136540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136540 -515.00936 -515.00936 -298.20054 24.412972 -52.366171 -866.64843 -515.00936 0 136600 -515.01187 -515.01187 -8.4103543 -11.162781 1.7654746 -15.833757 -515.01187 0 136700 -515.01194 -515.01194 0.45809418 -0.66395251 0.274928 1.763307 -515.01194 0 136800 -515.01194 -515.01194 -0.61000211 0.34164799 -0.98981556 -1.1818388 -515.01194 0 136900 -515.01194 -515.01194 0.022913701 0.33031928 0.1772863 -0.43886447 -515.01194 0 137000 -515.01194 -515.01194 0.071850284 0.042094191 -0.027462121 0.20091878 -515.01194 0 137100 -515.01194 -515.01194 0.033300678 0.030939487 0.049672165 0.019290382 -515.01194 0 137200 -515.01194 -515.01194 0.002072781 0.0024632167 0.0030390089 0.00071611729 -515.01194 0 137300 -515.01194 -515.01194 -4.5645351e-05 -4.7766324e-05 -4.424761e-05 -4.4922119e-05 -515.01194 0 137400 -515.01194 -515.01194 -2.5180096e-08 -4.1993198e-08 -3.6419721e-08 2.8726294e-09 -515.01194 0 137414 -515.01194 -515.01194 1.5247361e-08 1.7529222e-08 1.4600616e-08 1.3612245e-08 -515.01194 0 Loop time of 0.992236 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 = -515.009364102 -515.011940007 -515.011940007 Force two-norm initial, final = 0.72515 2.51989e-11 Force max component initial, final = 0.687542 1.39025e-11 Final line search alpha, max atom move = 1 1.39025e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84527 | 0.84527 | 0.84527 | 0.0 | 85.19 Neigh | 0.024589 | 0.024589 | 0.024589 | 0.0 | 2.48 Comm | 0.028766 | 0.028766 | 0.028766 | 0.0 | 2.90 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.11 Other | | 0.09238 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 137414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137414 -515.07761 -515.07761 -337.84218 78.463745 -44.035369 -1047.9549 -515.07761 0 137500 -515.08142 -515.08142 -15.180107 39.549412 -46.078973 -39.010759 -515.08142 0 137600 -515.08146 -515.08146 1.7461928 0.48210368 7.2309014 -2.4744267 -515.08146 0 137700 -515.08146 -515.08146 1.9071568 -0.46227961 -0.30470218 6.4884523 -515.08146 0 137800 -515.08146 -515.08146 -0.59387024 -2.1041134 -0.5190852 0.84158788 -515.08146 0 137900 -515.08146 -515.08146 -0.064206033 0.034508638 -0.1660764 -0.061050341 -515.08146 0 137923 -515.08146 -515.08146 0.02311445 0.017747862 0.013944502 0.037650985 -515.08146 0 Loop time of 0.638504 on 1 procs for 509 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.077612822 -515.08145745 -515.08145745 Force two-norm initial, final = 0.87864 5.63642e-05 Force max component initial, final = 0.831158 2.98629e-05 Final line search alpha, max atom move = 1 2.98629e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52202 | 0.52202 | 0.52202 | 0.0 | 81.76 Neigh | 0.04351 | 0.04351 | 0.04351 | 0.0 | 6.81 Comm | 0.018919 | 0.018919 | 0.018919 | 0.0 | 2.96 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.10 Other | | 0.05333 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 83 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137923 -515.16004 -515.16004 -389.70834 113.04475 -34.08293 -1248.0868 -515.16004 0 138000 -515.16524 -515.16524 -6.3783165 4.075686 10.229535 -33.440171 -515.16524 0 138100 -515.16536 -515.16536 -1.6913781 -5.6523874 7.5327983 -6.9545453 -515.16536 0 138200 -515.16537 -515.16537 0.19208609 0.031159713 0.84221135 -0.29711278 -515.16537 0 138300 -515.16537 -515.16537 -0.0045570579 -0.025210725 0.013615507 -0.0020759558 -515.16537 0 138400 -515.16537 -515.16537 5.2227855e-05 0.00019512642 -8.258406e-05 4.4141205e-05 -515.16537 0 138500 -515.16537 -515.16537 -2.111961e-07 -1.7872162e-07 -1.40032e-07 -3.1483468e-07 -515.16537 0 138556 -515.16537 -515.16537 -7.9109685e-09 -7.8336451e-09 -9.0841436e-09 -6.8151168e-09 -515.16537 0 Loop time of 0.802315 on 1 procs for 633 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.160040202 -515.165365507 -515.165365507 Force two-norm initial, final = 1.04605 1.28591e-11 Force max component initial, final = 0.989585 7.20038e-12 Final line search alpha, max atom move = 1 7.20038e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66688 | 0.66688 | 0.66688 | 0.0 | 83.12 Neigh | 0.043443 | 0.043443 | 0.043443 | 0.0 | 5.41 Comm | 0.023074 | 0.023074 | 0.023074 | 0.0 | 2.88 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.10 Other | | 0.06799 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138556 -515.25564 -515.25564 -464.69605 118.2462 -20.843527 -1491.4908 -515.25564 0 138600 -515.26229 -515.26229 12.453821 3.262692 82.193318 -48.094547 -515.26229 0 138700 -515.26279 -515.26279 -20.727933 -10.189691 -17.532441 -34.461667 -515.26279 0 138800 -515.2628 -515.2628 1.7240199 4.2322294 4.5454875 -3.6056572 -515.2628 0 138900 -515.2628 -515.2628 0.19119827 0.16514467 0.29906373 0.10938642 -515.2628 0 139000 -515.2628 -515.2628 -0.10365541 -0.0600338 -0.16925466 -0.081677784 -515.2628 0 139071 -515.2628 -515.2628 0.0010304418 0.0019238969 0.00060023989 0.00056718867 -515.2628 0 Loop time of 0.671833 on 1 procs for 515 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.255640034 -515.262801929 -515.262801929 Force two-norm initial, final = 1.24418 2.40106e-06 Force max component initial, final = 1.18217 1.52413e-06 Final line search alpha, max atom move = 1 1.52413e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53603 | 0.53603 | 0.53603 | 0.0 | 79.79 Neigh | 0.057991 | 0.057991 | 0.057991 | 0.0 | 8.63 Comm | 0.022276 | 0.022276 | 0.022276 | 0.0 | 3.32 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.09 Other | | 0.05481 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139071 -515.36324 -515.36324 -559.73998 98.661591 -61.542124 -1716.3394 -515.36324 0 139100 -515.37179 -515.37179 18.674562 -62.521577 63.245926 55.299339 -515.37179 0 139200 -515.3726 -515.3726 -11.276895 -45.041866 30.469231 -19.25805 -515.3726 0 139300 -515.37263 -515.37263 -1.685228 -0.60424734 -0.27659774 -4.1748389 -515.37263 0 139400 -515.37263 -515.37263 -0.71030986 -1.6964228 0.25866143 -0.69316825 -515.37263 0 139500 -515.37263 -515.37263 -1.1866351 -0.54799446 -1.9394774 -1.0724335 -515.37263 0 139600 -515.37263 -515.37263 -0.13592843 0.010415161 -0.22895365 -0.1892468 -515.37263 0 139700 -515.37263 -515.37263 -0.094950161 -0.14083242 -0.042966179 -0.10105188 -515.37263 0 139800 -515.37263 -515.37263 -0.0016408084 -0.040874799 0.044762529 -0.0088101559 -515.37263 0 139900 -515.37263 -515.37263 -6.7359629e-06 1.2245334e-05 1.4885578e-05 -4.7338801e-05 -515.37263 0 139961 -515.37263 -515.37263 3.4345519e-07 6.8692436e-07 5.8764001e-07 -2.441988e-07 -515.37263 0 Loop time of 1.1887 on 1 procs for 890 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.363244072 -515.372626065 -515.372626065 Force two-norm initial, final = 1.42747 7.59327e-09 Force max component initial, final = 1.35986 1.70037e-09 Final line search alpha, max atom move = 1 1.70037e-09 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0033 | 1.0033 | 1.0033 | 0.0 | 84.40 Neigh | 0.059059 | 0.059059 | 0.059059 | 0.0 | 4.97 Comm | 0.025525 | 0.025525 | 0.025525 | 0.0 | 2.15 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.08 Other | | 0.0997 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 139961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139961 -515.4838 -515.4838 -731.31885 -66.333828 -73.742055 -2053.8807 -515.4838 0 140000 -515.49583 -515.49583 239.49016 337.61567 196.21032 184.64447 -515.49583 0 140100 -515.49664 -515.49664 35.59265 66.445976 -21.690861 62.022835 -515.49664 0 140200 -515.49666 -515.49666 -3.7700516 -8.0622051 -3.1496196 -0.098330135 -515.49666 0 140300 -515.49666 -515.49666 -1.9006204 -2.2597196 -1.867862 -1.5742797 -515.49666 0 140400 -515.49666 -515.49666 -0.05603502 0.067700427 -0.036555567 -0.19924992 -515.49666 0 140500 -515.49666 -515.49666 0.0027116846 0.0069986688 -0.00064408731 0.0017804724 -515.49666 0 140600 -515.49666 -515.49666 -0.00010446174 -5.8931545e-05 -0.00019783972 -5.6613971e-05 -515.49666 0 140602 -515.49666 -515.49666 2.9350387e-06 -5.2884232e-06 1.0378278e-05 3.715261e-06 -515.49666 0 Loop time of 0.678661 on 1 procs for 641 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 = -515.483797498 -515.496663666 -515.496663666 Force two-norm initial, final = 1.69739 1.93706e-08 Force max component initial, final = 1.62655 8.21451e-09 Final line search alpha, max atom move = 1 8.21451e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54929 | 0.54929 | 0.54929 | 0.0 | 80.94 Neigh | 0.052476 | 0.052476 | 0.052476 | 0.0 | 7.73 Comm | 0.020714 | 0.020714 | 0.020714 | 0.0 | 3.05 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.10 Other | | 0.05533 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 122 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 : 140602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140602 -515.61872 -515.61872 -707.37335 -50.499355 -17.884434 -2053.7363 -515.61872 0 140700 -515.63174 -515.63174 11.792502 1.81645 13.334315 20.226741 -515.63174 0 140800 -515.63179 -515.63179 0.3445873 -1.1629481 1.4265824 0.7701276 -515.63179 0 140900 -515.63179 -515.63179 -0.6943072 -1.1483432 -2.0759431 1.1413647 -515.63179 0 141000 -515.63179 -515.63179 -0.11766998 0.030119596 -0.19461342 -0.18851612 -515.63179 0 141100 -515.63179 -515.63179 -0.029457345 -0.033967126 -0.058891971 0.0044870608 -515.63179 0 141182 -515.63179 -515.63179 -0.013030829 -0.013855445 0.003420473 -0.028657515 -515.63179 0 Loop time of 0.595217 on 1 procs for 580 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 = -515.618715327 -515.631794707 -515.631794707 Force two-norm initial, final = 1.69965 2.54846e-05 Force max component initial, final = 1.62549 2.2685e-05 Final line search alpha, max atom move = 1 2.2685e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48631 | 0.48631 | 0.48631 | 0.0 | 81.70 Neigh | 0.041795 | 0.041795 | 0.041795 | 0.0 | 7.02 Comm | 0.017989 | 0.017989 | 0.017989 | 0.0 | 3.02 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.09 Other | | 0.04847 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 141182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141182 -515.75624 -515.75624 -673.34692 -92.48635 38.301409 -1965.8558 -515.75624 0 141200 -515.76678 -515.76678 -26.692863 -73.254211 128.24816 -135.07254 -515.76678 0 141300 -515.76841 -515.76841 12.838223 6.8528692 18.572569 13.089232 -515.76841 0 141400 -515.76846 -515.76846 10.674961 11.747806 4.4086164 15.868461 -515.76846 0 141500 -515.76846 -515.76846 -1.6429672 -1.4766018 -2.7856338 -0.66666605 -515.76846 0 141600 -515.76846 -515.76846 -0.093450611 -0.43142269 0.53550651 -0.38443565 -515.76846 0 141700 -515.76846 -515.76846 -0.041282906 -0.061004703 -0.02201964 -0.040824375 -515.76846 0 141800 -515.76846 -515.76846 -0.018797634 -0.072381418 0.0039781244 0.012010392 -515.76846 0 141900 -515.76846 -515.76846 -0.0095859489 -0.014783925 -0.0035296689 -0.010444253 -515.76846 0 141912 -515.76846 -515.76846 -0.0003717726 0.0013086889 0.0015614624 -0.003985469 -515.76846 0 Loop time of 0.835055 on 1 procs for 730 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.75624203 -515.768459091 -515.768459091 Force two-norm initial, final = 1.6314 3.73274e-06 Force max component initial, final = 1.5551 3.15322e-06 Final line search alpha, max atom move = 1 3.15322e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69342 | 0.69342 | 0.69342 | 0.0 | 83.04 Neigh | 0.058203 | 0.058203 | 0.058203 | 0.0 | 6.97 Comm | 0.023083 | 0.023083 | 0.023083 | 0.0 | 2.76 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.08 Other | | 0.05949 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 133 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 : 141912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141912 -515.88631 -515.88631 -639.29879 -215.87728 75.153366 -1777.1725 -515.88631 0 142000 -515.89626 -515.89626 13.734736 26.312924 1.699302 13.191982 -515.89626 0 142100 -515.89636 -515.89636 2.6131731 8.3305996 -0.43710964 -0.053970619 -515.89636 0 142200 -515.89636 -515.89636 1.51857 0.74233935 -2.4022359 6.2156066 -515.89636 0 142300 -515.89636 -515.89636 -0.42095092 -0.50958515 -0.41721336 -0.33605426 -515.89636 0 142400 -515.89636 -515.89636 -0.0046263538 0.019704213 -0.008565898 -0.025017377 -515.89636 0 142500 -515.89636 -515.89636 7.0109933e-06 -0.00098780676 0.0016913416 -0.00068250185 -515.89636 0 142594 -515.89636 -515.89636 5.7665328e-05 8.888508e-05 -1.7484082e-05 0.00010159499 -515.89636 0 Loop time of 0.950115 on 1 procs for 682 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.886306503 -515.89636304 -515.89636304 Force two-norm initial, final = 1.48659 2.6616e-07 Force max component initial, final = 1.40515 8.03394e-08 Final line search alpha, max atom move = 1 8.03394e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74231 | 0.74231 | 0.74231 | 0.0 | 78.13 Neigh | 0.099916 | 0.099916 | 0.099916 | 0.0 | 10.52 Comm | 0.046298 | 0.046298 | 0.046298 | 0.0 | 4.87 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.07 Other | | 0.0608 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 79 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142594 -515.9956 -515.9956 -508.32016 -283.49978 179.22802 -1420.6887 -515.9956 0 142600 -515.99996 -515.99996 31.1874 27.060185 -16.10333 82.605344 -515.99996 0 142700 -516.002 -516.002 29.443919 24.755948 33.013645 30.562164 -516.002 0 142800 -516.00202 -516.00202 1.5324216 -1.7824214 2.7297223 3.6499641 -516.00202 0 142900 -516.00203 -516.00203 0.054195986 0.30844798 0.65231415 -0.79817417 -516.00203 0 143000 -516.00203 -516.00203 0.015964604 -0.14014067 0.29685314 -0.10881865 -516.00203 0 143083 -516.00203 -516.00203 -0.040050412 -0.040247609 -0.023260246 -0.056643381 -516.00203 0 Loop time of 0.499693 on 1 procs for 489 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 = -515.995598148 -516.002025569 -516.002025569 Force two-norm initial, final = 1.2105 5.81726e-05 Force max component initial, final = 1.12281 4.47728e-05 Final line search alpha, max atom move = 1 4.47728e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4008 | 0.4008 | 0.4008 | 0.0 | 80.21 Neigh | 0.043071 | 0.043071 | 0.043071 | 0.0 | 8.62 Comm | 0.015652 | 0.015652 | 0.015652 | 0.0 | 3.13 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.09 Other | | 0.03961 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143083 -516.07056 -516.07056 -343.16513 -367.01118 285.04391 -947.52811 -516.07056 0 143100 -516.07308 -516.07308 12.866917 -2.6735855 88.359878 -47.085541 -516.07308 0 143200 -516.07341 -516.07341 -7.8646807 -12.448812 -17.399763 6.2545328 -516.07341 0 143300 -516.07341 -516.07341 0.15348407 2.4478391 -1.6624301 -0.32495679 -516.07341 0 143400 -516.07341 -516.07341 -0.057821409 0.096413696 0.29395222 -0.56383014 -516.07341 0 143500 -516.07341 -516.07341 0.096566775 0.068783952 0.10182084 0.11909553 -516.07341 0 143600 -516.07341 -516.07341 0.00062629468 -0.0016367054 -0.00057235353 0.004087943 -516.07341 0 143700 -516.07341 -516.07341 -6.1351917e-05 -3.9919711e-05 -0.00013874045 -5.3955898e-06 -516.07341 0 143734 -516.07341 -516.07341 -1.9452249e-05 -1.5832638e-05 -1.8818935e-05 -2.3705174e-05 -516.07341 0 Loop time of 0.799726 on 1 procs for 651 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.070559066 -516.073413687 -516.073413687 Force two-norm initial, final = 0.869697 2.8927e-08 Force max component initial, final = 0.748612 1.87305e-08 Final line search alpha, max atom move = 1 1.87305e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64515 | 0.64515 | 0.64515 | 0.0 | 80.67 Neigh | 0.038517 | 0.038517 | 0.038517 | 0.0 | 4.82 Comm | 0.043845 | 0.043845 | 0.043845 | 0.0 | 5.48 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.08 Other | | 0.07141 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143734 -516.10384 -516.10384 -159.11311 -441.09957 378.32753 -414.56728 -516.10384 0 143800 -516.10441 -516.10441 -16.39086 -1.3411979 -47.084242 -0.74713873 -516.10441 0 143900 -516.10443 -516.10443 2.8124178 0.66538107 6.3711413 1.4007311 -516.10443 0 144000 -516.10443 -516.10443 1.0316254 0.20168332 1.1697302 1.7234627 -516.10443 0 144095 -516.10443 -516.10443 -0.00026105838 0.00092938069 0.00052259882 -0.0022351546 -516.10443 0 Loop time of 0.611339 on 1 procs for 361 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.103839679 -516.104427596 -516.104427596 Force two-norm initial, final = 0.574145 5.55612e-06 Force max component initial, final = 0.348426 1.76562e-06 Final line search alpha, max atom move = 1 1.76562e-06 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49394 | 0.49394 | 0.49394 | 0.0 | 80.80 Neigh | 0.057258 | 0.057258 | 0.057258 | 0.0 | 9.37 Comm | 0.015286 | 0.015286 | 0.015286 | 0.0 | 2.50 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.08 Other | | 0.0443 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 144095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144095 -516.09673 -516.09673 19.246276 -482.15774 443.5974 96.299169 -516.09673 0 144100 -516.09683 -516.09683 -101.18225 -97.191251 -56.776922 -149.57857 -516.09683 0 144200 -516.09685 -516.09685 -1.4746723 -1.3206112 -1.3725621 -1.7308435 -516.09685 0 144300 -516.09685 -516.09685 0.25854263 0.24923807 0.053260904 0.47312891 -516.09685 0 144400 -516.09685 -516.09685 0.13682527 -0.36673714 0.091550434 0.6856625 -516.09685 0 144500 -516.09685 -516.09685 -0.016580997 0.14124092 -0.035580317 -0.15540359 -516.09685 0 144600 -516.09685 -516.09685 -8.8379941e-05 0.0024909966 0.00076497901 -0.0035211155 -516.09685 0 144700 -516.09685 -516.09685 -2.4566207e-05 2.4355324e-05 -3.0342629e-05 -6.7711318e-05 -516.09685 0 144779 -516.09685 -516.09685 -6.983624e-08 -8.9466904e-08 1.7819817e-07 -2.9823999e-07 -516.09685 0 Loop time of 0.981371 on 1 procs for 684 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.096730819 -516.096847017 -516.096847017 Force two-norm initial, final = 0.523745 7.55048e-10 Force max component initial, final = 0.380822 2.35553e-10 Final line search alpha, max atom move = 1 2.35553e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86549 | 0.86549 | 0.86549 | 0.0 | 88.19 Neigh | 0.015516 | 0.015516 | 0.015516 | 0.0 | 1.58 Comm | 0.021783 | 0.021783 | 0.021783 | 0.0 | 2.22 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.08 Other | | 0.07761 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 144779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144779 -516.04798 -516.04798 233.63002 46.717123 1.2511959 652.92174 -516.04798 0 144800 -516.04914 -516.04914 -100.29197 -50.84979 -241.14165 -8.8844828 -516.04914 0 144900 -516.04925 -516.04925 1.837246 5.6888864 -0.73199899 0.55485051 -516.04925 0 145000 -516.04925 -516.04925 0.21074786 0.20582115 0.26521324 0.1612092 -516.04925 0 145100 -516.04925 -516.04925 -0.051023235 -0.043287746 -0.064008988 -0.045772971 -516.04925 0 145173 -516.04925 -516.04925 0.012244914 0.011526028 0.064540233 -0.039331519 -516.04925 0 Loop time of 0.876652 on 1 procs for 394 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.047978464 -516.049247935 -516.049247935 Force two-norm initial, final = 0.545135 6.07229e-05 Force max component initial, final = 0.515703 5.09854e-05 Final line search alpha, max atom move = 1 5.09854e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69411 | 0.69411 | 0.69411 | 0.0 | 79.18 Neigh | 0.04548 | 0.04548 | 0.04548 | 0.0 | 5.19 Comm | 0.025782 | 0.025782 | 0.025782 | 0.0 | 2.94 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.05 Other | | 0.1108 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145173 -516.00184 -516.00184 204.16561 -446.61287 428.02957 631.08014 -516.00184 0 145200 -516.00301 -516.00301 14.661423 21.984129 12.952014 9.0481265 -516.00301 0 145300 -516.00311 -516.00311 -1.9867801 -3.556717 0.0084850801 -2.4121084 -516.00311 0 145400 -516.00311 -516.00311 -1.6178014 -2.8151687 -0.52257681 -1.5156588 -516.00311 0 145500 -516.00311 -516.00311 -0.75301775 -1.1953307 0.37871323 -1.4424358 -516.00311 0 145600 -516.00311 -516.00311 -0.072955063 -0.56200007 -0.25166817 0.59480305 -516.00311 0 145689 -516.00311 -516.00311 0.0043261662 0.0061793374 0.0048096517 0.0019895095 -516.00311 0 Loop time of 0.611893 on 1 procs for 516 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.001843261 -516.003111045 -516.003111045 Force two-norm initial, final = 0.718125 8.97568e-06 Force max component initial, final = 0.498518 4.88313e-06 Final line search alpha, max atom move = 1 4.88313e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50617 | 0.50617 | 0.50617 | 0.0 | 82.72 Neigh | 0.037457 | 0.037457 | 0.037457 | 0.0 | 6.12 Comm | 0.017061 | 0.017061 | 0.017061 | 0.0 | 2.79 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.10 Other | | 0.05051 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 145689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145689 -515.93887 -515.93887 301.39047 -391.2141 418.46214 876.92338 -515.93887 0 145700 -515.94071 -515.94071 61.786845 116.39123 51.316437 17.652866 -515.94071 0 145800 -515.94115 -515.94115 -8.7077683 -14.302744 -15.999724 4.1791626 -515.94115 0 145900 -515.94116 -515.94116 0.071165704 -0.069265278 0.07551891 0.20724348 -515.94116 0 146000 -515.94116 -515.94116 0.0038955365 0.0058264752 0.0083486196 -0.0024884855 -515.94116 0 146100 -515.94116 -515.94116 2.054452e-05 3.0887945e-05 -1.8873702e-07 3.0934351e-05 -515.94116 0 146175 -515.94116 -515.94116 -1.3195973e-06 -1.4348919e-06 -1.4567916e-06 -1.0671083e-06 -515.94116 0 Loop time of 0.891389 on 1 procs for 486 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.938868529 -515.941159696 -515.941159696 Force two-norm initial, final = 0.859091 2.0579e-09 Force max component initial, final = 0.692804 1.15098e-09 Final line search alpha, max atom move = 1 1.15098e-09 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73287 | 0.73287 | 0.73287 | 0.0 | 82.22 Neigh | 0.039099 | 0.039099 | 0.039099 | 0.0 | 4.39 Comm | 0.024237 | 0.024237 | 0.024237 | 0.0 | 2.72 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.06 Other | | 0.09455 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 146175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146175 -515.87176 -515.87176 356.41664 -297.12479 383.67472 982.7 -515.87176 0 146200 -515.87432 -515.87432 63.279691 261.35465 -32.464085 -39.05149 -515.87432 0 146300 -515.87453 -515.87453 -3.239769 0.073465671 -3.5483956 -6.244377 -515.87453 0 146400 -515.87453 -515.87453 -0.47472491 -0.26643395 -0.64423696 -0.5135038 -515.87453 0 146500 -515.87453 -515.87453 -0.64015069 -1.294594 -0.53007587 -0.095782192 -515.87453 0 146600 -515.87453 -515.87453 0.066966176 7.0387145e-05 -0.16653928 0.36736742 -515.87453 0 146700 -515.87453 -515.87453 0.10425096 0.15800578 0.1161751 0.038571993 -515.87453 0 146800 -515.87453 -515.87453 0.06491359 0.015578919 0.00054375031 0.1786181 -515.87453 0 146852 -515.87453 -515.87453 -0.010148559 -0.038968932 -0.018120744 0.026643999 -515.87453 0 Loop time of 0.763854 on 1 procs for 677 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.871758686 -515.87453232 -515.87453232 Force two-norm initial, final = 0.902582 6.41466e-05 Force max component initial, final = 0.77651 3.08041e-05 Final line search alpha, max atom move = 1 3.08041e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65244 | 0.65244 | 0.65244 | 0.0 | 85.41 Neigh | 0.025089 | 0.025089 | 0.025089 | 0.0 | 3.28 Comm | 0.021186 | 0.021186 | 0.021186 | 0.0 | 2.77 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.10 Other | | 0.06424 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146852 -515.80961 -515.80961 378.51033 -172.06662 333.246 974.35161 -515.80961 0 146900 -515.81216 -515.81216 2.2472419 -1.1359362 5.4561824 2.4214794 -515.81216 0 147000 -515.81225 -515.81225 0.014774878 -1.018663 -3.0461013 4.109089 -515.81225 0 147100 -515.81226 -515.81226 0.010162669 0.079621119 -0.074054725 0.024921613 -515.81226 0 147200 -515.81226 -515.81226 0.0060677157 0.00049697751 -0.014710103 0.032416272 -515.81226 0 147275 -515.81226 -515.81226 0.012120974 -0.0046558725 0.011572013 0.02944678 -515.81226 0 Loop time of 0.711231 on 1 procs for 423 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.809606077 -515.812258239 -515.812258239 Force two-norm initial, final = 0.86127 2.55114e-05 Force max component initial, final = 0.77008 2.32722e-05 Final line search alpha, max atom move = 1 2.32722e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56725 | 0.56725 | 0.56725 | 0.0 | 79.76 Neigh | 0.032713 | 0.032713 | 0.032713 | 0.0 | 4.60 Comm | 0.014374 | 0.014374 | 0.014374 | 0.0 | 2.02 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.06 Other | | 0.09637 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 147275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147275 -515.75887 -515.75887 368.88893 -44.840914 272.55819 878.94953 -515.75887 0 147300 -515.76073 -515.76073 -12.297617 -24.132346 -8.573812 -4.1866941 -515.76073 0 147400 -515.76096 -515.76096 0.62071944 2.269126 0.20012063 -0.60708833 -515.76096 0 147500 -515.76097 -515.76097 -0.043203911 -0.043469986 -0.084878285 -0.0012634632 -515.76097 0 147600 -515.76097 -515.76097 5.3320542e-05 -0.00012603408 -0.00077069055 0.0010566863 -515.76097 0 147614 -515.76097 -515.76097 -0.001962578 0.0059784979 -0.0047331992 -0.0071330328 -515.76097 0 Loop time of 0.633364 on 1 procs for 339 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.758872645 -515.760965512 -515.760965512 Force two-norm initial, final = 0.759748 8.35875e-06 Force max component initial, final = 0.694842 5.63881e-06 Final line search alpha, max atom move = 1 5.63881e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49416 | 0.49416 | 0.49416 | 0.0 | 78.02 Neigh | 0.047781 | 0.047781 | 0.047781 | 0.0 | 7.54 Comm | 0.012672 | 0.012672 | 0.012672 | 0.0 | 2.00 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.06 Other | | 0.07827 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147614 -515.72167 -515.72167 274.05755 -57.649652 188.99893 690.82337 -515.72167 0 147700 -515.7229 -515.7229 -2.2411044 -0.63951886 -2.9791406 -3.1046538 -515.7229 0 147800 -515.72291 -515.72291 -0.5960874 -3.5365911 0.14073079 1.6075981 -515.72291 0 147900 -515.72291 -515.72291 0.12827945 0.087583655 0.17452384 0.12273085 -515.72291 0 148000 -515.72291 -515.72291 0.00085274019 0.00084294411 0.0008306487 0.00088462776 -515.72291 0 148099 -515.72291 -515.72291 -2.7073641e-06 -2.3508445e-06 -2.8053004e-06 -2.9659475e-06 -515.72291 0 Loop time of 0.799545 on 1 procs for 485 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.721672134 -515.722910246 -515.722910246 Force two-norm initial, final = 0.590698 3.73832e-09 Force max component initial, final = 0.546247 2.34517e-09 Final line search alpha, max atom move = 1 2.34517e-09 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67256 | 0.67256 | 0.67256 | 0.0 | 84.12 Neigh | 0.02807 | 0.02807 | 0.02807 | 0.0 | 3.51 Comm | 0.017428 | 0.017428 | 0.017428 | 0.0 | 2.18 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.08 Other | | 0.08077 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 148099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148099 -515.69862 -515.69862 192.46769 -31.419807 120.75276 488.07011 -515.69862 0 148100 -515.69865 -515.69865 -112.06918 -178.9887 -122.28097 -34.937862 -515.69865 0 148200 -515.69918 -515.69918 2.5010833 7.0701829 2.3752591 -1.9421922 -515.69918 0 148300 -515.69918 -515.69918 0.0156973 -0.24615927 -1.2161378 1.509389 -515.69918 0 148400 -515.69918 -515.69918 0.19327913 -0.41378645 -0.052101885 1.0457257 -515.69918 0 148500 -515.69918 -515.69918 -0.0096766158 0.16131988 -0.033258797 -0.15709093 -515.69918 0 148600 -515.69918 -515.69918 -0.00076216911 0.010796161 -0.0074529675 -0.0056297013 -515.69918 0 148700 -515.69918 -515.69918 -5.4532788e-06 3.3011304e-05 -4.3916872e-05 -5.4542688e-06 -515.69918 0 148796 -515.69918 -515.69918 -1.604807e-07 -1.3890874e-06 -1.4757393e-06 2.3833846e-06 -515.69918 0 Loop time of 0.968135 on 1 procs for 697 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.698618082 -515.699180024 -515.699180024 Force two-norm initial, final = 0.411736 4.21174e-09 Force max component initial, final = 0.385994 1.88488e-09 Final line search alpha, max atom move = 1 1.88488e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82456 | 0.82456 | 0.82456 | 0.0 | 85.17 Neigh | 0.042137 | 0.042137 | 0.042137 | 0.0 | 4.35 Comm | 0.023347 | 0.023347 | 0.023347 | 0.0 | 2.41 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.09 Other | | 0.07709 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148796 -515.68834 -515.68834 95.763259 -34.103583 52.934099 268.45926 -515.68834 0 148800 -515.68837 -515.68837 -120.04451 -187.05327 -245.61278 72.532517 -515.68837 0 148900 -515.68847 -515.68847 -2.35174 -5.8571986 3.2613214 -4.4593429 -515.68847 0 149000 -515.68847 -515.68847 0.11863239 0.18640088 0.073444896 0.096051394 -515.68847 0 149052 -515.68847 -515.68847 0.019224765 0.0071542291 0.030554918 0.019965147 -515.68847 0 Loop time of 0.424912 on 1 procs for 256 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.688338606 -515.688468502 -515.688468502 Force two-norm initial, final = 0.222275 3.17065e-05 Force max component initial, final = 0.212339 2.41692e-05 Final line search alpha, max atom move = 1 2.41692e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36163 | 0.36163 | 0.36163 | 0.0 | 85.11 Neigh | 0.011729 | 0.011729 | 0.011729 | 0.0 | 2.76 Comm | 0.0089564 | 0.0089564 | 0.0089564 | 0.0 | 2.11 Output | 0.0040159 | 0.0040159 | 0.0040159 | 0.0 | 0.95 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.07 Other | | 0.03827 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 149052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149052 -515.69069 -515.69069 39.595308 50.700899 -7.0677583 75.152784 -515.69069 0 149100 -515.6907 -515.6907 -1.1475493 -1.3365495 0.022732612 -2.128831 -515.6907 0 149200 -515.6907 -515.6907 0.053023194 0.021978743 0.12663198 0.010458862 -515.6907 0 149300 -515.6907 -515.6907 0.048260589 -0.0085139989 0.086282979 0.067012787 -515.6907 0 149400 -515.6907 -515.6907 0.012170033 0.034047126 0.027616793 -0.025153821 -515.6907 0 149500 -515.6907 -515.6907 -5.2348709e-06 -1.0200372e-05 -2.39809e-05 1.8476659e-05 -515.6907 0 149600 -515.6907 -515.6907 -7.004048e-08 1.6715507e-07 -6.0671726e-07 2.2944075e-07 -515.6907 0 149630 -515.6907 -515.6907 -1.4482876e-08 -4.2243342e-09 -7.8716356e-09 -3.1352659e-08 -515.6907 0 Loop time of 0.657648 on 1 procs for 578 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 = -515.690690523 -515.690702208 -515.690702208 Force two-norm initial, final = 0.0740324 6.54355e-11 Force max component initial, final = 0.0594462 2.48001e-11 Final line search alpha, max atom move = 1 2.48001e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57562 | 0.57562 | 0.57562 | 0.0 | 87.53 Neigh | 0.0024371 | 0.0024371 | 0.0024371 | 0.0 | 0.37 Comm | 0.017814 | 0.017814 | 0.017814 | 0.0 | 2.71 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.11 Other | | 0.06094 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 149630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149630 -515.70554 -515.70554 -60.101954 76.34391 -82.792006 -173.85777 -515.70554 0 149700 -515.70574 -515.70574 8.2681267 4.0043595 12.724914 8.0751063 -515.70574 0 149800 -515.70574 -515.70574 -0.21183685 -0.11898603 -0.052328117 -0.46419639 -515.70574 0 149864 -515.70574 -515.70574 0.032886922 0.015660561 0.034091063 0.048909144 -515.70574 0 Loop time of 0.290193 on 1 procs for 234 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 = -515.705538377 -515.705741369 -515.705741369 Force two-norm initial, final = 0.17961 5.68763e-05 Force max component initial, final = 0.137525 3.86885e-05 Final line search alpha, max atom move = 1 3.86885e-05 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23583 | 0.23583 | 0.23583 | 0.0 | 81.27 Neigh | 0.019202 | 0.019202 | 0.019202 | 0.0 | 6.62 Comm | 0.0086997 | 0.0086997 | 0.0086997 | 0.0 | 3.00 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.02 Modify | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.10 Other | | 0.02612 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 149864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149864 -515.73422 -515.73422 -147.35579 57.763295 -142.31667 -357.51398 -515.73422 0 149900 -515.73486 -515.73486 0.3170498 24.533457 1.2049032 -24.787211 -515.73486 0 150000 -515.7349 -515.7349 -1.470629 -1.9007249 0.36633681 -2.8774987 -515.7349 0 150100 -515.7349 -515.7349 -2.1333092 -2.282367 -2.192448 -1.9251126 -515.7349 0 150200 -515.7349 -515.7349 -0.41698323 -0.24863838 -0.5227252 -0.47958612 -515.7349 0 150300 -515.7349 -515.7349 0.0022895706 0.011554252 0.015278239 -0.019963779 -515.7349 0 150400 -515.7349 -515.7349 0.011643057 -0.012128619 0.010009317 0.037048473 -515.7349 0 150500 -515.7349 -515.7349 -0.0020426039 -0.0004312972 -0.0055541756 -0.000142339 -515.7349 0 150600 -515.7349 -515.7349 -1.5363947e-06 4.0320927e-05 4.5193259e-05 -9.012337e-05 -515.7349 0 150700 -515.7349 -515.7349 1.9386387e-07 3.4813272e-07 9.7959329e-10 2.3247928e-07 -515.7349 0 150746 -515.7349 -515.7349 1.1968313e-08 4.2577155e-09 1.5713632e-08 1.5933593e-08 -515.7349 0 Loop time of 1.61627 on 1 procs for 882 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.734223374 -515.734896372 -515.734896372 Force two-norm initial, final = 0.333288 1.83639e-11 Force max component initial, final = 0.282787 1.26032e-11 Final line search alpha, max atom move = 1 1.26032e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3602 | 1.3602 | 1.3602 | 0.0 | 84.16 Neigh | 0.033157 | 0.033157 | 0.033157 | 0.0 | 2.05 Comm | 0.054227 | 0.054227 | 0.054227 | 0.0 | 3.36 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.07 Other | | 0.1674 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 150746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150746 -515.77589 -515.77589 -207.07494 78.33612 -204.49431 -495.06663 -515.77589 0 150800 -515.77713 -515.77713 -6.4274556 22.946256 -24.78421 -17.444413 -515.77713 0 150900 -515.77715 -515.77715 -1.2433267 -0.56860018 -4.2186786 1.0572986 -515.77715 0 151000 -515.77715 -515.77715 -1.274714 1.0808717 1.3284548 -6.2334685 -515.77715 0 151100 -515.77715 -515.77715 0.42800534 0.47791059 0.50747683 0.2986286 -515.77715 0 151194 -515.77715 -515.77715 -0.058415805 -0.07188865 -0.010644915 -0.092713851 -515.77715 0 Loop time of 0.925966 on 1 procs for 448 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.775892721 -515.777152094 -515.777152094 Force two-norm initial, final = 0.461371 9.35148e-05 Force max component initial, final = 0.391542 7.33268e-05 Final line search alpha, max atom move = 1 7.33268e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72102 | 0.72102 | 0.72102 | 0.0 | 77.87 Neigh | 0.053568 | 0.053568 | 0.053568 | 0.0 | 5.79 Comm | 0.026123 | 0.026123 | 0.026123 | 0.0 | 2.82 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.05 Other | | 0.1247 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151194 -515.82904 -515.82904 -261.63037 139.58912 -266.73587 -657.74437 -515.82904 0 151200 -515.83035 -515.83035 21.04265 27.34873 -2.435312 38.214531 -515.83035 0 151300 -515.83087 -515.83087 8.8805005 -7.3733737 17.600243 16.414632 -515.83087 0 151400 -515.83089 -515.83089 0.55895661 -0.55455868 0.030736785 2.2006917 -515.83089 0 151500 -515.83089 -515.83089 -0.3410903 0.1219474 -0.41188678 -0.73333152 -515.83089 0 151600 -515.83089 -515.83089 0.00094950673 -0.19662851 -0.057755331 0.25723236 -515.83089 0 151700 -515.83089 -515.83089 0.0068606122 0.0068520403 0.0057013869 0.0080284094 -515.83089 0 151800 -515.83089 -515.83089 -3.6402614e-05 -2.5085764e-05 -3.8864934e-05 -4.5257145e-05 -515.83089 0 151849 -515.83089 -515.83089 4.8423037e-07 -1.8198794e-06 1.09015e-05 -7.6289299e-06 -515.83089 0 Loop time of 1.14757 on 1 procs for 655 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.82903539 -515.83088973 -515.83088973 Force two-norm initial, final = 0.607735 1.06702e-08 Force max component initial, final = 0.520115 8.61923e-09 Final line search alpha, max atom move = 1 8.61923e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99397 | 0.99397 | 0.99397 | 0.0 | 86.62 Neigh | 0.035842 | 0.035842 | 0.035842 | 0.0 | 3.12 Comm | 0.040478 | 0.040478 | 0.040478 | 0.0 | 3.53 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.06 Other | | 0.07642 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151849 -515.88774 -515.88774 -269.66374 245.73967 -315.59504 -739.13585 -515.88774 0 151900 -515.88986 -515.88986 -112.46382 -114.85605 -144.91231 -77.623112 -515.88986 0 152000 -515.88991 -515.88991 1.4009606 1.3181153 1.2816549 1.6031118 -515.88991 0 152100 -515.88991 -515.88991 -0.21514418 -0.065078087 -0.17414831 -0.40620613 -515.88991 0 152200 -515.88991 -515.88991 -0.10852762 -0.067110945 -0.19001256 -0.068459341 -515.88991 0 152300 -515.88991 -515.88991 -0.00017552082 -0.00048094916 -0.00015546589 0.0001098526 -515.88991 0 152400 -515.88991 -515.88991 8.9494681e-07 0.00016824593 2.9132146e-05 -0.00019469324 -515.88991 0 152474 -515.88991 -515.88991 -4.227343e-08 1.3944321e-06 2.4404144e-06 -3.9616668e-06 -515.88991 0 Loop time of 0.782892 on 1 procs for 625 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.887741111 -515.889911981 -515.889911981 Force two-norm initial, final = 0.698922 4.13481e-09 Force max component initial, final = 0.584364 3.13229e-09 Final line search alpha, max atom move = 1 3.13229e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67135 | 0.67135 | 0.67135 | 0.0 | 85.75 Neigh | 0.027045 | 0.027045 | 0.027045 | 0.0 | 3.45 Comm | 0.017466 | 0.017466 | 0.017466 | 0.0 | 2.23 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.07 Other | | 0.06633 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152474 -515.94416 -515.94416 -215.59169 344.45138 -345.17267 -646.05376 -515.94416 0 152500 -515.94579 -515.94579 -23.865992 -68.686442 120.49694 -123.40848 -515.94579 0 152600 -515.94595 -515.94595 0.30137882 -2.3772888 -1.7651406 5.0465658 -515.94595 0 152700 -515.94595 -515.94595 1.0003288 1.5001015 0.71202238 0.78886248 -515.94595 0 152800 -515.94595 -515.94595 0.97204629 -0.40270791 2.2140563 1.1047904 -515.94595 0 152900 -515.94595 -515.94595 0.00050925066 -0.010046639 0.00024790939 0.011326481 -515.94595 0 153000 -515.94595 -515.94595 2.2083007e-06 9.5703727e-06 4.0228981e-05 -4.3174452e-05 -515.94595 0 153100 -515.94595 -515.94595 -1.0395186e-07 -3.054852e-08 -5.336898e-08 -2.2793809e-07 -515.94595 0 153161 -515.94595 -515.94595 5.7980903e-09 3.3848823e-08 -3.9624697e-09 -1.2492082e-08 -515.94595 0 Loop time of 0.863227 on 1 procs for 687 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.944155839 -515.945952921 -515.945952921 Force two-norm initial, final = 0.669974 2.93862e-11 Force max component initial, final = 0.510673 2.67464e-11 Final line search alpha, max atom move = 1 2.67464e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73662 | 0.73662 | 0.73662 | 0.0 | 85.33 Neigh | 0.032322 | 0.032322 | 0.032322 | 0.0 | 3.74 Comm | 0.019937 | 0.019937 | 0.019937 | 0.0 | 2.31 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.08 Other | | 0.07356 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153161 -515.9883 -515.9883 -170.59758 386.91313 -363.86029 -534.84558 -515.9883 0 153200 -515.9894 -515.9894 -17.722418 30.415557 -25.063396 -58.519415 -515.9894 0 153300 -515.9895 -515.9895 -2.6114747 0.81845945 -3.7801406 -4.872743 -515.9895 0 153400 -515.9895 -515.9895 -1.0125232 -0.89010616 -3.4400009 1.2925375 -515.9895 0 153500 -515.9895 -515.9895 -1.3361623 -0.79503243 -1.5704288 -1.6430258 -515.9895 0 153600 -515.9895 -515.9895 0.093260319 0.075381218 0.040270146 0.16412959 -515.9895 0 153667 -515.9895 -515.9895 -0.013212386 -0.0081551318 -0.061221708 0.029739683 -515.9895 0 Loop time of 0.715297 on 1 procs for 506 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.988296321 -515.989500368 -515.989500368 Force two-norm initial, final = 0.615527 5.46475e-05 Force max component initial, final = 0.422702 4.83859e-05 Final line search alpha, max atom move = 1 4.83859e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61281 | 0.61281 | 0.61281 | 0.0 | 85.67 Neigh | 0.021626 | 0.021626 | 0.021626 | 0.0 | 3.02 Comm | 0.014743 | 0.014743 | 0.014743 | 0.0 | 2.06 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.07 Other | | 0.06551 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 153667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153667 -516.01112 -516.01112 -67.958011 414.65486 -359.18806 -259.34083 -516.01112 0 153700 -516.01142 -516.01142 9.3352216 -3.7015488 22.535025 9.172189 -516.01142 0 153800 -516.01144 -516.01144 -1.8995788 -1.2809254 -4.940058 0.52224698 -516.01144 0 153900 -516.01144 -516.01144 -1.5762718 -1.8213234 -2.3843624 -0.52312942 -516.01144 0 154000 -516.01144 -516.01144 -0.59293121 -0.77708021 -0.85284163 -0.14887178 -516.01144 0 154100 -516.01144 -516.01144 -0.19828722 -0.00032511688 -0.24391616 -0.35062039 -516.01144 0 154200 -516.01144 -516.01144 -0.0053231274 -0.0012108038 -0.0068961568 -0.0078624217 -516.01144 0 154257 -516.01144 -516.01144 0.0021341799 0.0030940454 0.00082788233 0.0024806119 -516.01144 0 Loop time of 0.882141 on 1 procs for 590 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.011120021 -516.011438104 -516.011438104 Force two-norm initial, final = 0.485004 5.47158e-06 Force max component initial, final = 0.327668 2.44429e-06 Final line search alpha, max atom move = 1 2.44429e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74157 | 0.74157 | 0.74157 | 0.0 | 84.07 Neigh | 0.030156 | 0.030156 | 0.030156 | 0.0 | 3.42 Comm | 0.0177 | 0.0177 | 0.0177 | 0.0 | 2.01 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.07 Other | | 0.09192 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 154257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154257 -516.00196 -516.00196 47.797877 383.88193 -328.73877 88.25047 -516.00196 0 154300 -516.00206 -516.00206 1.6477058 0.27336108 1.4573336 3.2124226 -516.00206 0 154400 -516.00206 -516.00206 0.043066466 0.44101069 -0.14073805 -0.17107324 -516.00206 0 154460 -516.00206 -516.00206 0.001455122 0.001304032 0.0053252777 -0.0022639436 -516.00206 0 Loop time of 0.314752 on 1 procs for 203 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.001958034 -516.002063096 -516.002063096 Force two-norm initial, final = 0.407438 1.41538e-05 Force max component initial, final = 0.303334 4.20875e-06 Final line search alpha, max atom move = 1 4.20875e-06 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27715 | 0.27715 | 0.27715 | 0.0 | 88.05 Neigh | 0.0090296 | 0.0090296 | 0.0090296 | 0.0 | 2.87 Comm | 0.0069237 | 0.0069237 | 0.0069237 | 0.0 | 2.20 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.08 Other | | 0.02134 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154460 -515.95428 -515.95428 185.18454 313.95866 -275.44795 517.0429 -515.95428 0 154500 -515.95548 -515.95548 11.148961 17.214986 5.4019783 10.829919 -515.95548 0 154600 -515.95553 -515.95553 -0.24073848 -0.57025945 -0.26079546 0.10883949 -515.95553 0 154700 -515.95554 -515.95554 0.02396189 -1.0157661 1.3115935 -0.22394179 -515.95554 0 154800 -515.95554 -515.95554 0.2656228 0.37860126 0.29672166 0.12154547 -515.95554 0 154900 -515.95554 -515.95554 -0.0019799142 -0.004307727 -0.010568686 0.0089366705 -515.95554 0 154957 -515.95554 -515.95554 -0.0010427417 -0.0030944177 0.0035628121 -0.0035966195 -515.95554 0 Loop time of 0.760544 on 1 procs for 497 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.954277807 -515.955535909 -515.955535909 Force two-norm initial, final = 0.553794 5.07672e-06 Force max component initial, final = 0.408567 2.84191e-06 Final line search alpha, max atom move = 1 2.84191e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65251 | 0.65251 | 0.65251 | 0.0 | 85.80 Neigh | 0.017131 | 0.017131 | 0.017131 | 0.0 | 2.25 Comm | 0.025581 | 0.025581 | 0.025581 | 0.0 | 3.36 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.07 Other | | 0.0647 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154957 -515.8708 -515.8708 334.25425 230.69259 -201.09763 973.16779 -515.8708 0 155000 -515.87449 -515.87449 45.218471 33.832593 55.708555 46.114263 -515.87449 0 155100 -515.87471 -515.87471 -2.5442005 -2.5093339 -1.7526621 -3.3706056 -515.87471 0 155200 -515.87471 -515.87471 -1.6346972 -1.7786185 -1.8883857 -1.2370875 -515.87471 0 155300 -515.87471 -515.87471 -0.2780575 0.024190136 -0.1942831 -0.66407953 -515.87471 0 155400 -515.87471 -515.87471 0.048909839 0.11079358 -0.0092909539 0.045226893 -515.87471 0 155500 -515.87471 -515.87471 0.078590783 0.046251362 0.15907361 0.030447373 -515.87471 0 155600 -515.87471 -515.87471 0.034077812 0.089240238 0.12963266 -0.11663946 -515.87471 0 155700 -515.87471 -515.87471 -0.0025920484 0.021176656 -0.016133791 -0.01281901 -515.87471 0 155800 -515.87471 -515.87471 -3.5757088e-08 -7.9326741e-06 -6.5604191e-06 1.4385822e-05 -515.87471 0 155841 -515.87471 -515.87471 7.8547488e-06 8.4684378e-06 7.9925292e-06 7.1032795e-06 -515.87471 0 Loop time of 1.41384 on 1 procs for 884 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.870803407 -515.874710547 -515.874710547 Force two-norm initial, final = 0.86436 1.08511e-08 Force max component initial, final = 0.7691 6.69431e-09 Final line search alpha, max atom move = 1 6.69431e-09 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1988 | 1.1988 | 1.1988 | 0.0 | 84.79 Neigh | 0.053149 | 0.053149 | 0.053149 | 0.0 | 3.76 Comm | 0.045421 | 0.045421 | 0.045421 | 0.0 | 3.21 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.07 Other | | 0.1153 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 155841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155841 -515.76114 -515.76114 507.81344 166.94572 -101.72812 1458.2227 -515.76114 0 155900 -515.76857 -515.76857 27.340979 4.4113198 50.880998 26.730619 -515.76857 0 156000 -515.76879 -515.76879 -0.57523847 -0.41164034 -1.1700198 -0.14405522 -515.76879 0 156100 -515.76879 -515.76879 1.6288643 2.8292047 2.0693635 -0.011975315 -515.76879 0 156200 -515.76879 -515.76879 -0.018670506 0.49157264 0.11026885 -0.65785301 -515.76879 0 156300 -515.76879 -515.76879 -0.67230527 -0.71674923 -0.73565317 -0.56451342 -515.76879 0 156400 -515.76879 -515.76879 -0.0033623239 -0.0075661441 0.0038317099 -0.0063525376 -515.76879 0 156500 -515.76879 -515.76879 -0.018842317 -0.06875589 -0.040633826 0.052862764 -515.76879 0 156600 -515.76879 -515.76879 0.00017785352 -0.009135121 0.0037765743 0.0058921073 -515.76879 0 156700 -515.76879 -515.76879 -2.9709257e-08 -1.3013459e-06 -9.0039169e-07 2.1126098e-06 -515.76879 0 156800 -515.76879 -515.76879 -3.2343985e-09 -4.4804972e-09 -2.8837958e-09 -2.3389025e-09 -515.76879 0 156824 -515.76879 -515.76879 -3.0416412e-09 8.1085056e-09 -3.8508172e-09 -1.3382612e-08 -515.76879 0 Loop time of 1.53746 on 1 procs for 983 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.761139528 -515.768788871 -515.768788871 Force two-norm initial, final = 1.24012 1.40162e-11 Force max component initial, final = 1.15272 1.05778e-11 Final line search alpha, max atom move = 1 1.05778e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2355 | 1.2355 | 1.2355 | 0.0 | 80.36 Neigh | 0.08651 | 0.08651 | 0.08651 | 0.0 | 5.63 Comm | 0.039977 | 0.039977 | 0.039977 | 0.0 | 2.60 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.07 Other | | 0.1742 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 75 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 : 156824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156824 -515.63867 -515.63867 565.65206 15.808795 -71.72306 1752.8704 -515.63867 0 156900 -515.64881 -515.64881 -65.911358 -37.696409 -93.599795 -66.43787 -515.64881 0 157000 -515.64897 -515.64897 1.2704542 -0.14619738 -2.2372479 6.1948077 -515.64897 0 157100 -515.64897 -515.64897 -0.94817912 -2.0737791 -2.2546622 1.483904 -515.64897 0 157200 -515.64897 -515.64897 0.013914146 -0.074870269 -0.0252516 0.14186431 -515.64897 0 157300 -515.64897 -515.64897 0.0022648981 0.0095602556 -0.084201604 0.081436043 -515.64897 0 157400 -515.64897 -515.64897 -0.000522787 -0.00034716403 -0.00044134441 -0.00077985256 -515.64897 0 157500 -515.64897 -515.64897 7.0186605e-07 2.3182363e-06 2.9685404e-07 -5.0949222e-07 -515.64897 0 157600 -515.64897 -515.64897 -2.8560819e-08 -4.1646048e-08 -3.75939e-08 -6.4425091e-09 -515.64897 0 157691 -515.64897 -515.64897 -1.6321097e-08 2.9818464e-10 -1.8928723e-08 -3.0332754e-08 -515.64897 0 Loop time of 1.36141 on 1 procs for 867 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.638672456 -515.648968861 -515.648968861 Force two-norm initial, final = 1.47346 3.09109e-11 Force max component initial, final = 1.38616 2.39834e-11 Final line search alpha, max atom move = 1 2.39834e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.151 | 1.151 | 1.151 | 0.0 | 84.55 Neigh | 0.049068 | 0.049068 | 0.049068 | 0.0 | 3.60 Comm | 0.028594 | 0.028594 | 0.028594 | 0.0 | 2.10 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.07 Other | | 0.1316 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 99 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157691 -515.51379 -515.51379 617.58427 -36.395675 -7.0858495 1896.2343 -515.51379 0 157700 -515.52283 -515.52283 -303.87017 -451.31916 -217.28303 -243.00832 -515.52283 0 157800 -515.52501 -515.52501 0.85317714 0.0059528925 -0.063232903 2.6168114 -515.52501 0 157900 -515.52502 -515.52502 0.87544106 9.727175 1.1431154 -8.2439672 -515.52502 0 158000 -515.52502 -515.52502 -0.32080996 -0.6411947 -0.16614026 -0.15509492 -515.52502 0 158100 -515.52502 -515.52502 -0.014602116 0.24905291 -0.18830651 -0.10455275 -515.52502 0 158200 -515.52502 -515.52502 -0.00031168205 -0.00087469627 0.00065398502 -0.0007143349 -515.52502 0 158220 -515.52502 -515.52502 -1.8049469e-05 -0.00039266352 7.5171895e-05 0.00026334322 -515.52502 0 Loop time of 0.836113 on 1 procs for 529 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.513789142 -515.525023987 -515.525023987 Force two-norm initial, final = 1.58982 4.5543e-07 Force max component initial, final = 1.50018 3.10835e-07 Final line search alpha, max atom move = 1 3.10835e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70033 | 0.70033 | 0.70033 | 0.0 | 83.76 Neigh | 0.037255 | 0.037255 | 0.037255 | 0.0 | 4.46 Comm | 0.036879 | 0.036879 | 0.036879 | 0.0 | 4.41 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.06 Other | | 0.06099 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 158220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158220 -515.39426 -515.39426 630.68786 -49.96084 43.613897 1898.4105 -515.39426 0 158300 -515.40529 -515.40529 -68.88675 -97.455597 -42.326292 -66.87836 -515.40529 0 158400 -515.40537 -515.40537 2.6747618 -3.6456165 8.877711 2.7921909 -515.40537 0 158500 -515.40537 -515.40537 1.8451722 7.4697288 -5.7608657 3.8266536 -515.40537 0 158600 -515.40537 -515.40537 -0.016391582 0.094900063 -0.13762065 -0.006454163 -515.40537 0 158700 -515.40537 -515.40537 -6.1989805e-05 -8.6260071e-05 -3.1609309e-05 -6.8100037e-05 -515.40537 0 158800 -515.40537 -515.40537 -2.1449752e-07 2.3823679e-07 1.6978545e-06 -2.5795839e-06 -515.40537 0 158900 -515.40537 -515.40537 -2.7021264e-09 3.6805583e-08 -1.3124399e-08 -3.1787564e-08 -515.40537 0 158901 -515.40537 -515.40537 -1.1277256e-08 -1.9484257e-08 -3.862424e-08 2.427673e-08 -515.40537 0 Loop time of 0.79135 on 1 procs for 681 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.394259696 -515.405372493 -515.405372493 Force two-norm initial, final = 1.59114 4.07345e-11 Force max component initial, final = 1.50257 3.05834e-11 Final line search alpha, max atom move = 1 3.05834e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68004 | 0.68004 | 0.68004 | 0.0 | 85.93 Neigh | 0.032223 | 0.032223 | 0.032223 | 0.0 | 4.07 Comm | 0.02013 | 0.02013 | 0.02013 | 0.0 | 2.54 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.09 Other | | 0.05813 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 75 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158901 -515.28634 -515.28634 580.99068 -92.470261 41.481662 1793.9606 -515.28634 0 159000 -515.296 -515.296 -15.784349 7.9747617 -68.569161 13.241352 -515.296 0 159100 -515.29601 -515.29601 3.4965389 2.8665544 5.4322653 2.1907969 -515.29601 0 159200 -515.29602 -515.29602 4.0517482 6.32539 2.3557436 3.474111 -515.29602 0 159300 -515.29602 -515.29602 1.0391307 1.1642253 1.5317197 0.42144724 -515.29602 0 159400 -515.29602 -515.29602 0.3197016 0.40726193 0.6643678 -0.11252491 -515.29602 0 159500 -515.29602 -515.29602 0.05580457 -0.00087295488 0.0073258913 0.16096077 -515.29602 0 159600 -515.29602 -515.29602 0.029956792 -0.035333234 0.05144588 0.073757731 -515.29602 0 159700 -515.29602 -515.29602 0.021977475 0.046785646 0.02801863 -0.0088718516 -515.29602 0 159800 -515.29602 -515.29602 0.0001825481 0.0002414331 -4.9179752e-05 0.00035539095 -515.29602 0 159822 -515.29602 -515.29602 0.00010482801 0.00011786381 0.00010661229 9.0007932e-05 -515.29602 0 Loop time of 1.4025 on 1 procs for 921 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.286337792 -515.296018218 -515.296018218 Force two-norm initial, final = 1.50297 1.85107e-07 Force max component initial, final = 1.42056 9.33832e-08 Final line search alpha, max atom move = 1 9.33832e-08 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.202 | 1.202 | 1.202 | 0.0 | 85.70 Neigh | 0.042997 | 0.042997 | 0.042997 | 0.0 | 3.07 Comm | 0.027712 | 0.027712 | 0.027712 | 0.0 | 1.98 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.07 Other | | 0.1286 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 159822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159822 -515.19001 -515.19001 484.83343 -153.31517 1.9889886 1605.8265 -515.19001 0 159900 -515.19761 -515.19761 -3.955672 -22.693708 134.05599 -123.2293 -515.19761 0 160000 -515.19771 -515.19771 0.22495114 4.2871647 -9.9279411 6.3156298 -515.19771 0 160100 -515.19772 -515.19772 1.5914858 2.5839227 2.4905189 -0.29998412 -515.19772 0 160200 -515.19772 -515.19772 -1.4282795 -0.22617219 -2.5469204 -1.5117459 -515.19772 0 160300 -515.19772 -515.19772 -0.0015199025 -0.0015512628 -0.00023746214 -0.0027709826 -515.19772 0 160328 -515.19772 -515.19772 -0.00018864216 7.6439466e-05 -0.00016566514 -0.00047670079 -515.19772 0 Loop time of 1.17583 on 1 procs for 506 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.190012847 -515.197716039 -515.197716039 Force two-norm initial, final = 1.34775 1.59462e-06 Force max component initial, final = 1.27214 4.03604e-07 Final line search alpha, max atom move = 1 4.03604e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99093 | 0.99093 | 0.99093 | 0.0 | 84.28 Neigh | 0.087011 | 0.087011 | 0.087011 | 0.0 | 7.40 Comm | 0.017991 | 0.017991 | 0.017991 | 0.0 | 1.53 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.05 Other | | 0.07921 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160328 -515.10624 -515.10624 434.41712 -127.00444 15.680402 1414.5754 -515.10624 0 160400 -515.11208 -515.11208 -88.019453 -86.525584 -183.24738 5.7146071 -515.11208 0 160500 -515.11219 -515.11219 10.26539 11.545914 0.45418635 18.79607 -515.11219 0 160600 -515.1122 -515.1122 -0.64193146 -1.89071 -0.25798243 0.22289802 -515.1122 0 160700 -515.1122 -515.1122 -0.43210038 -3.4903517 0.72578188 1.4682687 -515.1122 0 160800 -515.1122 -515.1122 -0.31547761 0.0032564341 -0.56407165 -0.38561763 -515.1122 0 160900 -515.1122 -515.1122 -0.11811289 -0.30227788 -0.021299039 -0.030761766 -515.1122 0 161000 -515.1122 -515.1122 -0.015702066 -0.012706361 -0.017845141 -0.016554695 -515.1122 0 161008 -515.1122 -515.1122 -0.014196138 -0.020630135 -0.01446616 -0.0074921203 -515.1122 0 Loop time of 0.820277 on 1 procs for 680 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.106239486 -515.112202438 -515.112202438 Force two-norm initial, final = 1.18588 3.67116e-05 Force max component initial, final = 1.12105 1.63564e-05 Final line search alpha, max atom move = 1 1.63564e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.695 | 0.695 | 0.695 | 0.0 | 84.73 Neigh | 0.041395 | 0.041395 | 0.041395 | 0.0 | 5.05 Comm | 0.021695 | 0.021695 | 0.021695 | 0.0 | 2.64 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.09 Other | | 0.06132 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 161008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161008 -515.03631 -515.03631 379.77386 -85.252441 24.910022 1199.664 -515.03631 0 161100 -515.04061 -515.04061 8.9577496 13.264277 7.1867794 6.4221926 -515.04061 0 161200 -515.04062 -515.04062 -0.44592335 1.0897423 -3.0677798 0.64026747 -515.04062 0 161300 -515.04062 -515.04062 0.49922167 0.0086114722 0.72090067 0.76815288 -515.04062 0 161400 -515.04062 -515.04062 0.20414961 0.46765566 0.19415748 -0.049364313 -515.04062 0 161500 -515.04062 -515.04062 0.039098884 -0.009866485 0.077019541 0.050143596 -515.04062 0 161600 -515.04062 -515.04062 0.13096431 -0.17200521 0.25414144 0.31075669 -515.04062 0 161700 -515.04062 -515.04062 0.083531573 0.052519988 0.18337799 0.014696739 -515.04062 0 161759 -515.04062 -515.04062 -0.0031654482 -0.0028413801 -0.0039393575 -0.0027156071 -515.04062 0 Loop time of 1.44449 on 1 procs for 751 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.036314328 -515.040621113 -515.040621113 Force two-norm initial, final = 1.00397 6.95097e-06 Force max component initial, final = 0.951065 3.12395e-06 Final line search alpha, max atom move = 1 3.12395e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2958 | 1.2958 | 1.2958 | 0.0 | 89.70 Neigh | 0.027324 | 0.027324 | 0.027324 | 0.0 | 1.89 Comm | 0.024665 | 0.024665 | 0.024665 | 0.0 | 1.71 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.06 Other | | 0.09571 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161759 -514.98069 -514.98069 325.84455 -29.562897 31.8472 975.24934 -514.98069 0 161800 -514.98344 -514.98344 113.91177 71.480333 108.29306 161.96191 -514.98344 0 161900 -514.98356 -514.98356 0.34199633 0.78697728 2.2434455 -2.0044338 -514.98356 0 162000 -514.98356 -514.98356 0.043677352 -0.0051262486 0.20803513 -0.071876829 -514.98356 0 162100 -514.98356 -514.98356 0.025073466 0.021072982 0.0782616 -0.024114183 -514.98356 0 162200 -514.98356 -514.98356 0.0015039785 -0.0035144088 0.003135884 0.0048904604 -514.98356 0 162264 -514.98356 -514.98356 0.00040833255 0.00020327663 0.00080759682 0.00021412419 -514.98356 0 Loop time of 0.548243 on 1 procs for 505 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 = -514.980688729 -514.983562238 -514.983562238 Force two-norm initial, final = 0.814555 1.05439e-06 Force max component initial, final = 0.773393 6.40607e-07 Final line search alpha, max atom move = 1 6.40607e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45692 | 0.45692 | 0.45692 | 0.0 | 83.34 Neigh | 0.031163 | 0.031163 | 0.031163 | 0.0 | 5.68 Comm | 0.015853 | 0.015853 | 0.015853 | 0.0 | 2.89 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.10 Other | | 0.04369 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 162264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162264 -514.93966 -514.93966 275.98923 39.534758 37.666934 750.76598 -514.93966 0 162300 -514.94129 -514.94129 -2.4470233 -9.2553656 -6.8512725 8.7655681 -514.94129 0 162400 -514.94138 -514.94138 -0.6740837 1.9360539 -2.402629 -1.5556759 -514.94138 0 162500 -514.94138 -514.94138 0.39881713 0.21537003 0.35696506 0.6241163 -514.94138 0 162600 -514.94138 -514.94138 0.023367018 -0.0056534814 0.090981924 -0.015227389 -514.94138 0 162611 -514.94138 -514.94138 -0.019839031 -0.0053225164 0.013911657 -0.068106235 -514.94138 0 Loop time of 0.460223 on 1 procs for 347 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.939658684 -514.941384591 -514.941384591 Force two-norm initial, final = 0.627769 5.9966e-05 Force max component initial, final = 0.595533 5.40247e-05 Final line search alpha, max atom move = 1 5.40247e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39431 | 0.39431 | 0.39431 | 0.0 | 85.68 Neigh | 0.026684 | 0.026684 | 0.026684 | 0.0 | 5.80 Comm | 0.010746 | 0.010746 | 0.010746 | 0.0 | 2.34 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.08 Other | | 0.02805 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 162611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162611 -514.91354 -514.91354 217.32796 97.40729 33.369062 521.20752 -514.91354 0 162700 -514.91438 -514.91438 15.954185 9.1175136 23.545652 15.199389 -514.91438 0 162800 -514.91438 -514.91438 -1.2470364 -1.0450652 -0.79427962 -1.9017645 -514.91438 0 162900 -514.91438 -514.91438 -0.76547526 -1.1898245 -0.32767553 -0.77892577 -514.91438 0 163000 -514.91438 -514.91438 0.14056675 0.32589154 -0.37275235 0.46856105 -514.91438 0 163100 -514.91438 -514.91438 0.0060402489 0.049227808 -0.024431344 -0.0066757175 -514.91438 0 163165 -514.91438 -514.91438 -0.0025554063 -0.0019730975 -0.0026839114 -0.0030092099 -514.91438 0 Loop time of 0.589007 on 1 procs for 554 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.913536083 -514.914382921 -514.914382921 Force two-norm initial, final = 0.442243 4.02769e-06 Force max component initial, final = 0.413533 2.38761e-06 Final line search alpha, max atom move = 1 2.38761e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48981 | 0.48981 | 0.48981 | 0.0 | 83.16 Neigh | 0.02509 | 0.02509 | 0.02509 | 0.0 | 4.26 Comm | 0.016134 | 0.016134 | 0.016134 | 0.0 | 2.74 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.10 Other | | 0.05733 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 163165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163165 -514.90082 -514.90082 50.340824 -43.445435 -23.834648 218.30255 -514.90082 0 163200 -514.90096 -514.90096 -0.079497868 -4.9042902 -0.47008846 5.1358851 -514.90096 0 163300 -514.90097 -514.90097 -0.079338202 0.62751013 -0.53944634 -0.32607839 -514.90097 0 163400 -514.90097 -514.90097 -0.014627543 -0.022670667 0.0067442682 -0.02795623 -514.90097 0 163478 -514.90097 -514.90097 -0.063827978 -0.052237919 -0.098333678 -0.040912337 -514.90097 0 Loop time of 0.317921 on 1 procs for 313 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 = -514.900817952 -514.900972714 -514.900972714 Force two-norm initial, final = 0.186543 0.000113399 Force max component initial, final = 0.173234 7.80372e-05 Final line search alpha, max atom move = 1 7.80372e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26982 | 0.26982 | 0.26982 | 0.0 | 84.87 Neigh | 0.013469 | 0.013469 | 0.013469 | 0.0 | 4.24 Comm | 0.0088799 | 0.0088799 | 0.0088799 | 0.0 | 2.79 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.10 Other | | 0.02538 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 163478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163478 -514.90027 -514.90027 1.476617 6.7193261 -10.74243 8.4529548 -514.90027 0 163500 -514.90027 -514.90027 0.044391415 0.27517395 -0.078726443 -0.063273266 -514.90027 0 163600 -514.90027 -514.90027 -0.0015890126 -0.0013705893 -0.0034587499 6.2301404e-05 -514.90027 0 163700 -514.90027 -514.90027 0.0011317065 0.0018777811 0.00028854191 0.0012287965 -514.90027 0 163773 -514.90027 -514.90027 -2.1014343e-05 1.8865827e-05 -3.9505032e-05 -4.2403823e-05 -514.90027 0 Loop time of 0.267062 on 1 procs for 295 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 = -514.900269276 -514.900269594 -514.900269594 Force two-norm initial, final = 0.0123573 4.91083e-08 Force max component initial, final = 0.00852512 3.36513e-08 Final line search alpha, max atom move = 1 3.36513e-08 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23295 | 0.23295 | 0.23295 | 0.0 | 87.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069718 | 0.0069718 | 0.0069718 | 0.0 | 2.61 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.10 Other | | 0.02683 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 163773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163773 -514.91216 -514.91216 -45.531599 56.536348 2.7208623 -195.85201 -514.91216 0 163800 -514.91228 -514.91228 -1.043929 0.99786599 -2.0433346 -2.0863185 -514.91228 0 163900 -514.91229 -514.91229 -1.6328603 0.30260542 -1.8058074 -3.3953788 -514.91229 0 164000 -514.91229 -514.91229 0.053295952 0.075431733 -0.13574601 0.22020213 -514.91229 0 164100 -514.91229 -514.91229 0.009432668 0.022948159 -0.0039434297 0.0092932741 -514.91229 0 164101 -514.91229 -514.91229 -0.0033637935 -0.011266526 0.0019439192 -0.00076877328 -514.91229 0 Loop time of 0.355542 on 1 procs for 328 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.912161439 -514.912288351 -514.912288351 Force two-norm initial, final = 0.169496 1.59734e-05 Force max component initial, final = 0.155427 8.94042e-06 Final line search alpha, max atom move = 1 8.94042e-06 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29226 | 0.29226 | 0.29226 | 0.0 | 82.20 Neigh | 0.012683 | 0.012683 | 0.012683 | 0.0 | 3.57 Comm | 0.021678 | 0.021678 | 0.021678 | 0.0 | 6.10 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.08 Other | | 0.02854 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 164101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164101 -514.93702 -514.93702 -195.19796 -59.47144 -55.140449 -470.98199 -514.93702 0 164200 -514.93775 -514.93775 -1.2372721 -2.349897 -1.9591464 0.59722713 -514.93775 0 164300 -514.93775 -514.93775 0.51284836 0.64550746 0.93775081 -0.044713189 -514.93775 0 164400 -514.93775 -514.93775 0.033579454 -0.035694038 0.085002854 0.051429546 -514.93775 0 164491 -514.93775 -514.93775 0.0011644885 0.010316096 -0.0051329914 -0.0016896395 -514.93775 0 Loop time of 0.390262 on 1 procs for 390 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 = -514.937015948 -514.937749647 -514.937749647 Force two-norm initial, final = 0.397998 1.71866e-05 Force max component initial, final = 0.373751 8.18519e-06 Final line search alpha, max atom move = 1 8.18519e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32551 | 0.32551 | 0.32551 | 0.0 | 83.41 Neigh | 0.022323 | 0.022323 | 0.022323 | 0.0 | 5.72 Comm | 0.011182 | 0.011182 | 0.011182 | 0.0 | 2.87 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.09 Other | | 0.03084 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 164491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164491 -514.97687 -514.97687 -259.0154 -36.885786 -58.255945 -681.90446 -514.97687 0 164500 -514.97808 -514.97808 295.71747 376.99136 127.42055 382.74051 -514.97808 0 164600 -514.97843 -514.97843 5.876356 5.4501371 7.1496415 5.0292895 -514.97843 0 164700 -514.97844 -514.97844 3.3139225 2.5890787 4.4142249 2.938464 -514.97844 0 164800 -514.97844 -514.97844 0.27574176 -0.70673713 0.93066299 0.60329941 -514.97844 0 164900 -514.97844 -514.97844 0.010022737 -0.0068692655 0.022012323 0.014925155 -514.97844 0 164980 -514.97844 -514.97844 7.0033094e-05 6.7671529e-05 0.0011345675 -0.0009921397 -514.97844 0 Loop time of 0.482087 on 1 procs for 489 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.976872022 -514.978435821 -514.978435821 Force two-norm initial, final = 0.57168 3.05877e-06 Force max component initial, final = 0.541041 9.00007e-07 Final line search alpha, max atom move = 1 9.00007e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40803 | 0.40803 | 0.40803 | 0.0 | 84.64 Neigh | 0.022889 | 0.022889 | 0.022889 | 0.0 | 4.75 Comm | 0.013381 | 0.013381 | 0.013381 | 0.0 | 2.78 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.09 Other | | 0.03725 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 164980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164980 -515.03155 -515.03155 -296.95271 30.461558 -52.346293 -868.97341 -515.03155 0 165000 -515.03386 -515.03386 -4.8438154 -7.7064868 6.8276175 -13.652577 -515.03386 0 165100 -515.03414 -515.03414 4.2024485 -4.5328301 21.241115 -4.1009391 -515.03414 0 165200 -515.03414 -515.03414 -0.9025759 -1.5310687 0.69908189 -1.8757409 -515.03414 0 165300 -515.03414 -515.03414 -1.5138346 -1.378407 -0.5286971 -2.6343996 -515.03414 0 165400 -515.03414 -515.03414 -0.15131827 -0.29975442 0.40082407 -0.55502446 -515.03414 0 165462 -515.03414 -515.03414 -0.0027920988 0.0012434624 -0.0063090577 -0.0033107011 -515.03414 0 Loop time of 0.507836 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 = -515.031552081 -515.03414174 -515.03414174 Force two-norm initial, final = 0.727304 2.44273e-05 Force max component initial, final = 0.689314 6.25228e-06 Final line search alpha, max atom move = 1 6.25228e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42265 | 0.42265 | 0.42265 | 0.0 | 83.23 Neigh | 0.02621 | 0.02621 | 0.02621 | 0.0 | 5.16 Comm | 0.015055 | 0.015055 | 0.015055 | 0.0 | 2.96 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.10 Other | | 0.04328 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 165462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165462 -515.10068 -515.10068 -336.44734 84.569178 -45.524548 -1048.3867 -515.10068 0 165500 -515.10427 -515.10427 -3.3118082 -56.227975 12.15289 34.13966 -515.10427 0 165600 -515.10453 -515.10453 -0.92192693 -9.2058335 0.56101729 5.8790355 -515.10453 0 165700 -515.10453 -515.10453 1.276593 2.8849414 0.84776876 0.097068822 -515.10453 0 165800 -515.10453 -515.10453 1.358247 4.0392348 2.811949 -2.7764427 -515.10453 0 165900 -515.10453 -515.10453 0.044727582 -0.0068427805 -0.68500591 0.82603144 -515.10453 0 166000 -515.10453 -515.10453 0.28391643 0.088565322 0.37916257 0.38402139 -515.10453 0 166100 -515.10453 -515.10453 -0.01047938 -0.026671427 0.036045246 -0.040811959 -515.10453 0 166200 -515.10453 -515.10453 -0.00025815715 0.00035546434 -0.0013027242 0.00017278843 -515.10453 0 166248 -515.10453 -515.10453 0.00047248891 0.00027689913 0.00023464821 0.00090591939 -515.10453 0 Loop time of 0.926257 on 1 procs for 786 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.100682578 -515.104532762 -515.104532762 Force two-norm initial, final = 0.879511 1.21934e-06 Force max component initial, final = 0.831415 7.18459e-07 Final line search alpha, max atom move = 1 7.18459e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78997 | 0.78997 | 0.78997 | 0.0 | 85.29 Neigh | 0.046129 | 0.046129 | 0.046129 | 0.0 | 4.98 Comm | 0.024053 | 0.024053 | 0.024053 | 0.0 | 2.60 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.09 Other | | 0.06514 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 166248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166248 -515.18377 -515.18377 -381.23278 122.57069 -36.977881 -1229.2911 -515.18377 0 166300 -515.18885 -515.18885 -32.946294 -0.066560318 68.981034 -167.75335 -515.18885 0 166400 -515.18906 -515.18906 -0.7291068 -1.9669957 -0.3512733 0.13094859 -515.18906 0 166500 -515.18906 -515.18906 3.0548332 2.9379978 3.5104235 2.7160783 -515.18906 0 166600 -515.18906 -515.18906 -0.032632106 -0.084120444 -0.039247762 0.025471888 -515.18906 0 166700 -515.18906 -515.18906 0.0004807486 0.00053392626 0.00059325573 0.00031506381 -515.18906 0 166800 -515.18906 -515.18906 6.2001913e-07 3.9404611e-06 -6.5767872e-07 -1.422725e-06 -515.18906 0 166845 -515.18906 -515.18906 -7.869246e-08 1.4847917e-07 1.7810178e-07 -5.6265832e-07 -515.18906 0 Loop time of 0.613101 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.183767142 -515.18905794 -515.18905794 Force two-norm initial, final = 1.03229 7.73564e-10 Force max component initial, final = 0.974585 4.46105e-10 Final line search alpha, max atom move = 1 4.46105e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50466 | 0.50466 | 0.50466 | 0.0 | 82.31 Neigh | 0.039323 | 0.039323 | 0.039323 | 0.0 | 6.41 Comm | 0.018208 | 0.018208 | 0.018208 | 0.0 | 2.97 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.10 Other | | 0.0502 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166845 -515.27965 -515.27965 -454.86674 127.92026 -25.347091 -1467.1734 -515.27965 0 166900 -515.28639 -515.28639 11.513196 89.806805 -154.12311 98.855891 -515.28639 0 167000 -515.28664 -515.28664 -0.98368163 -1.2291594 -1.9495281 0.22764254 -515.28664 0 167100 -515.28664 -515.28664 -1.3373226 0.03149627 -1.0802738 -2.9631904 -515.28664 0 167200 -515.28664 -515.28664 0.31794065 -0.11178701 0.43205937 0.63354959 -515.28664 0 167300 -515.28664 -515.28664 -0.011765011 0.035648583 -0.032887967 -0.038055648 -515.28664 0 167400 -515.28664 -515.28664 -9.8507713e-05 -0.0010716396 0.00033675563 0.00043936086 -515.28664 0 167500 -515.28664 -515.28664 -4.3320371e-05 -3.5023107e-05 -5.428242e-05 -4.0655585e-05 -515.28664 0 167530 -515.28664 -515.28664 -1.1576558e-05 -4.9160266e-06 -2.1551833e-05 -8.2618155e-06 -515.28664 0 Loop time of 1.26492 on 1 procs for 685 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.279645512 -515.286641135 -515.286641135 Force two-norm initial, final = 1.22571 1.8767e-08 Force max component initial, final = 1.16278 1.70747e-08 Final line search alpha, max atom move = 1 1.70747e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0638 | 1.0638 | 1.0638 | 0.0 | 84.10 Neigh | 0.063641 | 0.063641 | 0.063641 | 0.0 | 5.03 Comm | 0.052254 | 0.052254 | 0.052254 | 0.0 | 4.13 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.06 Other | | 0.08433 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 167530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167530 -515.38646 -515.38646 -534.81545 88.584441 -18.701857 -1674.3289 -515.38646 0 167600 -515.3954 -515.3954 9.808923 12.812026 -7.5783391 24.193083 -515.3954 0 167700 -515.39555 -515.39555 -5.8611926 3.4506695 -2.7191004 -18.315147 -515.39555 0 167800 -515.39555 -515.39555 -5.1334014 -3.8386126 -5.9949648 -5.5666267 -515.39555 0 167900 -515.39555 -515.39555 -0.73049858 -2.5966604 -0.41034333 0.81550802 -515.39555 0 168000 -515.39555 -515.39555 -0.020804035 0.12805905 -0.10570415 -0.084767001 -515.39555 0 168087 -515.39555 -515.39555 0.011477125 0.0081081073 0.0069615932 0.019361673 -515.39555 0 Loop time of 0.645354 on 1 procs for 557 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.386458345 -515.395554194 -515.395554194 Force two-norm initial, final = 1.39236 2.00149e-05 Force max component initial, final = 1.32647 1.53405e-05 Final line search alpha, max atom move = 1 1.53405e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4929 | 0.4929 | 0.4929 | 0.0 | 76.38 Neigh | 0.059085 | 0.059085 | 0.059085 | 0.0 | 9.16 Comm | 0.01782 | 0.01782 | 0.01782 | 0.0 | 2.76 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.09 Other | | 0.0749 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 168087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168087 -515.50597 -515.50597 -716.3815 -52.160029 -81.641015 -2015.3435 -515.50597 0 168100 -515.51564 -515.51564 -127.25842 -1.8875452 -358.15668 -21.731024 -515.51564 0 168200 -515.51832 -515.51832 -3.4335882 -38.181262 19.480931 8.3995668 -515.51832 0 168300 -515.51837 -515.51837 -2.236153 -2.9744506 -1.3091401 -2.4248682 -515.51837 0 168400 -515.51837 -515.51837 -0.17979209 -0.22364386 -0.0045916553 -0.31114077 -515.51837 0 168500 -515.51837 -515.51837 0.012392393 0.0026192978 0.075983745 -0.041425864 -515.51837 0 168600 -515.51837 -515.51837 0.00012830007 0.00014788511 0.00012482885 0.00011218625 -515.51837 0 168627 -515.51837 -515.51837 -7.1164435e-05 -0.00010280389 -4.4362189e-05 -6.6327222e-05 -515.51837 0 Loop time of 0.553761 on 1 procs for 540 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 = -515.505969936 -515.518369152 -515.518369152 Force two-norm initial, final = 1.66568 1.14329e-07 Force max component initial, final = 1.59591 8.13514e-08 Final line search alpha, max atom move = 1 8.13514e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45959 | 0.45959 | 0.45959 | 0.0 | 82.99 Neigh | 0.030741 | 0.030741 | 0.030741 | 0.0 | 5.55 Comm | 0.016536 | 0.016536 | 0.016536 | 0.0 | 2.99 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.10 Other | | 0.04621 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 168627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168627 -515.63795 -515.63795 -686.85266 -38.421486 -26.928659 -1995.2078 -515.63795 0 168700 -515.65014 -515.65014 17.922536 19.307522 14.41366 20.046425 -515.65014 0 168800 -515.65029 -515.65029 -17.800189 -12.393655 -16.419169 -24.587742 -515.65029 0 168900 -515.65029 -515.65029 0.88442927 1.3393367 0.62407357 0.68987757 -515.65029 0 169000 -515.65029 -515.65029 -0.33473252 -0.12055515 -0.61591319 -0.26772923 -515.65029 0 169100 -515.65029 -515.65029 -0.019631712 -0.027438485 -0.027063378 -0.0043932718 -515.65029 0 169178 -515.65029 -515.65029 -0.0022998076 -0.00034713743 -0.0034207499 -0.0031315354 -515.65029 0 Loop time of 0.683773 on 1 procs for 551 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.637947275 -515.650290745 -515.650290745 Force two-norm initial, final = 1.65122 4.72313e-06 Force max component initial, final = 1.57907 2.70595e-06 Final line search alpha, max atom move = 1 2.70595e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56986 | 0.56986 | 0.56986 | 0.0 | 83.34 Neigh | 0.035748 | 0.035748 | 0.035748 | 0.0 | 5.23 Comm | 0.016592 | 0.016592 | 0.016592 | 0.0 | 2.43 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.08 Other | | 0.06095 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 169178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169178 -515.76999 -515.76999 -633.01615 -64.51881 39.283145 -1873.8128 -515.76999 0 169200 -515.77975 -515.77975 -12.972734 -7.0907126 66.65247 -98.479961 -515.77975 0 169300 -515.781 -515.781 -9.6712339 -38.655204 1.7196132 7.9218887 -515.781 0 169400 -515.78101 -515.78101 -0.14370119 1.3969726 -2.9414234 1.1133473 -515.78101 0 169500 -515.78101 -515.78101 0.23944663 0.085342262 0.28213809 0.35085955 -515.78101 0 169600 -515.78101 -515.78101 -0.00076346376 -0.0021500638 -0.0019951912 0.0018548638 -515.78101 0 169700 -515.78101 -515.78101 -0.001849086 -0.0015293581 -0.0024451943 -0.0015727056 -515.78101 0 169776 -515.78101 -515.78101 -1.0917132e-05 -1.3321409e-05 -8.0185461e-05 6.0755475e-05 -515.78101 0 Loop time of 0.784897 on 1 procs for 598 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.769987394 -515.781013871 -515.781013871 Force two-norm initial, final = 1.55431 2.1673e-07 Force max component initial, final = 1.48223 6.33992e-08 Final line search alpha, max atom move = 1 6.33992e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68454 | 0.68454 | 0.68454 | 0.0 | 87.21 Neigh | 0.036218 | 0.036218 | 0.036218 | 0.0 | 4.61 Comm | 0.017257 | 0.017257 | 0.017257 | 0.0 | 2.20 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.07 Other | | 0.04619 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169776 -515.89047 -515.89047 -605.59015 -211.50018 57.157626 -1662.4279 -515.89047 0 169800 -515.89836 -515.89836 -119.5339 -158.78111 -30.67035 -169.15024 -515.89836 0 169900 -515.8992 -515.8992 11.846061 14.799632 16.165035 4.5735175 -515.8992 0 170000 -515.89923 -515.89923 1.5718782 0.85401119 0.61346351 3.2481599 -515.89923 0 170100 -515.89924 -515.89924 1.5954805 2.6124543 1.269226 0.90476129 -515.89924 0 170200 -515.89924 -515.89924 0.073369354 -0.053287931 0.051513701 0.22188229 -515.89924 0 170300 -515.89924 -515.89924 0.0053435771 -0.080205168 0.013284594 0.082951305 -515.89924 0 170336 -515.89924 -515.89924 0.014133895 -0.0005167206 0.047975891 -0.0050574857 -515.89924 0 Loop time of 0.833104 on 1 procs for 560 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.890471804 -515.89923654 -515.89923654 Force two-norm initial, final = 1.39097 3.94412e-05 Force max component initial, final = 1.31442 3.79157e-05 Final line search alpha, max atom move = 1 3.79157e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6656 | 0.6656 | 0.6656 | 0.0 | 79.89 Neigh | 0.042603 | 0.042603 | 0.042603 | 0.0 | 5.11 Comm | 0.04906 | 0.04906 | 0.04906 | 0.0 | 5.89 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.08 Other | | 0.07504 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 170336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170336 -515.98751 -515.98751 -465.36793 -277.21694 158.11904 -1277.0059 -515.98751 0 170400 -515.99252 -515.99252 -19.368342 8.0870127 33.709084 -99.901124 -515.99252 0 170500 -515.99266 -515.99266 -1.4069781 5.5430783 -0.83127285 -8.9327396 -515.99266 0 170600 -515.99266 -515.99266 0.26411314 0.09828541 0.16444 0.529614 -515.99266 0 170700 -515.99266 -515.99266 -0.29858123 -0.22735306 -0.4204047 -0.24798592 -515.99266 0 170800 -515.99266 -515.99266 -0.056817788 -0.058838638 -0.08015603 -0.031458695 -515.99266 0 170900 -515.99266 -515.99266 0.03652193 0.045207206 -0.0036033564 0.067961941 -515.99266 0 171000 -515.99266 -515.99266 0.0015307081 0.0034829096 0.0095065774 -0.0083973626 -515.99266 0 171100 -515.99266 -515.99266 -1.1196521e-05 -0.0020674701 0.0013728939 0.0006609866 -515.99266 0 171136 -515.99266 -515.99266 -1.2572991e-06 -8.6622323e-06 7.1338428e-06 -2.2435078e-06 -515.99266 0 Loop time of 1.17796 on 1 procs for 800 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.987513218 -515.992663449 -515.992663449 Force two-norm initial, final = 1.09092 2.31238e-08 Force max component initial, final = 1.00927 6.84399e-09 Final line search alpha, max atom move = 1 6.84399e-09 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96369 | 0.96369 | 0.96369 | 0.0 | 81.81 Neigh | 0.061755 | 0.061755 | 0.061755 | 0.0 | 5.24 Comm | 0.030351 | 0.030351 | 0.030351 | 0.0 | 2.58 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.08 Other | | 0.121 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171136 -516.04839 -516.04839 -293.24332 -355.70317 259.32871 -783.35551 -516.04839 0 171200 -516.05028 -516.05028 -9.5944581 -18.682894 -8.6455914 -1.4548891 -516.05028 0 171300 -516.05031 -516.05031 4.7935384 8.2725506 2.7620491 3.3460154 -516.05031 0 171400 -516.05032 -516.05032 1.1824716 1.4197841 0.43830465 1.6893259 -516.05032 0 171497 -516.05032 -516.05032 0.074945868 0.065653385 0.095296801 0.063887416 -516.05032 0 Loop time of 0.480972 on 1 procs for 361 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.048387163 -516.050315392 -516.050315392 Force two-norm initial, final = 0.73842 0.00012359 Force max component initial, final = 0.618933 7.52691e-05 Final line search alpha, max atom move = 1 7.52691e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39459 | 0.39459 | 0.39459 | 0.0 | 82.04 Neigh | 0.041139 | 0.041139 | 0.041139 | 0.0 | 8.55 Comm | 0.011859 | 0.011859 | 0.011859 | 0.0 | 2.47 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.08 Other | | 0.03294 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 171497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171497 -516.06757 -516.06757 -107.64599 -422.98578 346.22908 -246.18126 -516.06757 0 171500 -516.06765 -516.06765 1.559734 162.44952 -9.461108 -148.30921 -516.06765 0 171600 -516.0678 -516.0678 -10.127476 -20.336771 0.02194668 -10.067603 -516.0678 0 171700 -516.0678 -516.0678 -0.04852682 -0.16441815 -0.15489364 0.17373134 -516.0678 0 171800 -516.0678 -516.0678 -0.026429751 -0.032660489 -0.15383549 0.10720672 -516.0678 0 171900 -516.0678 -516.0678 -0.0027344362 0.012054913 -0.050193598 0.029935377 -516.0678 0 172000 -516.0678 -516.0678 -1.4313684e-05 1.9902804e-06 -3.2930065e-07 -4.4602032e-05 -516.0678 0 172100 -516.0678 -516.0678 1.0279049e-06 1.5703462e-06 5.7995163e-07 9.3341677e-07 -516.0678 0 172199 -516.0678 -516.0678 -5.6822704e-09 -2.5997785e-08 1.5029119e-08 -6.0781453e-09 -516.0678 0 Loop time of 1.00855 on 1 procs for 702 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.06756599 -516.067799663 -516.067799663 Force two-norm initial, final = 0.477686 2.56333e-11 Force max component initial, final = 0.334144 2.05398e-11 Final line search alpha, max atom move = 1 2.05398e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87141 | 0.87141 | 0.87141 | 0.0 | 86.40 Neigh | 0.034631 | 0.034631 | 0.034631 | 0.0 | 3.43 Comm | 0.021195 | 0.021195 | 0.021195 | 0.0 | 2.10 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.07 Other | | 0.08041 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 172199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172199 -516.04829 -516.04829 66.122228 -457.06599 404.75618 250.67649 -516.04829 0 172200 -516.04838 -516.04838 -105.66829 -98.424197 -74.059047 -144.52163 -516.04838 0 172300 -516.04857 -516.04857 -3.9612695 -5.7151293 -1.5445219 -4.6241572 -516.04857 0 172400 -516.04857 -516.04857 -0.11692688 -0.017215923 0.15952125 -0.49308597 -516.04857 0 172500 -516.04857 -516.04857 0.020368861 0.47723865 -0.39155891 -0.024573156 -516.04857 0 172586 -516.04857 -516.04857 -0.0012036236 -0.0010446574 -0.0024677734 -9.8439872e-05 -516.04857 0 Loop time of 0.835745 on 1 procs for 387 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.048294393 -516.048569009 -516.048569009 Force two-norm initial, final = 0.52585 1.27115e-05 Force max component initial, final = 0.361043 3.0886e-06 Final line search alpha, max atom move = 1 3.0886e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72755 | 0.72755 | 0.72755 | 0.0 | 87.05 Neigh | 0.028794 | 0.028794 | 0.028794 | 0.0 | 3.45 Comm | 0.02736 | 0.02736 | 0.02736 | 0.0 | 3.27 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.06 Other | | 0.0515 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 172586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172586 -515.99286 -515.99286 272.55635 56.000612 3.6100422 758.05841 -515.99286 0 172600 -515.99429 -515.99429 -34.462853 -79.383184 -38.595396 14.590021 -515.99429 0 172700 -515.99454 -515.99454 -18.651562 -1.5692189 -19.778155 -34.607314 -515.99454 0 172800 -515.99455 -515.99455 0.30151783 -2.3980223 -4.5840091 7.8865848 -515.99455 0 172900 -515.99455 -515.99455 0.1911856 0.33493554 0.33714019 -0.098518937 -515.99455 0 173000 -515.99455 -515.99455 0.0060657242 0.0066136464 0.0063965761 0.00518695 -515.99455 0 173100 -515.99455 -515.99455 -2.152676e-06 2.4916591e-05 5.2611084e-05 -8.3985703e-05 -515.99455 0 173200 -515.99455 -515.99455 -4.8019769e-09 -2.4877868e-07 -1.0107857e-07 3.3545131e-07 -515.99455 0 173220 -515.99455 -515.99455 1.0817349e-08 -1.4003376e-08 3.1269378e-08 1.5186047e-08 -515.99455 0 Loop time of 0.836513 on 1 procs for 634 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.992861304 -515.994549378 -515.994549378 Force two-norm initial, final = 0.632646 3.5867e-11 Force max component initial, final = 0.598825 2.47062e-11 Final line search alpha, max atom move = 1 2.47062e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68481 | 0.68481 | 0.68481 | 0.0 | 81.86 Neigh | 0.078684 | 0.078684 | 0.078684 | 0.0 | 9.41 Comm | 0.018912 | 0.018912 | 0.018912 | 0.0 | 2.26 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.07 Other | | 0.05337 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 73 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173220 -515.93749 -515.93749 244.99916 -413.33181 380.06911 768.26017 -515.93749 0 173300 -515.93927 -515.93927 -6.4073487 -4.5292364 -9.2561475 -5.4366623 -515.93927 0 173400 -515.9393 -515.9393 -0.32721686 0.41384052 -0.12655634 -1.2689348 -515.9393 0 173500 -515.9393 -515.9393 -0.055010372 0.20718743 0.15665375 -0.52887229 -515.9393 0 173600 -515.9393 -515.9393 0.1707905 0.071382808 0.19400875 0.24697994 -515.9393 0 173700 -515.9393 -515.9393 0.00014051755 -0.0001033955 0.00058579777 -6.0849627e-05 -515.9393 0 173800 -515.9393 -515.9393 3.8643201e-05 3.9442524e-05 3.2573524e-05 4.3913556e-05 -515.9393 0 173900 -515.9393 -515.9393 6.6051231e-07 -1.7203665e-07 3.8061415e-06 -1.652568e-06 -515.9393 0 174000 -515.9393 -515.9393 1.1590474e-08 5.6626972e-08 -6.1999195e-08 4.0143645e-08 -515.9393 0 174003 -515.9393 -515.9393 -5.3424939e-10 -6.2050739e-09 -9.450107e-10 5.5473365e-09 -515.9393 0 Loop time of 0.753966 on 1 procs for 783 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 = -515.937486926 -515.939297968 -515.939297968 Force two-norm initial, final = 0.779051 1.09854e-11 Force max component initial, final = 0.60698 4.90432e-12 Final line search alpha, max atom move = 1 4.90432e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6488 | 0.6488 | 0.6488 | 0.0 | 86.05 Neigh | 0.01908 | 0.01908 | 0.01908 | 0.0 | 2.53 Comm | 0.021283 | 0.021283 | 0.021283 | 0.0 | 2.82 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.10 Other | | 0.06384 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174003 -515.86877 -515.86877 331.19032 -355.28242 370.44049 978.4129 -515.86877 0 174100 -515.87156 -515.87156 42.671149 44.582336 39.851123 43.579987 -515.87156 0 174200 -515.87157 -515.87157 0.24646931 0.26495777 0.241484 0.23296616 -515.87157 0 174296 -515.87157 -515.87157 -0.098346546 -0.099245628 -0.086321799 -0.10947221 -515.87157 0 Loop time of 0.472427 on 1 procs for 293 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.868772367 -515.871571372 -515.871571372 Force two-norm initial, final = 0.909805 0.000138008 Force max component initial, final = 0.77313 8.64957e-05 Final line search alpha, max atom move = 1 8.64957e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34931 | 0.34931 | 0.34931 | 0.0 | 73.94 Neigh | 0.051632 | 0.051632 | 0.051632 | 0.0 | 10.93 Comm | 0.009686 | 0.009686 | 0.009686 | 0.0 | 2.05 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.07 Other | | 0.06143 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 174296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174296 -515.79881 -515.79881 376.92745 -261.09276 339.19028 1052.6848 -515.79881 0 174300 -515.79998 -515.79998 -1027.1808 -1341.1985 -1728.9495 -11.394338 -515.79998 0 174400 -515.80193 -515.80193 18.517118 -21.599001 17.080596 60.069758 -515.80193 0 174500 -515.80195 -515.80195 -0.83190055 -2.5906348 2.5609827 -2.4660496 -515.80195 0 174600 -515.80195 -515.80195 0.25171325 0.31001485 0.098424898 0.34670001 -515.80195 0 174700 -515.80195 -515.80195 -0.042290463 0.21589928 -0.025988403 -0.31678227 -515.80195 0 174800 -515.80195 -515.80195 -0.00024944402 -0.006022647 0.0058363805 -0.00056206558 -515.80195 0 174837 -515.80195 -515.80195 0.00041930166 0.00035725456 0.00091474354 -1.4093111e-05 -515.80195 0 Loop time of 0.559641 on 1 procs for 541 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 = -515.798812929 -515.801951711 -515.801951711 Force two-norm initial, final = 0.937994 8.91639e-07 Force max component initial, final = 0.831987 7.23086e-07 Final line search alpha, max atom move = 1 7.23086e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43949 | 0.43949 | 0.43949 | 0.0 | 78.53 Neigh | 0.058574 | 0.058574 | 0.058574 | 0.0 | 10.47 Comm | 0.01772 | 0.01772 | 0.01772 | 0.0 | 3.17 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.10 Other | | 0.0432 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 174837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174837 -515.73589 -515.73589 393.03359 -136.9936 295.49182 1020.6025 -515.73589 0 174900 -515.73871 -515.73871 6.2184196 19.341301 -21.841248 21.155206 -515.73871 0 175000 -515.73876 -515.73876 -1.0978262 -0.68859187 0.069709506 -2.6745962 -515.73876 0 175100 -515.73876 -515.73876 -0.38014005 -0.54945168 -0.079523514 -0.51144495 -515.73876 0 175200 -515.73876 -515.73876 -0.048851404 -0.057652201 -0.08764078 -0.0012612314 -515.73876 0 175300 -515.73876 -515.73876 -0.0015774036 -0.0016824303 -0.0035026469 0.00045286652 -515.73876 0 175400 -515.73876 -515.73876 -3.3708657e-05 -4.8856382e-05 -5.5532382e-05 3.2627946e-06 -515.73876 0 175460 -515.73876 -515.73876 1.2034576e-06 1.0498378e-06 3.8269073e-07 2.1778444e-06 -515.73876 0 Loop time of 1.06946 on 1 procs for 623 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.73588603 -515.738763375 -515.738763375 Force two-norm initial, final = 0.884872 1.94798e-09 Force max component initial, final = 0.80682 1.72158e-09 Final line search alpha, max atom move = 1 1.72158e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.891 | 0.891 | 0.891 | 0.0 | 83.31 Neigh | 0.056596 | 0.056596 | 0.056596 | 0.0 | 5.29 Comm | 0.019863 | 0.019863 | 0.019863 | 0.0 | 1.86 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.06 Other | | 0.1012 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 175460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175460 -515.68546 -515.68546 349.45852 -75.886014 233.48382 890.77774 -515.68546 0 175500 -515.68748 -515.68748 -45.335284 -125.33148 38.361548 -49.035914 -515.68748 0 175600 -515.68759 -515.68759 -7.9421357 13.132269 -12.359107 -24.599569 -515.68759 0 175700 -515.68759 -515.68759 1.1029238 0.6338726 0.82066384 1.8542351 -515.68759 0 175800 -515.68759 -515.68759 0.22466047 0.1168591 0.18765946 0.36946284 -515.68759 0 175900 -515.68759 -515.68759 -0.14894188 -0.12833564 -0.25267107 -0.065818929 -515.68759 0 176000 -515.68759 -515.68759 -0.00030146069 1.6776774e-05 -0.00067964419 -0.00024151466 -515.68759 0 176100 -515.68759 -515.68759 -1.3938824e-05 -0.00014286837 0.00016809025 -6.7038348e-05 -515.68759 0 176108 -515.68759 -515.68759 -1.0961771e-05 -4.4485852e-05 3.0011461e-05 -1.841092e-05 -515.68759 0 Loop time of 0.792844 on 1 procs for 648 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.685463028 -515.687587519 -515.687587519 Force two-norm initial, final = 0.762079 5.14536e-08 Force max component initial, final = 0.704366 3.51858e-08 Final line search alpha, max atom move = 1 3.51858e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63494 | 0.63494 | 0.63494 | 0.0 | 80.08 Neigh | 0.050519 | 0.050519 | 0.050519 | 0.0 | 6.37 Comm | 0.020925 | 0.020925 | 0.020925 | 0.0 | 2.64 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.09 Other | | 0.08562 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 176108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176108 -515.64845 -515.64845 277.32205 -40.996085 165.5273 707.43494 -515.64845 0 176200 -515.64972 -515.64972 -36.466352 -42.672856 -35.177704 -31.548496 -515.64972 0 176300 -515.64973 -515.64973 0.82102989 2.1576768 0.43131535 -0.12590245 -515.64973 0 176400 -515.64973 -515.64973 0.0087785964 0.0060987622 -0.00065511226 0.020892139 -515.64973 0 176500 -515.64973 -515.64973 -0.0050867362 -0.0042722108 -0.0058129979 -0.005175 -515.64973 0 176501 -515.64973 -515.64973 8.3058084e-05 0.00069196863 -0.00057572092 0.00013292653 -515.64973 0 Loop time of 0.465714 on 1 procs for 393 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 = -515.648449905 -515.64973319 -515.64973319 Force two-norm initial, final = 0.598351 8.77749e-07 Force max component initial, final = 0.559517 5.47395e-07 Final line search alpha, max atom move = 1 5.47395e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38396 | 0.38396 | 0.38396 | 0.0 | 82.45 Neigh | 0.029201 | 0.029201 | 0.029201 | 0.0 | 6.27 Comm | 0.013613 | 0.013613 | 0.013613 | 0.0 | 2.92 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.09 Other | | 0.03842 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 176501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176501 -515.62608 -515.62608 195.66685 -18.145457 106.76138 498.38463 -515.62608 0 176600 -515.62665 -515.62665 -0.43435854 -0.38878768 -0.096884012 -0.81740392 -515.62665 0 176700 -515.62665 -515.62665 -1.4155073 -0.98809513 -0.76891413 -2.4895127 -515.62665 0 176800 -515.62665 -515.62665 0.080284246 0.26556594 0.24467326 -0.26938646 -515.62665 0 176884 -515.62665 -515.62665 0.004274422 0.025135051 -0.0097319249 -0.0025798599 -515.62665 0 Loop time of 0.41461 on 1 procs for 383 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 = -515.62607569 -515.626653424 -515.626653424 Force two-norm initial, final = 0.416757 4.58057e-05 Force max component initial, final = 0.394249 1.9886e-05 Final line search alpha, max atom move = 1 1.9886e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34566 | 0.34566 | 0.34566 | 0.0 | 83.37 Neigh | 0.02138 | 0.02138 | 0.02138 | 0.0 | 5.16 Comm | 0.012091 | 0.012091 | 0.012091 | 0.0 | 2.92 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.10 Other | | 0.03501 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176884 -515.61671 -515.61671 98.576638 -27.124584 48.336814 274.51768 -515.61671 0 176900 -515.61681 -515.61681 9.4335395 7.0584892 10.739702 10.502427 -515.61681 0 177000 -515.61684 -515.61684 2.2700717 3.7349238 0.72666086 2.3486305 -515.61684 0 177100 -515.61684 -515.61684 1.149727 2.2869913 1.5526611 -0.39047129 -515.61684 0 177200 -515.61684 -515.61684 0.55038763 0.53108323 1.5045143 -0.38443464 -515.61684 0 177300 -515.61684 -515.61684 -0.044638625 -0.093222872 -0.096912035 0.056219032 -515.61684 0 177400 -515.61684 -515.61684 -0.0082686143 -0.0030826399 -0.0057834188 -0.015939784 -515.61684 0 177431 -515.61684 -515.61684 0.0022598922 0.0030747374 0.0034155537 0.00028938547 -515.61684 0 Loop time of 0.752631 on 1 procs for 547 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.616706212 -515.61683943 -515.61683943 Force two-norm initial, final = 0.225639 4.19904e-06 Force max component initial, final = 0.217186 2.70242e-06 Final line search alpha, max atom move = 1 2.70242e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67118 | 0.67118 | 0.67118 | 0.0 | 89.18 Neigh | 0.012362 | 0.012362 | 0.012362 | 0.0 | 1.64 Comm | 0.016521 | 0.016521 | 0.016521 | 0.0 | 2.20 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.08 Other | | 0.05183 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 177431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177431 -515.62014 -515.62014 27.164714 52.268024 -12.865768 42.091885 -515.62014 0 177500 -515.62015 -515.62015 1.2698223 1.9851378 2.182527 -0.35819787 -515.62015 0 177547 -515.62015 -515.62015 -0.058290113 -0.048872773 -0.056715706 -0.069281861 -515.62015 0 Loop time of 0.120579 on 1 procs for 116 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 = -515.620143348 -515.62015366 -515.62015366 Force two-norm initial, final = 0.0573202 9.35075e-05 Force max component initial, final = 0.0413548 5.48164e-05 Final line search alpha, max atom move = 1 5.48164e-05 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10435 | 0.10435 | 0.10435 | 0.0 | 86.54 Neigh | 0.0023141 | 0.0023141 | 0.0023141 | 0.0 | 1.92 Comm | 0.0032983 | 0.0032983 | 0.0032983 | 0.0 | 2.74 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.03 Modify | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.09 Other | | 0.01047 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177547 -515.63638 -515.63638 -60.975712 65.936506 -70.385562 -178.47808 -515.63638 0 177600 -515.63659 -515.63659 0.047419251 14.052715 -8.3243685 -5.5860892 -515.63659 0 177700 -515.6366 -515.6366 -0.24459433 -0.41942947 -0.16102311 -0.1533304 -515.6366 0 177800 -515.6366 -515.6366 -0.014080287 -0.054597199 0.024968742 -0.012612404 -515.6366 0 177900 -515.6366 -515.6366 -0.0013907349 0.1134172 -0.08990245 -0.027686959 -515.6366 0 177946 -515.6366 -515.6366 -0.0055687652 0.0012357168 0.0029403367 -0.020882349 -515.6366 0 Loop time of 0.501547 on 1 procs for 399 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.636381797 -515.636597439 -515.636597439 Force two-norm initial, final = 0.17745 1.77008e-05 Force max component initial, final = 0.141215 1.65226e-05 Final line search alpha, max atom move = 1 1.65226e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43674 | 0.43674 | 0.43674 | 0.0 | 87.08 Neigh | 0.017083 | 0.017083 | 0.017083 | 0.0 | 3.41 Comm | 0.012071 | 0.012071 | 0.012071 | 0.0 | 2.41 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.08 Other | | 0.03513 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 177946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177946 -515.66687 -515.66687 -142.25359 53.19766 -119.43356 -360.52486 -515.66687 0 178000 -515.66755 -515.66755 -2.2368419 6.6283546 -4.2600554 -9.0788247 -515.66755 0 178100 -515.66757 -515.66757 -0.26418327 -0.37384534 1.6592155 -2.0779199 -515.66757 0 178200 -515.66757 -515.66757 0.91270206 1.1414655 1.9643264 -0.36768568 -515.66757 0 178300 -515.66757 -515.66757 -0.021489559 -0.038199086 -0.02551419 -0.00075540093 -515.66757 0 178379 -515.66757 -515.66757 0.055588729 0.044590537 0.05448909 0.067686559 -515.66757 0 Loop time of 0.479778 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 = -515.666873768 -515.667569782 -515.667569782 Force two-norm initial, final = 0.330111 0.000101187 Force max component initial, final = 0.285238 5.35522e-05 Final line search alpha, max atom move = 1 5.35522e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40277 | 0.40277 | 0.40277 | 0.0 | 83.95 Neigh | 0.021569 | 0.021569 | 0.021569 | 0.0 | 4.50 Comm | 0.013732 | 0.013732 | 0.013732 | 0.0 | 2.86 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.09 Other | | 0.04119 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178379 -515.71009 -515.71009 -239.21927 93.615665 -185.91134 -625.36213 -515.71009 0 178400 -515.71145 -515.71145 -156.54682 -16.327167 -294.165 -159.14829 -515.71145 0 178500 -515.71159 -515.71159 -14.153944 -2.4805615 -25.28954 -14.691731 -515.71159 0 178600 -515.71159 -515.71159 -0.30208265 -0.63601688 -0.25553405 -0.014697008 -515.71159 0 178700 -515.71159 -515.71159 -0.058860718 -0.014520075 -0.086539004 -0.075523076 -515.71159 0 178800 -515.71159 -515.71159 -0.012017847 -0.0095989611 -0.01498309 -0.011471489 -515.71159 0 178900 -515.71159 -515.71159 -7.1466271e-07 -9.2020296e-07 3.7741036e-06 -4.9978888e-06 -515.71159 0 178958 -515.71159 -515.71159 5.2956797e-07 1.3611968e-06 -1.7319821e-06 1.9594892e-06 -515.71159 0 Loop time of 0.725817 on 1 procs for 579 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.710093473 -515.711588264 -515.711588264 Force two-norm initial, final = 0.55171 2.5267e-09 Force max component initial, final = 0.494712 1.55015e-09 Final line search alpha, max atom move = 1 1.55015e-09 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57785 | 0.57785 | 0.57785 | 0.0 | 79.61 Neigh | 0.052238 | 0.052238 | 0.052238 | 0.0 | 7.20 Comm | 0.039301 | 0.039301 | 0.039301 | 0.0 | 5.41 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.09 Other | | 0.05568 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178958 -515.76493 -515.76493 -307.57688 98.174479 -245.73138 -775.17375 -515.76493 0 179000 -515.76703 -515.76703 21.349749 23.401191 40.059673 0.58838481 -515.76703 0 179100 -515.76717 -515.76717 1.4108828 2.2923261 1.5975242 0.34279831 -515.76717 0 179200 -515.76717 -515.76717 0.01535938 1.1055549 -0.46822607 -0.59125071 -515.76717 0 179300 -515.76717 -515.76717 -0.023649614 -0.079932932 0.186652 -0.17766791 -515.76717 0 179400 -515.76717 -515.76717 -2.6136094e-05 -0.00012580924 4.846779e-06 4.2554173e-05 -515.76717 0 179500 -515.76717 -515.76717 -7.6335807e-08 8.6101115e-07 8.2014546e-07 -1.910164e-06 -515.76717 0 179548 -515.76717 -515.76717 -2.4502343e-08 -1.8546477e-08 -4.998783e-09 -4.9961768e-08 -515.76717 0 Loop time of 0.89165 on 1 procs for 590 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.764926902 -515.76717049 -515.76717049 Force two-norm initial, final = 0.683796 6.13973e-11 Force max component initial, final = 0.613114 3.95177e-11 Final line search alpha, max atom move = 1 3.95177e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73123 | 0.73123 | 0.73123 | 0.0 | 82.01 Neigh | 0.065221 | 0.065221 | 0.065221 | 0.0 | 7.31 Comm | 0.036006 | 0.036006 | 0.036006 | 0.0 | 4.04 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.08 Other | | 0.05839 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179548 -515.827 -515.827 -284.90568 218.26576 -278.76073 -794.22207 -515.827 0 179600 -515.82936 -515.82936 -2.05064 -8.1721272 8.8733326 -6.8531254 -515.82936 0 179700 -515.82945 -515.82945 0.057297033 -3.0769579 2.4401987 0.8086503 -515.82945 0 179800 -515.82945 -515.82945 1.0749663 -0.25044667 2.5763291 0.8990164 -515.82945 0 179900 -515.82945 -515.82945 0.5497382 0.85195725 0.26329699 0.53396035 -515.82945 0 180000 -515.82945 -515.82945 0.015344133 0.0039213084 0.021737651 0.020373439 -515.82945 0 180100 -515.82945 -515.82945 0.0015430704 -0.0051021431 0.0078701493 0.0018612049 -515.82945 0 180200 -515.82945 -515.82945 0.0023057981 0.00084837342 0.0049127265 0.0011562944 -515.82945 0 180222 -515.82945 -515.82945 0.00011596669 0.00088866346 0.0003212106 -0.00086197399 -515.82945 0 Loop time of 1.03666 on 1 procs for 674 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.826996251 -515.829454334 -515.829454334 Force two-norm initial, final = 0.725125 1.09027e-06 Force max component initial, final = 0.628038 7.0248e-07 Final line search alpha, max atom move = 1 7.0248e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87322 | 0.87322 | 0.87322 | 0.0 | 84.23 Neigh | 0.050802 | 0.050802 | 0.050802 | 0.0 | 4.90 Comm | 0.0215 | 0.0215 | 0.0215 | 0.0 | 2.07 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.07 Other | | 0.09025 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 180222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180222 -515.88866 -515.88866 -237.57768 314.88103 -303.62934 -723.98472 -515.88866 0 180300 -515.89081 -515.89081 -4.1283236 6.7893907 -30.870743 11.696381 -515.89081 0 180400 -515.89084 -515.89084 3.0938637 3.3846927 -0.093646998 5.9905453 -515.89084 0 180500 -515.89084 -515.89084 -0.21722608 -0.15815447 -0.50406255 0.010538793 -515.89084 0 180600 -515.89084 -515.89084 -0.0658822 0.22686411 -0.54183058 0.11731987 -515.89084 0 180700 -515.89084 -515.89084 2.6077946e-05 -4.3344167e-05 0.00014002276 -1.8444757e-05 -515.89084 0 180800 -515.89084 -515.89084 4.4954154e-05 4.9303436e-05 3.83512e-05 4.7207825e-05 -515.89084 0 180819 -515.89084 -515.89084 -7.9339445e-06 -1.978064e-05 1.2163048e-05 -1.6184241e-05 -515.89084 0 Loop time of 0.986598 on 1 procs for 597 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.88865665 -515.890836685 -515.890836685 Force two-norm initial, final = 0.703502 2.38898e-08 Force max component initial, final = 0.572376 1.56328e-08 Final line search alpha, max atom move = 1 1.56328e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76095 | 0.76095 | 0.76095 | 0.0 | 77.13 Neigh | 0.1081 | 0.1081 | 0.1081 | 0.0 | 10.96 Comm | 0.020427 | 0.020427 | 0.020427 | 0.0 | 2.07 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.06 Other | | 0.09638 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 180819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180819 -515.94061 -515.94061 -201.54816 356.47597 -319.24977 -641.87069 -515.94061 0 180900 -515.94224 -515.94224 -5.6188048 5.4254515 11.6604 -33.942266 -515.94224 0 181000 -515.94227 -515.94227 0.87325301 2.0764131 0.072849058 0.47049686 -515.94227 0 181100 -515.94227 -515.94227 0.30390133 0.84825927 0.5694714 -0.50602667 -515.94227 0 181200 -515.94227 -515.94227 0.016557058 0.080724281 -0.094924276 0.063871169 -515.94227 0 181300 -515.94227 -515.94227 1.8769339e-05 -3.1346543e-05 -8.5964637e-05 0.0001736192 -515.94227 0 181400 -515.94227 -515.94227 2.6790765e-07 2.7856654e-06 1.9406697e-06 -3.9226121e-06 -515.94227 0 181468 -515.94227 -515.94227 -1.7878252e-08 -8.7197329e-08 -2.0476778e-08 5.4039349e-08 -515.94227 0 Loop time of 0.801889 on 1 procs for 649 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 = -515.940611121 -515.942273488 -515.942273488 Force two-norm initial, final = 0.658645 8.58517e-11 Force max component initial, final = 0.507367 6.88994e-11 Final line search alpha, max atom move = 1 6.88994e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6768 | 0.6768 | 0.6768 | 0.0 | 84.40 Neigh | 0.03026 | 0.03026 | 0.03026 | 0.0 | 3.77 Comm | 0.022678 | 0.022678 | 0.022678 | 0.0 | 2.83 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.10 Other | | 0.07124 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 181468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181468 -515.97411 -515.97411 -107.96999 386.11843 -314.29123 -395.73717 -515.97411 0 181500 -515.97469 -515.97469 69.945894 181.42283 78.169672 -49.754817 -515.97469 0 181600 -515.97474 -515.97474 3.659227 3.9552936 4.4309731 2.5914142 -515.97474 0 181700 -515.97474 -515.97474 0.6205556 0.8470296 0.22066045 0.79397674 -515.97474 0 181800 -515.97475 -515.97475 0.43127037 0.38264984 0.44629998 0.46486128 -515.97475 0 181900 -515.97475 -515.97475 0.0072460526 0.010497935 0.0080023953 0.003237828 -515.97475 0 181908 -515.97475 -515.97475 0.00095388017 0.0025152616 -0.0012481187 0.0015944976 -515.97475 0 Loop time of 0.639006 on 1 procs for 440 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.974110082 -515.974745148 -515.974745148 Force two-norm initial, final = 0.514331 3.43329e-06 Force max component initial, final = 0.31276 1.98726e-06 Final line search alpha, max atom move = 1 1.98726e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52901 | 0.52901 | 0.52901 | 0.0 | 82.79 Neigh | 0.019281 | 0.019281 | 0.019281 | 0.0 | 3.02 Comm | 0.027521 | 0.027521 | 0.027521 | 0.0 | 4.31 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.09 Other | | 0.06252 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 181908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181908 -515.97788 -515.97788 6.1754797 363.4875 -285.48885 -59.472213 -515.97788 0 182000 -515.97792 -515.97792 0.027980519 -0.01547574 -0.041884324 0.14130162 -515.97792 0 182100 -515.97792 -515.97792 0.010029779 -0.052551566 0.0058825498 0.076758352 -515.97792 0 182200 -515.97792 -515.97792 0.00011721992 -0.001598449 -0.0012738356 0.0032239443 -515.97792 0 182221 -515.97792 -515.97792 9.5012813e-05 0.0030381191 0.0010182772 -0.0037713579 -515.97792 0 Loop time of 0.515719 on 1 procs for 313 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.977876744 -515.977923969 -515.977923969 Force two-norm initial, final = 0.368301 1.04663e-05 Force max component initial, final = 0.287247 3.20083e-06 Final line search alpha, max atom move = 1 3.20083e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45772 | 0.45772 | 0.45772 | 0.0 | 88.75 Neigh | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.22 Comm | 0.010102 | 0.010102 | 0.010102 | 0.0 | 1.96 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.08 Other | | 0.04628 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182221 -515.94391 -515.94391 164.23802 309.61856 -227.95666 411.05217 -515.94391 0 182300 -515.94463 -515.94463 13.275918 2.3987228 37.21453 0.21450215 -515.94463 0 182400 -515.94464 -515.94464 0.84942037 1.1184071 -0.47703757 1.9068916 -515.94464 0 182500 -515.94464 -515.94464 0.010570673 -0.05935637 -0.084380339 0.17544873 -515.94464 0 182600 -515.94464 -515.94464 -0.01119864 -0.074019481 0.20445915 -0.1640356 -515.94464 0 182684 -515.94464 -515.94464 -0.0051759525 -0.0066291724 -0.0040219401 -0.0048767449 -515.94464 0 Loop time of 0.576596 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.943909589 -515.944636373 -515.944636373 Force two-norm initial, final = 0.464229 7.62039e-06 Force max component initial, final = 0.324836 5.23877e-06 Final line search alpha, max atom move = 1 5.23877e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48576 | 0.48576 | 0.48576 | 0.0 | 84.25 Neigh | 0.021201 | 0.021201 | 0.021201 | 0.0 | 3.68 Comm | 0.0166 | 0.0166 | 0.0166 | 0.0 | 2.88 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.11 Other | | 0.05232 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 182684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182684 -515.87281 -515.87281 311.84131 229.1217 -159.92828 866.33051 -515.87281 0 182700 -515.87538 -515.87538 -85.742983 -103.13559 -71.195196 -82.898168 -515.87538 0 182800 -515.87582 -515.87582 -2.4931045 -2.0775712 -1.3168229 -4.0849193 -515.87582 0 182900 -515.87582 -515.87582 0.50218644 1.3328875 0.73804279 -0.56437101 -515.87582 0 183000 -515.87582 -515.87582 0.56269051 0.26552689 0.31945069 1.1030939 -515.87582 0 183100 -515.87582 -515.87582 0.10123213 0.37476045 -0.094668343 0.023604282 -515.87582 0 183200 -515.87582 -515.87582 0.0013291918 0.0011552736 0.0016781227 0.001154179 -515.87582 0 183201 -515.87582 -515.87582 -0.00060365218 -0.00072044122 -0.0010977748 7.259508e-06 -515.87582 0 Loop time of 0.696163 on 1 procs for 517 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.872809818 -515.875817723 -515.875817723 Force two-norm initial, final = 0.768518 1.65602e-06 Force max component initial, final = 0.684694 8.67875e-07 Final line search alpha, max atom move = 1 8.67875e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57214 | 0.57214 | 0.57214 | 0.0 | 82.19 Neigh | 0.030537 | 0.030537 | 0.030537 | 0.0 | 4.39 Comm | 0.019268 | 0.019268 | 0.019268 | 0.0 | 2.77 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.09 Other | | 0.07347 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 183201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183201 -515.77342 -515.77342 444.82186 130.7982 -91.399394 1295.0668 -515.77342 0 183300 -515.77955 -515.77955 0.85065025 4.8605949 5.4704771 -7.7791213 -515.77955 0 183400 -515.77958 -515.77958 1.4807271 1.5492725 2.7010277 0.19188116 -515.77958 0 183500 -515.77958 -515.77958 -0.01333379 -0.47104015 0.66292137 -0.2318826 -515.77958 0 183600 -515.77958 -515.77958 0.0022927168 0.0028609609 0.015528249 -0.011511059 -515.77958 0 183700 -515.77958 -515.77958 0.0014724676 0.0029856941 -0.0010764602 0.0025081689 -515.77958 0 183782 -515.77958 -515.77958 0.00010320022 0.00013108007 -1.5539768e-05 0.00019406037 -515.77958 0 Loop time of 1.36413 on 1 procs for 581 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.773416801 -515.779582603 -515.779582603 Force two-norm initial, final = 1.10203 2.02216e-07 Force max component initial, final = 1.02377 1.53391e-07 Final line search alpha, max atom move = 1 1.53391e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1375 | 1.1375 | 1.1375 | 0.0 | 83.38 Neigh | 0.063896 | 0.063896 | 0.063896 | 0.0 | 4.68 Comm | 0.068031 | 0.068031 | 0.068031 | 0.0 | 4.99 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.05 Other | | 0.09394 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 183782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183782 -515.65673 -515.65673 522.8425 -5.2947276 -57.010376 1630.8326 -515.65673 0 183800 -515.66459 -515.66459 16.798773 39.071168 20.683384 -9.3582317 -515.66459 0 183900 -515.66572 -515.66572 7.980036 9.588003 8.240982 6.111123 -515.66572 0 184000 -515.66576 -515.66576 -1.4294096 -1.4764705 -1.4346271 -1.3771312 -515.66576 0 184100 -515.66576 -515.66576 -0.78293568 -0.20998404 -0.19178903 -1.947034 -515.66576 0 184200 -515.66576 -515.66576 -0.15185447 -0.68788092 0.27963704 -0.047319526 -515.66576 0 184300 -515.66576 -515.66576 -0.11332038 -0.34319771 -0.055832794 0.059069377 -515.66576 0 184394 -515.66576 -515.66576 -0.014230855 -0.11264784 0.046335885 0.023619392 -515.66576 0 Loop time of 1.08942 on 1 procs for 612 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.656728207 -515.665756592 -515.665756592 Force two-norm initial, final = 1.3718 0.000126476 Force max component initial, final = 1.28962 8.91279e-05 Final line search alpha, max atom move = 1 8.91279e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83557 | 0.83557 | 0.83557 | 0.0 | 76.70 Neigh | 0.12317 | 0.12317 | 0.12317 | 0.0 | 11.31 Comm | 0.038553 | 0.038553 | 0.038553 | 0.0 | 3.54 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.06 Other | | 0.09132 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 184394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184394 -515.53492 -515.53492 599.78267 -51.408386 15.363616 1835.3928 -515.53492 0 184400 -515.54232 -515.54232 -3.8995881 27.751594 9.8478438 -49.298202 -515.54232 0 184500 -515.54581 -515.54581 -1.9954154 -4.8039658 -3.5907415 2.408461 -515.54581 0 184600 -515.54582 -515.54582 -3.5683519 -5.9254847 -2.418877 -2.3606939 -515.54582 0 184700 -515.54582 -515.54582 -0.69758265 -1.8082362 0.32233257 -0.60684433 -515.54582 0 184800 -515.54582 -515.54582 -0.12859541 -0.090957551 -0.23193966 -0.062889018 -515.54582 0 184842 -515.54582 -515.54582 -0.021924174 0.011641483 -0.033038455 -0.044375549 -515.54582 0 Loop time of 0.931132 on 1 procs for 448 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.53492301 -515.545818211 -515.545818211 Force two-norm initial, final = 1.5384 4.77207e-05 Force max component initial, final = 1.45195 3.51006e-05 Final line search alpha, max atom move = 1 3.51006e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75588 | 0.75588 | 0.75588 | 0.0 | 81.18 Neigh | 0.059989 | 0.059989 | 0.059989 | 0.0 | 6.44 Comm | 0.025966 | 0.025966 | 0.025966 | 0.0 | 2.79 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.06 Other | | 0.0886 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 184842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184842 -515.41833 -515.41833 595.76219 -67.005928 31.169965 1823.1225 -515.41833 0 184900 -515.4283 -515.4283 67.263872 111.83537 -5.6773937 95.633637 -515.4283 0 185000 -515.42865 -515.42865 7.0317849 11.281146 -1.495872 11.310081 -515.42865 0 185100 -515.42865 -515.42865 1.3087465 1.142732 0.49485235 2.2886551 -515.42865 0 185200 -515.42865 -515.42865 0.53205215 0.47897859 -0.27769865 1.3948765 -515.42865 0 185300 -515.42865 -515.42865 0.35934928 0.32345861 0.32013305 0.43445618 -515.42865 0 185381 -515.42865 -515.42865 -0.031045333 -0.036129717 -0.034937939 -0.022068344 -515.42865 0 Loop time of 0.637201 on 1 procs for 539 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.418334786 -515.428654236 -515.428654236 Force two-norm initial, final = 1.52911 4.36336e-05 Force max component initial, final = 1.44291 2.86111e-05 Final line search alpha, max atom move = 1 2.86111e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.524 | 0.524 | 0.524 | 0.0 | 82.23 Neigh | 0.041527 | 0.041527 | 0.041527 | 0.0 | 6.52 Comm | 0.01891 | 0.01891 | 0.01891 | 0.0 | 2.97 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.10 Other | | 0.05202 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 185381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185381 -515.31078 -515.31078 574.9856 -63.296813 31.493706 1756.7599 -515.31078 0 185400 -515.31901 -515.31901 -90.392034 -169.89508 -98.02208 -3.2589445 -515.31901 0 185500 -515.32012 -515.32012 0.60846228 1.5725001 -3.1705023 3.4233891 -515.32012 0 185600 -515.32013 -515.32013 -4.3093508 -12.081081 4.494487 -5.3414587 -515.32013 0 185700 -515.32013 -515.32013 -0.31818078 -0.56929028 -0.032096331 -0.35315573 -515.32013 0 185800 -515.32013 -515.32013 -0.36511904 -0.80078051 -0.66974947 0.37517284 -515.32013 0 185839 -515.32013 -515.32013 0.0095449698 0.0014850695 0.0055075854 0.021642254 -515.32013 0 Loop time of 0.514981 on 1 procs for 458 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.3107793 -515.320132167 -515.320132167 Force two-norm initial, final = 1.47128 2.94725e-05 Force max component initial, final = 1.391 1.71348e-05 Final line search alpha, max atom move = 1 1.71348e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41888 | 0.41888 | 0.41888 | 0.0 | 81.34 Neigh | 0.036612 | 0.036612 | 0.036612 | 0.0 | 7.11 Comm | 0.015441 | 0.015441 | 0.015441 | 0.0 | 3.00 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.10 Other | | 0.04344 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185839 -515.21491 -515.21491 475.21307 -161.33868 10.054702 1576.9232 -515.21491 0 185900 -515.22225 -515.22225 -9.4121453 0.064146588 -2.9813486 -25.319234 -515.22225 0 186000 -515.22239 -515.22239 7.2578332 12.885131 9.0887888 -0.20042018 -515.22239 0 186100 -515.22239 -515.22239 -0.65137092 -0.62259089 -0.69786709 -0.63365479 -515.22239 0 186200 -515.2224 -515.2224 -0.16285396 -0.1241373 -0.16829089 -0.19613368 -515.2224 0 186300 -515.2224 -515.2224 0.019856047 0.030640812 0.010357924 0.018569404 -515.2224 0 186400 -515.2224 -515.2224 0.005198277 0.0026160598 0.0041151441 0.0088636272 -515.2224 0 186404 -515.2224 -515.2224 0.0024857395 0.0038893583 -0.0074434658 0.011011326 -515.2224 0 Loop time of 0.688995 on 1 procs for 565 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.214911661 -515.222395184 -515.222395184 Force two-norm initial, final = 1.32475 1.10496e-05 Force max component initial, final = 1.24913 8.72163e-06 Final line search alpha, max atom move = 1 8.72163e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53652 | 0.53652 | 0.53652 | 0.0 | 77.87 Neigh | 0.085377 | 0.085377 | 0.085377 | 0.0 | 12.39 Comm | 0.017954 | 0.017954 | 0.017954 | 0.0 | 2.61 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.08 Other | | 0.04843 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 98 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186404 -515.13108 -515.13108 427.92763 -133.70849 21.900161 1395.5912 -515.13108 0 186500 -515.13688 -515.13688 -23.089008 -26.063985 -1.9047144 -41.298325 -515.13688 0 186600 -515.13692 -515.13692 -0.016347293 0.40224575 -0.89696805 0.44568042 -515.13692 0 186700 -515.13692 -515.13692 -1.284233 -1.1662972 -2.0622136 -0.62418812 -515.13692 0 186800 -515.13692 -515.13692 -0.40128701 -0.59396938 2.1185285 -2.7284202 -515.13692 0 186900 -515.13692 -515.13692 -0.0023204061 0.0030720679 -0.020247815 0.010214528 -515.13692 0 186923 -515.13692 -515.13692 0.0026982508 0.0069211002 0.00032621566 0.00084743666 -515.13692 0 Loop time of 0.649467 on 1 procs for 519 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.131080813 -515.136919405 -515.136919405 Force two-norm initial, final = 1.17095 6.42232e-06 Force max component initial, final = 1.1059 5.4868e-06 Final line search alpha, max atom move = 1 5.4868e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53714 | 0.53714 | 0.53714 | 0.0 | 82.70 Neigh | 0.03432 | 0.03432 | 0.03432 | 0.0 | 5.28 Comm | 0.016306 | 0.016306 | 0.016306 | 0.0 | 2.51 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.09 Other | | 0.06104 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186923 -515.06083 -515.06083 375.18685 -90.648441 29.370405 1186.8386 -515.06083 0 187000 -515.06501 -515.06501 -0.72758937 -15.539301 -9.308333 22.664866 -515.06501 0 187100 -515.06507 -515.06507 3.7718569 4.5535604 3.1476209 3.6143893 -515.06507 0 187200 -515.06507 -515.06507 2.3356164 3.9364299 2.7245796 0.34583964 -515.06507 0 187300 -515.06507 -515.06507 -1.4019059 0.88166723 -1.914668 -3.1727169 -515.06507 0 187400 -515.06507 -515.06507 -0.076701097 -0.14405757 -0.026088717 -0.059957004 -515.06507 0 187423 -515.06507 -515.06507 0.052654869 0.043033432 0.10207821 0.01285297 -515.06507 0 Loop time of 0.737086 on 1 procs for 500 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.060832577 -515.065066906 -515.065066906 Force two-norm initial, final = 0.993917 8.88666e-05 Force max component initial, final = 0.940803 8.09405e-05 Final line search alpha, max atom move = 1 8.09405e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59567 | 0.59567 | 0.59567 | 0.0 | 80.81 Neigh | 0.040475 | 0.040475 | 0.040475 | 0.0 | 5.49 Comm | 0.029728 | 0.029728 | 0.029728 | 0.0 | 4.03 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.08 Other | | 0.07056 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 83 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187423 -515.00474 -515.00474 321.93826 -34.172212 34.2265 965.76049 -515.00474 0 187500 -515.00755 -515.00755 -10.378346 -30.948806 -17.113089 16.926856 -515.00755 0 187600 -515.00757 -515.00757 -0.3146686 -2.1524725 0.12824543 1.0802213 -515.00757 0 187700 -515.00757 -515.00757 0.21110004 0.33152048 -0.085097568 0.38687721 -515.00757 0 187800 -515.00757 -515.00757 -1.977375e-05 0.011112953 0.0044825465 -0.015654821 -515.00757 0 187802 -515.00757 -515.00757 0.0054216471 -0.0014149087 0.013880064 0.0037997859 -515.00757 0 Loop time of 0.430795 on 1 procs for 379 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.004740424 -515.007569389 -515.007569389 Force two-norm initial, final = 0.807025 1.18504e-05 Force max component initial, final = 0.765788 1.10088e-05 Final line search alpha, max atom move = 1 1.10088e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3389 | 0.3389 | 0.3389 | 0.0 | 78.67 Neigh | 0.0438 | 0.0438 | 0.0438 | 0.0 | 10.17 Comm | 0.013628 | 0.013628 | 0.013628 | 0.0 | 3.16 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.09 Other | | 0.03401 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 187802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187802 -514.9632 -514.9632 260.9842 27.303491 20.549474 735.09964 -514.9632 0 187900 -514.96487 -514.96487 0.52765519 -24.116563 10.867264 14.832265 -514.96487 0 188000 -514.96488 -514.96488 -0.26713244 0.8532555 -0.61266335 -1.0419895 -514.96488 0 188100 -514.96488 -514.96488 -0.10729325 -0.12814268 -0.043708706 -0.15002836 -514.96488 0 188200 -514.96488 -514.96488 -0.00072247937 0.0002281865 -0.00062039818 -0.0017752264 -514.96488 0 188263 -514.96488 -514.96488 0.0012709878 0.0025283774 0.00085277766 0.00043180832 -514.96488 0 Loop time of 0.52426 on 1 procs for 461 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.963203192 -514.964876334 -514.964876334 Force two-norm initial, final = 0.614012 2.17381e-06 Force max component initial, final = 0.583042 2.0058e-06 Final line search alpha, max atom move = 1 2.0058e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4265 | 0.4265 | 0.4265 | 0.0 | 81.35 Neigh | 0.038297 | 0.038297 | 0.038297 | 0.0 | 7.30 Comm | 0.015642 | 0.015642 | 0.015642 | 0.0 | 2.98 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.10 Other | | 0.04318 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 188263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188263 -514.93707 -514.93707 173.00811 64.538736 -30.255185 484.74078 -514.93707 0 188300 -514.93776 -514.93776 1.5797459 7.4791479 19.180479 -21.92039 -514.93776 0 188400 -514.93781 -514.93781 -1.5196995 -4.9183254 -0.24180522 0.60103215 -514.93781 0 188500 -514.93781 -514.93781 -0.61110875 0.55547598 -1.5958465 -0.7929557 -514.93781 0 188600 -514.93781 -514.93781 -0.90278567 0.04701529 -0.94805936 -1.8073129 -514.93781 0 188700 -514.93781 -514.93781 -0.033489147 0.0030557143 -0.022961176 -0.08056198 -514.93781 0 188800 -514.93781 -514.93781 -0.0092998098 -0.011464338 -0.012283943 -0.0041511484 -514.93781 0 188900 -514.93781 -514.93781 -0.00081745867 -0.0007428018 -0.0002166045 -0.0014929697 -514.93781 0 189000 -514.93781 -514.93781 1.3166332e-05 3.8500972e-05 -9.8073086e-05 9.9071111e-05 -514.93781 0 189100 -514.93781 -514.93781 4.185308e-08 1.7469317e-08 1.0151971e-07 6.5702156e-09 -514.93781 0 189115 -514.93781 -514.93781 -2.2374523e-08 -1.0851802e-07 -9.406349e-10 4.2335082e-08 -514.93781 0 Loop time of 1.16635 on 1 procs for 852 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.937072448 -514.93780949 -514.93780949 Force two-norm initial, final = 0.408433 9.84908e-11 Force max component initial, final = 0.384555 8.60999e-11 Final line search alpha, max atom move = 1 8.60999e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96287 | 0.96287 | 0.96287 | 0.0 | 82.55 Neigh | 0.03046 | 0.03046 | 0.03046 | 0.0 | 2.61 Comm | 0.049601 | 0.049601 | 0.049601 | 0.0 | 4.25 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.08 Other | | 0.1223 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189115 -514.92451 -514.92451 51.000345 -42.085199 -20.320075 215.40631 -514.92451 0 189200 -514.92466 -514.92466 -3.9784851 -6.2769037 0.72858928 -6.387141 -514.92466 0 189300 -514.92466 -514.92466 -1.4806388 -2.1199818 -1.2291201 -1.0928146 -514.92466 0 189400 -514.92466 -514.92466 -1.3804581 1.3135161 -4.018243 -1.4366472 -514.92466 0 189500 -514.92467 -514.92467 -0.030673671 -0.18459534 0.13573547 -0.043161144 -514.92467 0 189600 -514.92467 -514.92467 -0.016158686 -0.015976537 0.016834635 -0.049334157 -514.92467 0 189700 -514.92467 -514.92467 -0.0004696006 -0.00070682577 -0.00044350984 -0.00025846618 -514.92467 0 189800 -514.92467 -514.92467 -1.926294e-05 9.0335874e-05 4.7099508e-05 -0.0001952242 -514.92467 0 189876 -514.92467 -514.92467 -2.3762453e-06 -4.9082822e-06 -1.6880035e-06 -5.3245024e-07 -514.92467 0 Loop time of 0.989296 on 1 procs for 761 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.924514591 -514.924665055 -514.924665055 Force two-norm initial, final = 0.183764 4.3627e-09 Force max component initial, final = 0.170911 3.89466e-09 Final line search alpha, max atom move = 1 3.89466e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87886 | 0.87886 | 0.87886 | 0.0 | 88.84 Neigh | 0.012256 | 0.012256 | 0.012256 | 0.0 | 1.24 Comm | 0.022904 | 0.022904 | 0.022904 | 0.0 | 2.32 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.09 Other | | 0.07425 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 189876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189876 -514.92418 -514.92418 0.29748376 7.6125082 -10.437536 3.717479 -514.92418 0 189900 -514.92418 -514.92418 -0.22741184 -0.43715743 -0.0011452171 -0.24393286 -514.92418 0 189941 -514.92418 -514.92418 0.033748644 0.091632528 -0.035996298 0.045609701 -514.92418 0 Loop time of 0.0696452 on 1 procs for 65 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.924181776 -514.924181894 -514.924181894 Force two-norm initial, final = 0.0107719 8.69386e-05 Force max component initial, final = 0.00828194 7.2708e-05 Final line search alpha, max atom move = 1 7.2708e-05 Iterations, force evaluations = 65 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061176 | 0.061176 | 0.061176 | 0.0 | 87.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017946 | 0.0017946 | 0.0017946 | 0.0 | 2.58 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.11 Other | | 0.006575 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189941 -514.93624 -514.93624 -48.703135 56.910073 -0.43235065 -202.58713 -514.93624 0 190000 -514.93637 -514.93637 -8.9498509 -8.0611972 -1.500301 -17.288054 -514.93637 0 190100 -514.93638 -514.93638 -0.051388884 0.48484761 -2.653223 2.0142087 -514.93638 0 190200 -514.93638 -514.93638 0.64243611 -0.069111168 1.5619606 0.43445889 -514.93638 0 190300 -514.93638 -514.93638 0.022823414 0.20347474 -0.10249142 -0.032513079 -514.93638 0 190400 -514.93638 -514.93638 0.048070212 0.065262567 0.040056451 0.038891616 -514.93638 0 190485 -514.93638 -514.93638 -0.011283695 -0.019498811 -0.012295054 -0.0020572194 -514.93638 0 Loop time of 0.63571 on 1 procs for 544 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.936242642 -514.936377243 -514.936377243 Force two-norm initial, final = 0.174942 3.06301e-05 Force max component initial, final = 0.160748 1.54707e-05 Final line search alpha, max atom move = 1 1.54707e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5425 | 0.5425 | 0.5425 | 0.0 | 85.34 Neigh | 0.0086408 | 0.0086408 | 0.0086408 | 0.0 | 1.36 Comm | 0.01574 | 0.01574 | 0.01574 | 0.0 | 2.48 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.09 Other | | 0.06815 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 190485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190485 -514.96171 -514.96171 -156.5052 -32.006946 9.9489827 -447.45763 -514.96171 0 190500 -514.96227 -514.96227 137.32466 95.940135 101.7369 214.29693 -514.96227 0 190600 -514.96237 -514.96237 1.3436912 1.5534187 -1.2514746 3.7291295 -514.96237 0 190700 -514.96237 -514.96237 0.27118818 -0.65367531 0.20581605 1.2614238 -514.96237 0 190800 -514.96237 -514.96237 0.014353262 0.0159367 -0.00077051492 0.027893602 -514.96237 0 190900 -514.96237 -514.96237 0.0010487341 -0.0018253707 -0.018016803 0.022988376 -514.96237 0 191000 -514.96237 -514.96237 2.5336848e-06 4.0841336e-06 6.6054388e-07 2.8563768e-06 -514.96237 0 191100 -514.96237 -514.96237 -5.8779429e-08 -8.1087451e-08 -3.5885161e-08 -5.9365674e-08 -514.96237 0 191151 -514.96237 -514.96237 4.5955218e-09 -2.1600267e-08 -2.001189e-08 5.5398723e-08 -514.96237 0 Loop time of 0.889619 on 1 procs for 666 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.961706074 -514.962374776 -514.962374776 Force two-norm initial, final = 0.374262 5.33921e-11 Force max component initial, final = 0.35503 4.39554e-11 Final line search alpha, max atom move = 1 4.39554e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78546 | 0.78546 | 0.78546 | 0.0 | 88.29 Neigh | 0.017698 | 0.017698 | 0.017698 | 0.0 | 1.99 Comm | 0.020618 | 0.020618 | 0.020618 | 0.0 | 2.32 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.09 Other | | 0.06489 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191151 -515.00255 -515.00255 -250.84042 -25.282583 -47.376318 -679.86237 -515.00255 0 191200 -515.00405 -515.00405 -51.681005 -41.053489 -9.9457305 -104.0438 -515.00405 0 191300 -515.00411 -515.00411 0.81009338 0.85707026 0.90007031 0.67313957 -515.00411 0 191400 -515.00411 -515.00411 -0.34823255 -0.3044424 -0.36502958 -0.37522567 -515.00411 0 191500 -515.00411 -515.00411 -0.022825658 -0.047994649 -0.038632879 0.018150555 -515.00411 0 191545 -515.00411 -515.00411 0.0063303653 0.029268507 0.005297787 -0.015575198 -515.00411 0 Loop time of 0.463053 on 1 procs for 394 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 = -515.002553062 -515.004108986 -515.004108986 Force two-norm initial, final = 0.569045 4.38604e-05 Force max component initial, final = 0.539353 2.32145e-05 Final line search alpha, max atom move = 1 2.32145e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38264 | 0.38264 | 0.38264 | 0.0 | 82.63 Neigh | 0.027545 | 0.027545 | 0.027545 | 0.0 | 5.95 Comm | 0.013589 | 0.013589 | 0.013589 | 0.0 | 2.93 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.09 Other | | 0.03874 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191545 -515.05819 -515.05819 -295.81364 37.02736 -53.904266 -870.56401 -515.05819 0 191600 -515.06074 -515.06074 -21.767852 -23.951098 -64.129053 22.776597 -515.06074 0 191700 -515.06079 -515.06079 0.4457731 -3.6638742 -3.7167583 8.7179519 -515.06079 0 191800 -515.06079 -515.06079 2.652995 2.4430953 1.9817334 3.5341562 -515.06079 0 191900 -515.06079 -515.06079 0.13007492 0.42932501 0.18304062 -0.22214088 -515.06079 0 192000 -515.06079 -515.06079 0.10663517 0.21062081 0.10628327 0.0030014423 -515.06079 0 192100 -515.06079 -515.06079 0.012305089 0.011054834 -0.019549995 0.045410427 -515.06079 0 192176 -515.06079 -515.06079 0.00041577833 0.00027911505 0.00049022231 0.00047799764 -515.06079 0 Loop time of 1.23914 on 1 procs for 631 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.058188526 -515.060788736 -515.060788736 Force two-norm initial, final = 0.728981 8.91449e-07 Force max component initial, final = 0.690493 3.88728e-07 Final line search alpha, max atom move = 1 3.88728e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0016 | 1.0016 | 1.0016 | 0.0 | 80.83 Neigh | 0.10436 | 0.10436 | 0.10436 | 0.0 | 8.42 Comm | 0.019791 | 0.019791 | 0.019791 | 0.0 | 1.60 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.05 Other | | 0.1126 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192176 -515.12813 -515.12813 -335.01176 91.325761 -48.777728 -1047.5833 -515.12813 0 192200 -515.13154 -515.13154 -196.22021 -24.579834 -336.09896 -227.98183 -515.13154 0 192300 -515.13197 -515.13197 3.1127932 -3.032782 -4.9779344 17.349096 -515.13197 0 192400 -515.13198 -515.13198 -0.38381253 -0.69021599 -1.580225 1.1190034 -515.13198 0 192500 -515.13198 -515.13198 -0.53364556 -2.5293097 1.1727399 -0.24436689 -515.13198 0 192600 -515.13198 -515.13198 0.13091215 0.13273841 0.10782078 0.15217726 -515.13198 0 192700 -515.13198 -515.13198 0.0062482712 -0.00019003739 -0.0059042522 0.024839103 -515.13198 0 192800 -515.13198 -515.13198 0.003516074 0.0031354341 0.0022290383 0.0051837494 -515.13198 0 192900 -515.13198 -515.13198 1.2723412e-07 1.4603208e-06 1.2921995e-06 -2.370818e-06 -515.13198 0 192977 -515.13198 -515.13198 1.4270972e-08 -1.2471749e-09 -6.4073453e-09 5.0467436e-08 -515.13198 0 Loop time of 0.883133 on 1 procs for 801 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.128133384 -515.131981584 -515.131981584 Force two-norm initial, final = 0.879513 1.78637e-10 Force max component initial, final = 0.83068 4.00197e-11 Final line search alpha, max atom move = 1 4.00197e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73369 | 0.73369 | 0.73369 | 0.0 | 83.08 Neigh | 0.042854 | 0.042854 | 0.042854 | 0.0 | 4.85 Comm | 0.023507 | 0.023507 | 0.023507 | 0.0 | 2.66 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.09 Other | | 0.08218 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 192977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192977 -515.21174 -515.21174 -372.65065 132.82243 -41.757176 -1209.0172 -515.21174 0 193000 -515.21632 -515.21632 38.721981 142.34168 -96.781069 70.605335 -515.21632 0 193100 -515.21695 -515.21695 -16.341247 -4.499289 -23.937794 -20.586657 -515.21695 0 193200 -515.21699 -515.21699 0.72310466 0.59156588 2.0320942 -0.45434609 -515.21699 0 193300 -515.21699 -515.21699 0.64608368 -0.88978208 1.2116224 1.6164108 -515.21699 0 193400 -515.21699 -515.21699 -0.12261323 0.3681451 -0.15299165 -0.58299315 -515.21699 0 193500 -515.21699 -515.21699 -0.045489508 0.025765378 -0.04732748 -0.11490642 -515.21699 0 193600 -515.21699 -515.21699 -0.011535438 -0.01073438 -0.0090865792 -0.014785353 -515.21699 0 193700 -515.21699 -515.21699 -0.0527819 -0.058186589 -0.047362127 -0.052796984 -515.21699 0 193800 -515.21699 -515.21699 -1.5103511e-06 9.5642548e-06 5.2452879e-06 -1.9340596e-05 -515.21699 0 193900 -515.21699 -515.21699 3.0084079e-08 8.5836163e-08 -3.9331333e-09 8.3492077e-09 -515.21699 0 194000 -515.21699 -515.21699 -9.1590442e-09 -2.7572204e-08 -1.7389157e-08 1.7484229e-08 -515.21699 0 194033 -515.21699 -515.21699 -4.1829424e-09 2.8998613e-09 -8.1012159e-09 -7.3474727e-09 -515.21699 0 Loop time of 1.42384 on 1 procs for 1056 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.211739602 -515.216986162 -515.216986162 Force two-norm initial, final = 1.01749 9.31716e-12 Force max component initial, final = 0.958401 6.41995e-12 Final line search alpha, max atom move = 1 6.41995e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1887 | 1.1887 | 1.1887 | 0.0 | 83.48 Neigh | 0.092568 | 0.092568 | 0.092568 | 0.0 | 6.50 Comm | 0.04753 | 0.04753 | 0.04753 | 0.0 | 3.34 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.0010893 | 0.0010893 | 0.0010893 | 0.0 | 0.08 Other | | 0.09375 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194033 -515.30767 -515.30767 -442.34405 139.81908 -31.482753 -1435.3685 -515.30767 0 194100 -515.31429 -515.31429 -5.9133439 -14.845633 -58.307792 55.413393 -515.31429 0 194200 -515.31448 -515.31448 9.464167 33.816824 -4.4608765 -0.96344629 -515.31448 0 194300 -515.31448 -515.31448 -1.3714949 1.9288227 -2.4672603 -3.5760472 -515.31448 0 194400 -515.31449 -515.31449 -0.9787407 -1.5115505 -0.7603864 -0.66428522 -515.31449 0 194500 -515.31449 -515.31449 0.21040193 0.26628216 0.055843668 0.30907997 -515.31449 0 194600 -515.31449 -515.31449 0.052081135 0.070882991 -0.0073426776 0.092703092 -515.31449 0 194700 -515.31449 -515.31449 0.015737411 0.013759683 0.033202518 0.00025003184 -515.31449 0 194800 -515.31449 -515.31449 0.0042126032 0.0040348083 0.0043329959 0.0042700054 -515.31449 0 194829 -515.31449 -515.31449 -0.00031519103 -0.00084411961 0.00023652843 -0.00033798191 -515.31449 0 Loop time of 1.12207 on 1 procs for 796 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.307670636 -515.314486203 -515.314486203 Force two-norm initial, final = 1.20154 8.93057e-07 Force max component initial, final = 1.13745 6.68593e-07 Final line search alpha, max atom move = 1 6.68593e-07 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93875 | 0.93875 | 0.93875 | 0.0 | 83.66 Neigh | 0.058625 | 0.058625 | 0.058625 | 0.0 | 5.22 Comm | 0.025628 | 0.025628 | 0.025628 | 0.0 | 2.28 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.08 Other | | 0.09805 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 121 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 : 194829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194829 -515.41409 -515.41409 -548.39557 50.723722 -44.467821 -1651.4426 -515.41409 0 194900 -515.42291 -515.42291 10.092519 23.524412 -31.002183 37.755327 -515.42291 0 195000 -515.42308 -515.42308 -3.9047822 -4.9064613 2.4104788 -9.2183642 -515.42308 0 195100 -515.42308 -515.42308 -2.0601373 -2.1064043 -7.9175388 3.8435311 -515.42308 0 195200 -515.42308 -515.42308 -0.036345287 0.078573245 0.078343981 -0.26595309 -515.42308 0 195300 -515.42308 -515.42308 -0.02294955 -0.02112728 -0.026767337 -0.020954032 -515.42308 0 195353 -515.42308 -515.42308 0.0010720332 -0.0019498646 0.0038666979 0.0012992663 -515.42308 0 Loop time of 1.05369 on 1 procs for 524 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.414094687 -515.423079022 -515.423079022 Force two-norm initial, final = 1.37372 3.6606e-06 Force max component initial, final = 1.3082 3.06172e-06 Final line search alpha, max atom move = 1 3.06172e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83201 | 0.83201 | 0.83201 | 0.0 | 78.96 Neigh | 0.10861 | 0.10861 | 0.10861 | 0.0 | 10.31 Comm | 0.018204 | 0.018204 | 0.018204 | 0.0 | 1.73 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.06 Other | | 0.09418 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 112 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195353 -515.53247 -515.53247 -669.48049 -28.789726 -30.094322 -1949.5574 -515.53247 0 195400 -515.54355 -515.54355 10.014773 -26.102543 9.7836045 46.363259 -515.54355 0 195500 -515.54405 -515.54405 -16.915067 -37.265589 9.2571604 -22.736773 -515.54405 0 195600 -515.54405 -515.54405 2.2184204 1.804714 0.72835535 4.1221918 -515.54405 0 195700 -515.54405 -515.54405 0.30698994 0.28648381 0.3415506 0.2929354 -515.54405 0 195800 -515.54405 -515.54405 0.12850627 -0.80495425 1.6417085 -0.45123541 -515.54405 0 195900 -515.54405 -515.54405 0.025433835 -0.0045897725 0.052180576 0.028710702 -515.54405 0 196000 -515.54405 -515.54405 8.2007049e-05 -0.0017777666 -0.00068573943 0.0027095272 -515.54405 0 196023 -515.54405 -515.54405 -0.00025019239 0.00067614869 -0.0010911481 -0.00033557775 -515.54405 0 Loop time of 0.931302 on 1 procs for 670 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.53247471 -515.544053946 -515.544053946 Force two-norm initial, final = 1.61001 1.32287e-06 Force max component initial, final = 1.54366 8.63526e-07 Final line search alpha, max atom move = 1 8.63526e-07 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77477 | 0.77477 | 0.77477 | 0.0 | 83.19 Neigh | 0.053071 | 0.053071 | 0.053071 | 0.0 | 5.70 Comm | 0.023527 | 0.023527 | 0.023527 | 0.0 | 2.53 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.08 Other | | 0.07904 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196023 -515.66011 -515.66011 -662.44846 -25.512346 -39.993769 -1921.8393 -515.66011 0 196100 -515.67126 -515.67126 2.1303701 81.249275 27.746182 -102.60435 -515.67126 0 196200 -515.67156 -515.67156 -1.0949742 -0.89390582 0.88014247 -3.2711592 -515.67156 0 196300 -515.67156 -515.67156 -1.6820305 -0.63813679 -3.9125203 -0.4954345 -515.67156 0 196400 -515.67156 -515.67156 0.13597809 0.26180414 -0.69303029 0.83916042 -515.67156 0 196500 -515.67156 -515.67156 0.092929172 0.18295416 0.012994264 0.082839091 -515.67156 0 196600 -515.67156 -515.67156 0.0030120203 0.0054043917 0.00033511268 0.0032965565 -515.67156 0 196612 -515.67156 -515.67156 0.0006868851 -0.0036020511 0.0029193485 0.0027433579 -515.67156 0 Loop time of 0.750192 on 1 procs for 589 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.660111094 -515.671561469 -515.671561469 Force two-norm initial, final = 1.59061 4.5748e-06 Force max component initial, final = 1.5209 2.84871e-06 Final line search alpha, max atom move = 1 2.84871e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64484 | 0.64484 | 0.64484 | 0.0 | 85.96 Neigh | 0.038252 | 0.038252 | 0.038252 | 0.0 | 5.10 Comm | 0.017766 | 0.017766 | 0.017766 | 0.0 | 2.37 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.08 Other | | 0.04865 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196612 -515.78509 -515.78509 -599.45689 -53.107762 24.509021 -1769.7719 -515.78509 0 196700 -515.79479 -515.79479 -3.3368948 1.4090431 12.027003 -23.446731 -515.79479 0 196800 -515.79489 -515.79489 -10.836041 -10.687101 -6.7007145 -15.120308 -515.79489 0 196900 -515.7949 -515.7949 1.4387264 3.1920192 1.2139439 -0.089783943 -515.7949 0 197000 -515.7949 -515.7949 -0.94015659 -1.3889541 -0.93351992 -0.49799571 -515.7949 0 197100 -515.7949 -515.7949 -0.33389109 -0.18463946 -0.59682445 -0.22020934 -515.7949 0 197200 -515.7949 -515.7949 -1.0150502 -0.85139257 -1.4949675 -0.69879051 -515.7949 0 197300 -515.7949 -515.7949 -0.1272506 -0.34824125 -0.16130041 0.12778985 -515.7949 0 197400 -515.7949 -515.7949 0.01976099 -0.064421189 -0.050986878 0.17469104 -515.7949 0 197500 -515.7949 -515.7949 0.012164548 0.010203362 0.0095979419 0.016692339 -515.7949 0 197591 -515.7949 -515.7949 -0.0051493404 0.0081880675 -0.016513086 -0.0071230029 -515.7949 0 Loop time of 0.994245 on 1 procs for 979 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.785089958 -515.794897156 -515.794897156 Force two-norm initial, final = 1.46759 1.66216e-05 Force max component initial, final = 1.39986 1.3056e-05 Final line search alpha, max atom move = 1 1.3056e-05 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83331 | 0.83331 | 0.83331 | 0.0 | 83.81 Neigh | 0.045882 | 0.045882 | 0.045882 | 0.0 | 4.61 Comm | 0.029902 | 0.029902 | 0.029902 | 0.0 | 3.01 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.10 Other | | 0.08402 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 197591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197591 -515.89447 -515.89447 -534.20787 -162.01478 66.462126 -1507.071 -515.89447 0 197600 -515.8999 -515.8999 753.28526 685.36237 935.03916 639.45425 -515.8999 0 197700 -515.90156 -515.90156 -28.781562 -10.008062 -30.160246 -46.176379 -515.90156 0 197800 -515.90162 -515.90162 4.803509 8.9269111 4.7264852 0.75713087 -515.90162 0 197900 -515.90162 -515.90162 3.9641527 4.564232 6.4677622 0.86046379 -515.90162 0 198000 -515.90163 -515.90163 1.0394763 2.2951753 0.19858115 0.62467249 -515.90163 0 198100 -515.90163 -515.90163 0.20844083 0.084713865 0.50007137 0.040537263 -515.90163 0 198200 -515.90163 -515.90163 0.13124597 0.23253349 0.08390318 0.077301252 -515.90163 0 198300 -515.90163 -515.90163 -0.011236224 0.164918 -0.4297644 0.23113772 -515.90163 0 198400 -515.90163 -515.90163 5.5073758e-05 0.00022223448 -0.00073045305 0.00067343985 -515.90163 0 198500 -515.90163 -515.90163 7.088511e-08 -2.4961713e-08 -4.5782665e-08 2.8339971e-07 -515.90163 0 198572 -515.90163 -515.90163 -2.9103574e-08 -4.9147136e-08 -4.697459e-08 8.8110044e-09 -515.90163 0 Loop time of 1.72134 on 1 procs for 981 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.894469993 -515.901629492 -515.901629492 Force two-norm initial, final = 1.25853 7.30045e-11 Force max component initial, final = 1.19156 3.88406e-11 Final line search alpha, max atom move = 1 3.88406e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5097 | 1.5097 | 1.5097 | 0.0 | 87.70 Neigh | 0.041705 | 0.041705 | 0.041705 | 0.0 | 2.42 Comm | 0.063025 | 0.063025 | 0.063025 | 0.0 | 3.66 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.06 Other | | 0.1057 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 94 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198572 -515.97686 -515.97686 -414.81017 -269.47996 131.88311 -1106.8337 -515.97686 0 198600 -515.98027 -515.98027 41.269614 40.894579 36.313265 46.600998 -515.98027 0 198700 -515.98066 -515.98066 -45.588809 -67.064456 -28.111034 -41.590938 -515.98066 0 198800 -515.98068 -515.98068 -0.10467794 -0.41421272 -0.19522108 0.29539997 -515.98068 0 198900 -515.98068 -515.98068 0.25959685 0.28293653 0.24695291 0.2489011 -515.98068 0 198967 -515.98068 -515.98068 0.0024140767 0.0075227384 -0.039127457 0.038846949 -515.98068 0 Loop time of 0.538341 on 1 procs for 395 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.976855891 -515.980681447 -515.980681447 Force two-norm initial, final = 0.949599 6.97445e-05 Force max component initial, final = 0.874799 3.09139e-05 Final line search alpha, max atom move = 1 3.09139e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41884 | 0.41884 | 0.41884 | 0.0 | 77.80 Neigh | 0.053331 | 0.053331 | 0.053331 | 0.0 | 9.91 Comm | 0.013024 | 0.013024 | 0.013024 | 0.0 | 2.42 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.07 Other | | 0.05268 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 198967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198967 -516.02161 -516.02161 -235.94675 -342.31238 228.14508 -593.67294 -516.02161 0 199000 -516.02262 -516.02262 -23.028267 73.745958 -40.829393 -102.00137 -516.02262 0 199100 -516.0227 -516.0227 -4.2552057 -8.0891291 -4.5777177 -0.098770153 -516.0227 0 199200 -516.0227 -516.0227 1.1596807 3.3073463 -0.67338267 0.84507862 -516.0227 0 199300 -516.0227 -516.0227 -0.10479386 -0.15575896 0.09535838 -0.253981 -516.0227 0 199331 -516.0227 -516.0227 0.0027021095 0.0075391433 0.030209406 -0.02964222 -516.0227 0 Loop time of 0.383198 on 1 procs for 364 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 = -516.021613539 -516.022703975 -516.022703975 Force two-norm initial, final = 0.590583 4.05954e-05 Force max component initial, final = 0.469092 2.38633e-05 Final line search alpha, max atom move = 1 2.38633e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31005 | 0.31005 | 0.31005 | 0.0 | 80.91 Neigh | 0.029458 | 0.029458 | 0.029458 | 0.0 | 7.69 Comm | 0.011665 | 0.011665 | 0.011665 | 0.0 | 3.04 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.10 Other | | 0.03156 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 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 : 199331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199331 -516.02524 -516.02524 -50.225771 -402.33619 308.47364 -56.814768 -516.02524 0 199400 -516.0253 -516.0253 1.1030498 2.5814133 1.3064456 -0.57870941 -516.0253 0 199494 -516.0253 -516.0253 0.014997953 0.02781902 0.030473959 -0.013299121 -516.0253 0 Loop time of 0.144993 on 1 procs for 163 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 = -516.02524008 -516.025296914 -516.025296914 Force two-norm initial, final = 0.403204 5.36696e-05 Force max component initial, final = 0.317862 2.40709e-05 Final line search alpha, max atom move = 1 2.40709e-05 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12599 | 0.12599 | 0.12599 | 0.0 | 86.90 Neigh | 0.002825 | 0.002825 | 0.002825 | 0.0 | 1.95 Comm | 0.0040991 | 0.0040991 | 0.0040991 | 0.0 | 2.83 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.10 Other | | 0.01191 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 199494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199494 -515.99305 -515.99305 117.22794 -429.05062 360.75141 419.98302 -515.99305 0 199500 -515.99349 -515.99349 77.844803 -19.598891 177.28131 75.851989 -515.99349 0 199600 -515.99366 -515.99366 6.3143183 0.51474148 12.905225 5.5229886 -515.99366 0 199700 -515.99366 -515.99366 0.030959417 -0.69353507 0.43966801 0.3467453 -515.99366 0 199725 -515.99366 -515.99366 0.021358152 0.0084370928 0.0041569712 0.051480391 -515.99366 0 Loop time of 0.237823 on 1 procs for 231 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 = -515.993047747 -515.993661091 -515.993661091 Force two-norm initial, final = 0.564979 7.60075e-05 Force max component initial, final = 0.338957 4.06677e-05 Final line search alpha, max atom move = 1 4.06677e-05 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19115 | 0.19115 | 0.19115 | 0.0 | 80.37 Neigh | 0.020477 | 0.020477 | 0.020477 | 0.0 | 8.61 Comm | 0.0071681 | 0.0071681 | 0.0071681 | 0.0 | 3.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.10 Other | | 0.01874 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199725 -515.93316 -515.93316 305.1812 64.669103 8.4414633 842.43304 -515.93316 0 199800 -515.93516 -515.93516 -10.641825 22.341441 -76.896606 22.62969 -515.93516 0 199900 -515.93521 -515.93521 1.4829801 1.6149267 2.1034399 0.73057369 -515.93521 0 200000 -515.93521 -515.93521 0.21328256 0.093827813 0.1260962 0.41992368 -515.93521 0 200100 -515.93521 -515.93521 1.1536334 0.55436607 1.4602204 1.4463137 -515.93521 0 200200 -515.93521 -515.93521 0.013037757 0.036328798 -0.012558788 0.015343262 -515.93521 0 200252 -515.93521 -515.93521 0.0013297329 0.00089831173 0.0016648126 0.0014260744 -515.93521 0 Loop time of 0.732917 on 1 procs for 527 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.933158116 -515.935213521 -515.935213521 Force two-norm initial, final = 0.702745 1.94202e-06 Force max component initial, final = 0.665584 1.31562e-06 Final line search alpha, max atom move = 1 1.31562e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60176 | 0.60176 | 0.60176 | 0.0 | 82.10 Neigh | 0.037619 | 0.037619 | 0.037619 | 0.0 | 5.13 Comm | 0.028779 | 0.028779 | 0.028779 | 0.0 | 3.93 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.09 Other | | 0.06404 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200252 -515.86863 -515.86863 286.16417 -378.87308 329.74094 907.62464 -515.86863 0 200300 -515.87102 -515.87102 -2.6497185 -5.7999255 4.1351131 -6.2843431 -515.87102 0 200400 -515.8711 -515.8711 -3.1078496 -3.6246605 -3.8501825 -1.8487058 -515.8711 0 200500 -515.8711 -515.8711 -0.35692602 -0.16671808 -0.8566921 -0.047367873 -515.8711 0 200600 -515.8711 -515.8711 0.18928664 0.66882755 0.071313416 -0.17228105 -515.8711 0 200664 -515.8711 -515.8711 0.0036745452 -0.030770268 0.022044444 0.01974946 -515.8711 0 Loop time of 0.487311 on 1 procs for 412 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.868632154 -515.871096847 -515.871096847 Force two-norm initial, final = 0.854088 5.46725e-05 Force max component initial, final = 0.717221 2.43248e-05 Final line search alpha, max atom move = 1 2.43248e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42432 | 0.42432 | 0.42432 | 0.0 | 87.07 Neigh | 0.018395 | 0.018395 | 0.018395 | 0.0 | 3.77 Comm | 0.011437 | 0.011437 | 0.011437 | 0.0 | 2.35 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.08 Other | | 0.03268 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200664 -515.79467 -515.79467 360.77726 -318.38503 321.3244 1079.3924 -515.79467 0 200700 -515.79786 -515.79786 -24.401004 -13.325907 -40.204555 -19.672551 -515.79786 0 200800 -515.79802 -515.79802 -9.4642288 -7.1233448 -2.0069211 -19.26242 -515.79802 0 200900 -515.79802 -515.79802 -0.53398503 0.83618317 -0.62945789 -1.8086804 -515.79802 0 201000 -515.79802 -515.79802 -0.4409203 0.037499058 -0.53078833 -0.82947162 -515.79802 0 201100 -515.79802 -515.79802 -0.048618198 -0.0048261704 -0.076785392 -0.064243032 -515.79802 0 201178 -515.79802 -515.79802 0.0074624958 0.011477729 0.00076074693 0.010149011 -515.79802 0 Loop time of 0.734465 on 1 procs for 514 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.794666207 -515.798016773 -515.798016773 Force two-norm initial, final = 0.966589 1.25285e-05 Force max component initial, final = 0.853105 9.0752e-06 Final line search alpha, max atom move = 1 9.0752e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58637 | 0.58637 | 0.58637 | 0.0 | 79.84 Neigh | 0.07328 | 0.07328 | 0.07328 | 0.0 | 9.98 Comm | 0.01592 | 0.01592 | 0.01592 | 0.0 | 2.17 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.08 Other | | 0.05824 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 201178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201178 -515.72235 -515.72235 397.29098 -223.9105 294.74026 1121.0432 -515.72235 0 201200 -515.72543 -515.72543 -24.661487 -10.469615 9.0250905 -72.539936 -515.72543 0 201300 -515.72587 -515.72587 -11.163929 -2.9219366 -23.715552 -6.854298 -515.72587 0 201400 -515.72587 -515.72587 1.0292938 0.24783505 1.1769371 1.6631091 -515.72587 0 201500 -515.72587 -515.72587 0.2327282 0.11268409 0.48494545 0.10055507 -515.72587 0 201600 -515.72587 -515.72587 0.061955109 0.3471754 0.42272081 -0.58403089 -515.72587 0 201673 -515.72587 -515.72587 0.0041853286 -0.0084306418 0.024562485 -0.0035758575 -515.72587 0 Loop time of 0.569689 on 1 procs for 495 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 = -515.722354186 -515.725868901 -515.725868901 Force two-norm initial, final = 0.976059 2.34531e-05 Force max component initial, final = 0.886225 1.94215e-05 Final line search alpha, max atom move = 1 1.94215e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46277 | 0.46277 | 0.46277 | 0.0 | 81.23 Neigh | 0.037827 | 0.037827 | 0.037827 | 0.0 | 6.64 Comm | 0.017869 | 0.017869 | 0.017869 | 0.0 | 3.14 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.10 Other | | 0.05055 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 201673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201673 -515.65912 -515.65912 407.62355 -100.66538 258.38469 1065.1513 -515.65912 0 201700 -515.66194 -515.66194 128.39525 232.61105 251.89668 -99.321993 -515.66194 0 201800 -515.66222 -515.66222 2.1154238 8.7970175 0.52771968 -2.9784658 -515.66222 0 201900 -515.66222 -515.66222 -0.25101575 1.0386954 -1.5350901 -0.25665247 -515.66222 0 202000 -515.66222 -515.66222 -0.52730074 -1.5495915 0.63535538 -0.66766607 -515.66222 0 202100 -515.66222 -515.66222 -0.0033964467 -0.021516062 -0.024875417 0.036202139 -515.66222 0 202115 -515.66222 -515.66222 0.0089468579 0.0097539189 0.0077617124 0.0093249424 -515.66222 0 Loop time of 0.485651 on 1 procs for 442 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.659115848 -515.662218647 -515.662218647 Force two-norm initial, final = 0.909817 1.27065e-05 Force max component initial, final = 0.842255 7.71531e-06 Final line search alpha, max atom move = 1 7.71531e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39058 | 0.39058 | 0.39058 | 0.0 | 80.42 Neigh | 0.033802 | 0.033802 | 0.033802 | 0.0 | 6.96 Comm | 0.014503 | 0.014503 | 0.014503 | 0.0 | 2.99 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.10 Other | | 0.04618 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 202115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202115 -515.609 -515.609 326.46949 -112.48513 192.94398 898.94962 -515.609 0 202200 -515.61112 -515.61112 -50.298911 -19.197319 -86.159919 -45.539494 -515.61112 0 202300 -515.61114 -515.61114 1.8925837 -5.3927304 0.52051097 10.549971 -515.61114 0 202400 -515.61114 -515.61114 -0.15190462 -0.62590301 0.046233629 0.12395552 -515.61114 0 202500 -515.61114 -515.61114 0.12852624 0.14581769 0.11415369 0.12560735 -515.61114 0 202600 -515.61114 -515.61114 -0.00064896248 0.02982409 0.0072118977 -0.038982875 -515.61114 0 202637 -515.61114 -515.61114 0.00032357311 -3.3291502e-05 -0.00016086938 0.0011648802 -515.61114 0 Loop time of 0.709972 on 1 procs for 522 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.608996514 -515.611136458 -515.611136458 Force two-norm initial, final = 0.763805 1.80628e-06 Force max component initial, final = 0.711023 9.21319e-07 Final line search alpha, max atom move = 1 9.21319e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61842 | 0.61842 | 0.61842 | 0.0 | 87.10 Neigh | 0.026266 | 0.026266 | 0.026266 | 0.0 | 3.70 Comm | 0.016613 | 0.016613 | 0.016613 | 0.0 | 2.34 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.08 Other | | 0.04803 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 202637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202637 -515.57242 -515.57242 280.80551 -23.949285 142.82927 723.53655 -515.57242 0 202700 -515.57371 -515.57371 -24.818632 -48.154401 -14.32553 -11.975965 -515.57371 0 202800 -515.57374 -515.57374 3.7635047 6.456913 1.4274226 3.4061786 -515.57374 0 202900 -515.57374 -515.57374 -1.0388704 0.67771587 -2.1333853 -1.6609418 -515.57374 0 203000 -515.57374 -515.57374 -0.22049823 -0.012255179 -0.52034046 -0.12889906 -515.57374 0 203100 -515.57374 -515.57374 0.0072386296 0.040800756 0.019564422 -0.03864929 -515.57374 0 203200 -515.57374 -515.57374 0.016748987 0.011036299 0.013367649 0.025843014 -515.57374 0 203300 -515.57374 -515.57374 0.0033544365 0.0040782735 0.0040399608 0.0019450751 -515.57374 0 203345 -515.57374 -515.57374 -1.9027598e-05 9.9420593e-05 0.00014997739 -0.00030648077 -515.57374 0 Loop time of 1.20641 on 1 procs for 708 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.572417009 -515.57374444 -515.57374444 Force two-norm initial, final = 0.606672 5.075e-07 Force max component initial, final = 0.572405 2.42458e-07 Final line search alpha, max atom move = 1 2.42458e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99934 | 0.99934 | 0.99934 | 0.0 | 82.84 Neigh | 0.05996 | 0.05996 | 0.05996 | 0.0 | 4.97 Comm | 0.06282 | 0.06282 | 0.06282 | 0.0 | 5.21 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.06 Other | | 0.08336 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203345 -515.55092 -515.55092 198.09508 -7.5672065 93.448063 508.40438 -515.55092 0 203400 -515.55149 -515.55149 3.6622219 -5.4358556 4.8084225 11.614099 -515.55149 0 203500 -515.55151 -515.55151 -0.22926614 -0.11246397 -0.92278763 0.34745317 -515.55151 0 203600 -515.55151 -515.55151 -0.780518 0.77892368 -1.4373926 -1.6830851 -515.55151 0 203700 -515.55151 -515.55151 0.043173588 0.032201179 0.04084539 0.056474194 -515.55151 0 203800 -515.55151 -515.55151 -0.02273261 -0.025454489 -0.021335137 -0.021408204 -515.55151 0 203900 -515.55151 -515.55151 -0.0006758909 -0.00070459953 -0.00056925046 -0.00075382271 -515.55151 0 204000 -515.55151 -515.55151 -1.0305468e-06 -6.542701e-06 2.0305654e-06 1.4204952e-06 -515.55151 0 204050 -515.55151 -515.55151 -2.566811e-09 -1.4794875e-09 -3.4050552e-09 -2.8158902e-09 -515.55151 0 Loop time of 0.973978 on 1 procs for 705 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.550921164 -515.551513314 -515.551513314 Force two-norm initial, final = 0.422239 1.12357e-10 Force max component initial, final = 0.402286 2.94605e-11 Final line search alpha, max atom move = 1 2.94605e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83434 | 0.83434 | 0.83434 | 0.0 | 85.66 Neigh | 0.020545 | 0.020545 | 0.020545 | 0.0 | 2.11 Comm | 0.021051 | 0.021051 | 0.021051 | 0.0 | 2.16 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.07 Other | | 0.09717 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204050 -515.54261 -515.54261 93.476234 -20.563228 39.353611 261.63832 -515.54261 0 204100 -515.54273 -515.54273 -8.6502885 7.6078121 -2.7521225 -30.806555 -515.54273 0 204200 -515.54274 -515.54274 -0.14687515 0.27377982 -0.297905 -0.41650027 -515.54274 0 204300 -515.54274 -515.54274 -0.12354071 -0.13220941 -0.16976061 -0.068652102 -515.54274 0 204400 -515.54274 -515.54274 -0.13677964 -0.16996981 -0.059198589 -0.18117053 -515.54274 0 204500 -515.54274 -515.54274 0.00039513559 -0.0018329922 -0.0016999529 0.0047183519 -515.54274 0 204600 -515.54274 -515.54274 -1.6713965e-05 -1.1653551e-05 -8.5309254e-06 -2.9957417e-05 -515.54274 0 204700 -515.54274 -515.54274 4.8255514e-08 6.9275707e-08 3.2627986e-08 4.2862848e-08 -515.54274 0 204758 -515.54274 -515.54274 -1.6545288e-09 -5.5399803e-09 6.0181528e-09 -5.441759e-09 -515.54274 0 Loop time of 0.884302 on 1 procs for 708 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.542607446 -515.54273679 -515.54273679 Force two-norm initial, final = 0.213952 9.28143e-12 Force max component initial, final = 0.207055 4.76299e-12 Final line search alpha, max atom move = 1 4.76299e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77002 | 0.77002 | 0.77002 | 0.0 | 87.08 Neigh | 0.011869 | 0.011869 | 0.011869 | 0.0 | 1.34 Comm | 0.021316 | 0.021316 | 0.021316 | 0.0 | 2.41 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.09 Other | | 0.08018 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 204758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204758 -515.54727 -515.54727 20.179761 54.511355 -14.440145 20.468073 -515.54727 0 204800 -515.54728 -515.54728 0.48756056 0.28980417 0.72173074 0.45114675 -515.54728 0 204900 -515.54728 -515.54728 0.037382691 -0.018658917 0.089474619 0.04133237 -515.54728 0 205000 -515.54728 -515.54728 0.006037029 -0.00082523685 0.012900244 0.00603608 -515.54728 0 205064 -515.54728 -515.54728 0.00036561127 7.327747e-06 0.0016494715 -0.00055996543 -515.54728 0 Loop time of 0.465136 on 1 procs for 306 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.547265001 -515.547276432 -515.547276432 Force two-norm initial, final = 0.0517676 2.90232e-06 Force max component initial, final = 0.043142 1.30547e-06 Final line search alpha, max atom move = 1 1.30547e-06 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39825 | 0.39825 | 0.39825 | 0.0 | 85.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0209 | 0.0209 | 0.0209 | 0.0 | 4.49 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.07 Other | | 0.04557 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 205064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205064 -515.5649 -515.5649 -76.119195 52.818494 -62.077464 -219.09862 -515.5649 0 205100 -515.56513 -515.56513 -19.471367 -4.4061613 -18.573392 -35.434549 -515.56513 0 205200 -515.56515 -515.56515 -1.2456533 -6.1605167 -1.459647 3.8832037 -515.56515 0 205300 -515.56515 -515.56515 -0.495819 -0.07000979 -1.1423084 -0.27513878 -515.56515 0 205400 -515.56515 -515.56515 0.14240942 0.13893204 0.12151305 0.16678316 -515.56515 0 205500 -515.56515 -515.56515 -0.0018741209 -0.0013278807 -0.0016501026 -0.0026443795 -515.56515 0 205600 -515.56515 -515.56515 -2.4397523e-06 -3.6709861e-06 -6.0148009e-06 2.3665299e-06 -515.56515 0 205700 -515.56515 -515.56515 -5.1194294e-07 -3.6999473e-07 -7.6244897e-07 -4.0338512e-07 -515.56515 0 205754 -515.56515 -515.56515 -8.2844147e-09 -1.7842058e-08 -2.3233046e-08 1.622186e-08 -515.56515 0 Loop time of 0.70186 on 1 procs for 690 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.56490017 -515.565149299 -515.565149299 Force two-norm initial, final = 0.201361 2.74308e-11 Force max component initial, final = 0.173403 1.83866e-11 Final line search alpha, max atom move = 1 1.83866e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5998 | 0.5998 | 0.5998 | 0.0 | 85.46 Neigh | 0.021329 | 0.021329 | 0.021329 | 0.0 | 3.04 Comm | 0.019711 | 0.019711 | 0.019711 | 0.0 | 2.81 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.10 Other | | 0.0602 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 205754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205754 -515.59655 -515.59655 -207.53987 21.814613 -119.77795 -524.65629 -515.59655 0 205800 -515.59747 -515.59747 2.1043617 6.8955039 12.492629 -13.075048 -515.59747 0 205900 -515.5975 -515.5975 1.932428 2.0740781 2.9237896 0.79941619 -515.5975 0 206000 -515.5975 -515.5975 -0.2186293 -0.77117576 -0.54453211 0.65981996 -515.5975 0 206100 -515.5975 -515.5975 0.46316019 0.4938734 0.69192029 0.20368688 -515.5975 0 206194 -515.5975 -515.5975 0.00066869486 0.000253311 0.00069782615 0.0010549474 -515.5975 0 Loop time of 0.642239 on 1 procs for 440 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.596545884 -515.597499054 -515.597499054 Force two-norm initial, final = 0.449248 2.80774e-06 Force max component initial, final = 0.415207 8.34883e-07 Final line search alpha, max atom move = 1 8.34883e-07 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55718 | 0.55718 | 0.55718 | 0.0 | 86.76 Neigh | 0.030544 | 0.030544 | 0.030544 | 0.0 | 4.76 Comm | 0.014338 | 0.014338 | 0.014338 | 0.0 | 2.23 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.07 Other | | 0.03963 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 206194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206194 -515.64121 -515.64121 -231.71895 126.44974 -156.05541 -665.55119 -515.64121 0 206200 -515.6423 -515.6423 -17.703619 -9.6859806 -59.181662 15.756784 -515.6423 0 206300 -515.64279 -515.64279 3.0502332 -0.076724768 0.87917245 8.348252 -515.64279 0 206400 -515.6428 -515.6428 0.24517792 -0.69490914 -0.82594426 2.2563872 -515.6428 0 206500 -515.6428 -515.6428 0.46729686 0.39077658 1.0040309 0.0070831121 -515.6428 0 206600 -515.6428 -515.6428 -0.00018744078 0.004340338 -0.0096476315 0.0047449712 -515.6428 0 206700 -515.6428 -515.6428 -8.2169666e-05 -5.2242506e-05 -0.00011956201 -7.4704479e-05 -515.6428 0 206786 -515.6428 -515.6428 -2.5507518e-09 3.7758829e-08 4.2293061e-08 -8.7704146e-08 -515.6428 0 Loop time of 1.13583 on 1 procs for 592 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.64120958 -515.642803406 -515.642803406 Force two-norm initial, final = 0.579863 2.21352e-10 Force max component initial, final = 0.526628 6.93999e-11 Final line search alpha, max atom move = 1 6.93999e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97618 | 0.97618 | 0.97618 | 0.0 | 85.94 Neigh | 0.027831 | 0.027831 | 0.027831 | 0.0 | 2.45 Comm | 0.018861 | 0.018861 | 0.018861 | 0.0 | 1.66 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.016296 | 0.016296 | 0.016296 | 0.0 | 1.43 Other | | 0.09656 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206786 -515.69744 -515.69744 -318.49979 71.868804 -215.04451 -812.32367 -515.69744 0 206800 -515.6995 -515.6995 178.56707 158.1057 -98.135806 475.73132 -515.6995 0 206900 -515.69987 -515.69987 0.75235173 -2.1797608 -3.5447955 7.9816115 -515.69987 0 207000 -515.69988 -515.69988 -1.502483 -1.1599716 -0.56611847 -2.781359 -515.69988 0 207100 -515.69988 -515.69988 -0.029441479 -0.073412469 0.0090097361 -0.023921703 -515.69988 0 207200 -515.69988 -515.69988 -0.015936673 -0.058463782 0.088211149 -0.077557387 -515.69988 0 207300 -515.69988 -515.69988 -3.3428476e-05 -5.5770441e-05 -1.0957475e-05 -3.3557511e-05 -515.69988 0 207400 -515.69988 -515.69988 -7.204523e-08 2.9705876e-07 -2.2663276e-08 -4.9053117e-07 -515.69988 0 207475 -515.69988 -515.69988 2.5072208e-09 1.4393628e-08 4.0282314e-09 -1.0900197e-08 -515.69988 0 Loop time of 1.48768 on 1 procs for 689 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.697440586 -515.699875111 -515.699875111 Force two-norm initial, final = 0.704842 1.76161e-11 Force max component initial, final = 0.642648 1.13838e-11 Final line search alpha, max atom move = 1 1.13838e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2889 | 1.2889 | 1.2889 | 0.0 | 86.64 Neigh | 0.070379 | 0.070379 | 0.070379 | 0.0 | 4.73 Comm | 0.020927 | 0.020927 | 0.020927 | 0.0 | 1.41 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.06 Other | | 0.1065 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 207475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207475 -515.76248 -515.76248 -299.99643 189.90862 -241.36598 -848.53192 -515.76248 0 207500 -515.7649 -515.7649 -3.720607 -2.3043336 26.124866 -34.982353 -515.7649 0 207600 -515.76524 -515.76524 0.1951305 -2.3735745 12.429433 -9.4704668 -515.76524 0 207700 -515.76525 -515.76525 -0.34689286 -0.37056646 1.3194727 -1.9895848 -515.76525 0 207800 -515.76525 -515.76525 -0.038194783 0.15032316 -0.32042141 0.055513904 -515.76525 0 207900 -515.76525 -515.76525 0.0017941053 -0.0054613125 0.0048363587 0.0060072698 -515.76525 0 207911 -515.76525 -515.76525 0.004429617 0.0044317098 0.0038145243 0.0050426169 -515.76525 0 Loop time of 0.897874 on 1 procs for 436 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.762484972 -515.765245322 -515.765245322 Force two-norm initial, final = 0.754018 7.62645e-06 Force max component initial, final = 0.671132 3.9886e-06 Final line search alpha, max atom move = 1 3.9886e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76043 | 0.76043 | 0.76043 | 0.0 | 84.69 Neigh | 0.067605 | 0.067605 | 0.067605 | 0.0 | 7.53 Comm | 0.014708 | 0.014708 | 0.014708 | 0.0 | 1.64 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.05 Other | | 0.05456 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 207911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207911 -515.82929 -515.82929 -259.2699 284.83176 -260.78181 -801.85965 -515.82929 0 208000 -515.83186 -515.83186 13.658218 32.619052 10.52439 -2.1687893 -515.83186 0 208100 -515.83189 -515.83189 -0.73433151 -1.0598431 2.1079437 -3.251095 -515.83189 0 208200 -515.83189 -515.83189 0.44477357 -0.2805987 -0.54793329 2.1628527 -515.83189 0 208300 -515.83189 -515.83189 0.019144762 0.048973335 -0.11582158 0.12428253 -515.83189 0 208400 -515.83189 -515.83189 0.00024190713 -0.0030468093 0.0084157111 -0.0046431805 -515.83189 0 208500 -515.83189 -515.83189 1.5399598e-05 1.6619058e-05 5.6072779e-06 2.3972457e-05 -515.83189 0 208600 -515.83189 -515.83189 1.9320307e-07 7.8936072e-07 -2.7195191e-06 2.5097676e-06 -515.83189 0 208636 -515.83189 -515.83189 -2.117022e-07 -3.5308501e-07 2.1947219e-07 -5.0149378e-07 -515.83189 0 Loop time of 0.86065 on 1 procs for 725 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.82929096 -515.831894976 -515.831894976 Force two-norm initial, final = 0.742869 5.33606e-10 Force max component initial, final = 0.634073 3.96589e-10 Final line search alpha, max atom move = 1 3.96589e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7076 | 0.7076 | 0.7076 | 0.0 | 82.22 Neigh | 0.068479 | 0.068479 | 0.068479 | 0.0 | 7.96 Comm | 0.023163 | 0.023163 | 0.023163 | 0.0 | 2.69 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.08 Other | | 0.06054 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 108 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208636 -515.88911 -515.88911 -229.0884 327.72289 -272.35449 -742.6336 -515.88911 0 208700 -515.89124 -515.89124 1.5306353 9.523943 -12.422138 7.4901016 -515.89124 0 208800 -515.8913 -515.8913 13.290322 6.1582291 11.36015 22.352587 -515.8913 0 208900 -515.8913 -515.8913 0.11919874 0.3929045 0.09271197 -0.12802025 -515.8913 0 209000 -515.8913 -515.8913 -0.0046811804 0.00096570712 -0.00086493537 -0.014144313 -515.8913 0 209100 -515.8913 -515.8913 -8.5365198e-05 -0.00046196359 9.2141921e-05 0.00011372608 -515.8913 0 209106 -515.8913 -515.8913 -0.00029501734 -0.0002448831 -0.00030639918 -0.00033376974 -515.8913 0 Loop time of 0.555085 on 1 procs for 470 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889110234 -515.891299865 -515.891299865 Force two-norm initial, final = 0.70867 4.08765e-07 Force max component initial, final = 0.587123 2.63901e-07 Final line search alpha, max atom move = 1 2.63901e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46362 | 0.46362 | 0.46362 | 0.0 | 83.52 Neigh | 0.036893 | 0.036893 | 0.036893 | 0.0 | 6.65 Comm | 0.014764 | 0.014764 | 0.014764 | 0.0 | 2.66 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.09 Other | | 0.03924 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 209106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209106 -515.93363 -515.93363 -149.44408 356.45779 -266.54639 -538.24363 -515.93363 0 209200 -515.93473 -515.93473 7.9243383 -3.6745557 12.793789 14.653782 -515.93473 0 209300 -515.93474 -515.93474 -0.56786354 -0.20356202 -0.42080103 -1.0792276 -515.93474 0 209400 -515.93474 -515.93474 -1.1842983 -1.2949761 -1.3925337 -0.8653852 -515.93474 0 209500 -515.93474 -515.93474 -1.2288979 -0.50721007 -2.0919762 -1.0875075 -515.93474 0 209600 -515.93474 -515.93474 0.091662202 0.16576027 0.20670022 -0.097473884 -515.93474 0 209640 -515.93474 -515.93474 0.049398441 0.11278512 0.033388362 0.0020218394 -515.93474 0 Loop time of 0.638861 on 1 procs for 534 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.933634102 -515.934741674 -515.934741674 Force two-norm initial, final = 0.571196 0.000113862 Force max component initial, final = 0.425452 8.91207e-05 Final line search alpha, max atom move = 1 8.91207e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50691 | 0.50691 | 0.50691 | 0.0 | 79.35 Neigh | 0.031775 | 0.031775 | 0.031775 | 0.0 | 4.97 Comm | 0.023332 | 0.023332 | 0.023332 | 0.0 | 3.65 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.08 Other | | 0.07622 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 209640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209640 -515.95121 -515.95121 -42.285319 339.34048 -238.96304 -227.2334 -515.95121 0 209700 -515.95138 -515.95138 8.7653476 8.9812858 14.778145 2.5366124 -515.95138 0 209800 -515.95138 -515.95138 -1.2416817 -3.3240782 2.0756837 -2.4766505 -515.95138 0 209900 -515.95138 -515.95138 -0.16955035 1.1543836 -1.1511008 -0.51193389 -515.95138 0 210000 -515.95138 -515.95138 0.85240152 1.1225638 0.16732988 1.2673109 -515.95138 0 210100 -515.95138 -515.95138 -0.25124986 -0.24476278 -0.23300491 -0.27598189 -515.95138 0 210200 -515.95138 -515.95138 -0.0024649736 -0.0037461094 -0.0021815777 -0.0014672337 -515.95138 0 210225 -515.95138 -515.95138 0.00018811082 -0.00025686138 -0.0001841852 0.001005379 -515.95138 0 Loop time of 0.759351 on 1 procs for 585 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.951213298 -515.951383968 -515.951383968 Force two-norm initial, final = 0.377095 1.54539e-06 Force max component initial, final = 0.268197 7.94641e-07 Final line search alpha, max atom move = 1 7.94641e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65177 | 0.65177 | 0.65177 | 0.0 | 85.83 Neigh | 0.020446 | 0.020446 | 0.020446 | 0.0 | 2.69 Comm | 0.016258 | 0.016258 | 0.016258 | 0.0 | 2.14 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0052099 | 0.0052099 | 0.0052099 | 0.0 | 0.69 Other | | 0.06553 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210225 -515.9325 -515.9325 108.46599 289.57545 -184.97397 220.79651 -515.9325 0 210300 -515.93276 -515.93276 0.019083394 18.392628 -8.2700085 -10.065369 -515.93276 0 210400 -515.93276 -515.93276 -0.23070941 0.52884124 -0.92583868 -0.2951308 -515.93276 0 210500 -515.93276 -515.93276 0.63753885 0.025301377 0.91859619 0.96871899 -515.93276 0 210600 -515.93276 -515.93276 -0.0055688414 0.0038074207 -0.015730882 -0.0047830628 -515.93276 0 210700 -515.93276 -515.93276 -0.010534211 -0.020100709 -0.00055048758 -0.010951438 -515.93276 0 210800 -515.93276 -515.93276 -0.00026586596 8.6572988e-05 -0.00038612684 -0.00049804403 -515.93276 0 210900 -515.93276 -515.93276 -5.3295398e-06 -1.0568788e-05 5.7693931e-06 -1.1189225e-05 -515.93276 0 210951 -515.93276 -515.93276 4.4636285e-07 1.3374729e-07 8.4167625e-07 3.6366502e-07 -515.93276 0 Loop time of 0.803979 on 1 procs for 726 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.932497287 -515.93276468 -515.93276468 Force two-norm initial, final = 0.332961 1.6995e-09 Force max component initial, final = 0.228858 6.6531e-10 Final line search alpha, max atom move = 1 6.6531e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69167 | 0.69167 | 0.69167 | 0.0 | 86.03 Neigh | 0.015016 | 0.015016 | 0.015016 | 0.0 | 1.87 Comm | 0.019564 | 0.019564 | 0.019564 | 0.0 | 2.43 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.14 Other | | 0.07651 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 210951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210951 -515.87578 -515.87578 297.63914 233.02038 -108.61654 768.51357 -515.87578 0 211000 -515.87787 -515.87787 5.4347769 6.8183041 6.8153292 2.6706974 -515.87787 0 211100 -515.87792 -515.87792 0.41477219 -0.041213335 0.80868298 0.47684693 -515.87792 0 211200 -515.87793 -515.87793 -0.38622771 -0.54232959 -0.096020422 -0.52033313 -515.87793 0 211300 -515.87793 -515.87793 -0.00014989059 -0.00020231202 -0.0016968407 0.0014494809 -515.87793 0 211330 -515.87793 -515.87793 0.0026987572 -0.012455918 0.012535075 0.008017115 -515.87793 0 Loop time of 0.449931 on 1 procs for 379 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.875778118 -515.87792554 -515.87792554 Force two-norm initial, final = 0.679012 1.53981e-05 Force max component initial, final = 0.607415 9.91001e-06 Final line search alpha, max atom move = 1 9.91001e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34934 | 0.34934 | 0.34934 | 0.0 | 77.64 Neigh | 0.05345 | 0.05345 | 0.05345 | 0.0 | 11.88 Comm | 0.012034 | 0.012034 | 0.012034 | 0.0 | 2.67 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.07 Other | | 0.03469 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211330 -515.78782 -515.78782 376.41748 75.031239 -91.942507 1146.1637 -515.78782 0 211400 -515.79258 -515.79258 -32.514514 -55.796201 -21.569077 -20.178265 -515.79258 0 211500 -515.79263 -515.79263 -2.6844355 -4.8940078 -1.5544604 -1.6048384 -515.79263 0 211600 -515.79263 -515.79263 0.69061091 1.0512992 -2.1497859 3.1703195 -515.79263 0 211700 -515.79263 -515.79263 0.030626455 0.14150279 -0.013954209 -0.035669214 -515.79263 0 211800 -515.79263 -515.79263 -0.0029883049 -0.0041629159 -0.0018723886 -0.0029296101 -515.79263 0 211842 -515.79263 -515.79263 -2.9882405e-06 1.9622902e-05 0.00016589536 -0.00019448299 -515.79263 0 Loop time of 0.672297 on 1 procs for 512 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.78782446 -515.792630283 -515.792630283 Force two-norm initial, final = 0.97232 2.13173e-07 Force max component initial, final = 0.906082 1.53728e-07 Final line search alpha, max atom move = 1 1.53728e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5547 | 0.5547 | 0.5547 | 0.0 | 82.51 Neigh | 0.02719 | 0.02719 | 0.02719 | 0.0 | 4.04 Comm | 0.023975 | 0.023975 | 0.023975 | 0.0 | 3.57 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.08 Other | | 0.06579 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211842 -515.67863 -515.67863 477.31164 -22.691549 -34.638913 1489.2654 -515.67863 0 211900 -515.68608 -515.68608 14.346907 25.52771 6.3936924 11.119319 -515.68608 0 212000 -515.6863 -515.6863 2.3483318 1.1327706 3.0636493 2.8485756 -515.6863 0 212100 -515.68631 -515.68631 -0.60477624 -0.18711044 -0.95959478 -0.6676235 -515.68631 0 212200 -515.68631 -515.68631 0.42791265 0.5564227 -0.13213506 0.85945032 -515.68631 0 212300 -515.68631 -515.68631 0.06615619 0.046854584 0.17862668 -0.027012699 -515.68631 0 212400 -515.68631 -515.68631 0.00018909921 -0.0010194316 0.0023181323 -0.00073140309 -515.68631 0 212473 -515.68631 -515.68631 -4.9741281e-06 -5.3212395e-06 -2.1946184e-05 1.234504e-05 -515.68631 0 Loop time of 0.793454 on 1 procs for 631 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.678631685 -515.686306764 -515.686306764 Force two-norm initial, final = 1.25399 4.0155e-08 Force max component initial, final = 1.17764 1.736e-08 Final line search alpha, max atom move = 1 1.736e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66305 | 0.66305 | 0.66305 | 0.0 | 83.57 Neigh | 0.041419 | 0.041419 | 0.041419 | 0.0 | 5.22 Comm | 0.029115 | 0.029115 | 0.029115 | 0.0 | 3.67 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.09 Other | | 0.05907 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 212473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212473 -515.5611 -515.5611 550.97715 -71.180443 1.654843 1722.457 -515.5611 0 212500 -515.56974 -515.56974 -49.697033 279.16633 -285.34139 -142.91604 -515.56974 0 212600 -515.57074 -515.57074 -35.222741 -23.062904 -48.305831 -34.299489 -515.57074 0 212700 -515.57076 -515.57076 -1.2158045 -2.1762858 -6.6538733 5.1827457 -515.57076 0 212800 -515.57076 -515.57076 0.63605427 0.02277737 1.7307896 0.15459586 -515.57076 0 212900 -515.57076 -515.57076 -0.042125281 0.10796524 -0.44530336 0.21096227 -515.57076 0 213000 -515.57076 -515.57076 -0.0058281501 -0.011454778 0.0035419125 -0.0095715852 -515.57076 0 213051 -515.57076 -515.57076 5.1906277e-05 -1.111799e-05 0.00010725324 5.9583579e-05 -515.57076 0 Loop time of 0.913923 on 1 procs for 578 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.561099561 -515.570759895 -515.570759895 Force two-norm initial, final = 1.4454 1.03272e-07 Force max component initial, final = 1.36253 8.48749e-08 Final line search alpha, max atom move = 1 8.48749e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72924 | 0.72924 | 0.72924 | 0.0 | 79.79 Neigh | 0.075406 | 0.075406 | 0.075406 | 0.0 | 8.25 Comm | 0.044448 | 0.044448 | 0.044448 | 0.0 | 4.86 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.07 Other | | 0.0641 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213051 -515.44576 -515.44576 581.13729 -87.979151 25.678639 1805.7124 -515.44576 0 213100 -515.45541 -515.45541 -25.612086 -8.3116862 -4.7051173 -63.819454 -515.45541 0 213200 -515.45588 -515.45588 1.7390272 2.1317413 5.4683298 -2.3829895 -515.45588 0 213300 -515.45589 -515.45589 -0.12643576 -0.43144543 -0.10531129 0.15744943 -515.45589 0 213400 -515.45589 -515.45589 -0.044557546 0.018111888 0.023973359 -0.17575788 -515.45589 0 213500 -515.45589 -515.45589 -0.0075933922 0.049523944 -0.012091828 -0.060212293 -515.45589 0 213600 -515.45589 -515.45589 0.00028831904 0.0014037485 0.00052696828 -0.0010657596 -515.45589 0 213700 -515.45589 -515.45589 -1.2962803e-06 1.0773992e-06 -4.5682283e-06 -3.9801181e-07 -515.45589 0 213800 -515.45589 -515.45589 -3.2049217e-08 -1.6700786e-07 1.0856308e-07 -3.770287e-08 -515.45589 0 213853 -515.45589 -515.45589 6.8598099e-09 1.1174731e-08 4.5536029e-10 8.9493381e-09 -515.45589 0 Loop time of 0.920112 on 1 procs for 802 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.445758098 -515.455885145 -515.455885145 Force two-norm initial, final = 1.51185 1.29081e-11 Force max component initial, final = 1.42899 8.84851e-12 Final line search alpha, max atom move = 1 8.84851e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78207 | 0.78207 | 0.78207 | 0.0 | 85.00 Neigh | 0.033689 | 0.033689 | 0.033689 | 0.0 | 3.66 Comm | 0.024046 | 0.024046 | 0.024046 | 0.0 | 2.61 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.10 Other | | 0.07928 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 213853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213853 -515.33928 -515.33928 560.51062 -70.919437 44.051921 1708.3994 -515.33928 0 213900 -515.34776 -515.34776 68.825593 94.312094 59.380866 52.783819 -515.34776 0 214000 -515.34825 -515.34825 -6.7577247 4.6917747 -15.207761 -9.7571883 -515.34825 0 214100 -515.34826 -515.34826 0.080263641 0.088295593 0.15297329 -0.00047795891 -515.34826 0 214200 -515.34826 -515.34826 0.018155005 0.0083728961 0.041202172 0.004889946 -515.34826 0 214207 -515.34826 -515.34826 -0.050323214 -0.073816962 -0.048466548 -0.028686134 -515.34826 0 Loop time of 0.739366 on 1 procs for 354 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.339281053 -515.34825532 -515.34825532 Force two-norm initial, final = 1.43192 7.65601e-05 Force max component initial, final = 1.35257 5.84728e-05 Final line search alpha, max atom move = 1 5.84728e-05 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56078 | 0.56078 | 0.56078 | 0.0 | 75.85 Neigh | 0.065482 | 0.065482 | 0.065482 | 0.0 | 8.86 Comm | 0.039217 | 0.039217 | 0.039217 | 0.0 | 5.30 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.05 Other | | 0.07341 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 214207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214207 -515.24405 -515.24405 471.65313 -158.15761 25.076073 1548.0409 -515.24405 0 214300 -515.25128 -515.25128 -19.171468 -32.636428 -1.4592846 -23.41869 -515.25128 0 214400 -515.25131 -515.25131 2.0301362 2.9615791 3.0436414 0.085188043 -515.25131 0 214500 -515.25131 -515.25131 1.1607492 1.0746283 1.1112802 1.2963391 -515.25131 0 214600 -515.25131 -515.25131 0.45703062 -0.0064108236 0.18145122 1.1960515 -515.25131 0 214700 -515.25131 -515.25131 0.13028963 0.19495012 0.18781663 0.008102135 -515.25131 0 214800 -515.25131 -515.25131 0.34258408 0.19843194 0.26460031 0.56471999 -515.25131 0 214900 -515.25131 -515.25131 0.47998888 1.2266272 0.35467911 -0.14133969 -515.25131 0 214970 -515.25131 -515.25131 0.013497865 0.042252966 0.012544652 -0.014304024 -515.25131 0 Loop time of 0.889749 on 1 procs for 763 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.244046495 -515.251312573 -515.251312573 Force two-norm initial, final = 1.30106 3.86722e-05 Force max component initial, final = 1.22613 3.34826e-05 Final line search alpha, max atom move = 1 3.34826e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74118 | 0.74118 | 0.74118 | 0.0 | 83.30 Neigh | 0.03258 | 0.03258 | 0.03258 | 0.0 | 3.66 Comm | 0.037234 | 0.037234 | 0.037234 | 0.0 | 4.18 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.08 Other | | 0.07788 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 214970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214970 -515.16031 -515.16031 420.63264 -141.38141 30.276 1373.0033 -515.16031 0 215000 -515.16561 -515.16561 116.64584 205.68967 90.974658 53.273204 -515.16561 0 215100 -515.16599 -515.16599 -2.0408677 -8.6297221 15.366173 -12.859054 -515.16599 0 215200 -515.166 -515.166 -0.2649934 0.23319022 -1.1576883 0.12951789 -515.166 0 215300 -515.166 -515.166 0.097925074 0.40417764 0.080663277 -0.19106569 -515.166 0 215400 -515.166 -515.166 -0.26916709 -0.20113835 -0.22320203 -0.3831609 -515.166 0 215418 -515.166 -515.166 -0.0036656824 -0.028415005 -0.011402726 0.028820684 -515.166 0 Loop time of 0.553794 on 1 procs for 448 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.160311103 -515.166001512 -515.166001512 Force two-norm initial, final = 1.15325 3.99049e-05 Force max component initial, final = 1.08789 2.28342e-05 Final line search alpha, max atom move = 1 2.28342e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4331 | 0.4331 | 0.4331 | 0.0 | 78.21 Neigh | 0.043849 | 0.043849 | 0.043849 | 0.0 | 7.92 Comm | 0.026873 | 0.026873 | 0.026873 | 0.0 | 4.85 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.08 Other | | 0.04942 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 215418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215418 -515.08979 -515.08979 369.75236 -97.346737 35.215904 1171.3879 -515.08979 0 215500 -515.0939 -515.0939 0.092186592 7.5189758 -5.8246667 -1.4177493 -515.0939 0 215600 -515.09394 -515.09394 0.50839716 5.3664564 -5.5202907 1.6790258 -515.09394 0 215700 -515.09394 -515.09394 1.4768623 1.4548252 0.063148515 2.9126131 -515.09394 0 215800 -515.09394 -515.09394 0.37209762 0.29550675 -0.059355502 0.88014162 -515.09394 0 215900 -515.09394 -515.09394 0.091149987 0.15209803 -0.015733337 0.13708527 -515.09394 0 216000 -515.09394 -515.09394 0.016743558 0.00079092173 0.019428447 0.030011307 -515.09394 0 216036 -515.09394 -515.09394 0.010772349 0.0071779859 0.0021290372 0.023010024 -515.09394 0 Loop time of 0.67572 on 1 procs for 618 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.089787991 -515.093939997 -515.093939997 Force two-norm initial, final = 0.981903 4.35265e-05 Force max component initial, final = 0.928448 1.82371e-05 Final line search alpha, max atom move = 1 1.82371e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54605 | 0.54605 | 0.54605 | 0.0 | 80.81 Neigh | 0.060529 | 0.060529 | 0.060529 | 0.0 | 8.96 Comm | 0.017963 | 0.017963 | 0.017963 | 0.0 | 2.66 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.09 Other | | 0.05044 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 216036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216036 -515.03331 -515.03331 301.71537 -52.346735 13.737501 943.75535 -515.03331 0 216100 -515.036 -515.036 -106.84019 -184.59499 -60.191408 -75.73418 -515.036 0 216200 -515.03604 -515.03604 1.0770275 5.9314689 1.4169716 -4.1173581 -515.03604 0 216300 -515.03604 -515.03604 -0.087217653 -0.87479898 0.17029002 0.442856 -515.03604 0 216400 -515.03604 -515.03604 0.0012339748 -0.0030794359 0.0058821719 0.0008991885 -515.03604 0 216500 -515.03604 -515.03604 -0.00053652946 -0.0010213704 -0.00019451724 -0.00039370076 -515.03604 0 216534 -515.03604 -515.03604 -0.00022147853 -0.00019255531 -0.00016624325 -0.00030563704 -515.03604 0 Loop time of 0.675337 on 1 procs for 498 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.033309526 -515.03604482 -515.03604482 Force two-norm initial, final = 0.789221 3.17789e-07 Force max component initial, final = 0.748249 2.42316e-07 Final line search alpha, max atom move = 1 2.42316e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57616 | 0.57616 | 0.57616 | 0.0 | 85.31 Neigh | 0.027795 | 0.027795 | 0.027795 | 0.0 | 4.12 Comm | 0.014667 | 0.014667 | 0.014667 | 0.0 | 2.17 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.07 Other | | 0.05611 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 216534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216534 -514.99186 -514.99186 221.91099 -3.5340643 -32.044192 701.31122 -514.99186 0 216600 -514.99335 -514.99335 -5.6932273 6.4604744 -14.962503 -8.5776533 -514.99335 0 216700 -514.99339 -514.99339 -0.053420885 -1.5096551 0.70729487 0.64209756 -514.99339 0 216800 -514.99339 -514.99339 1.6965091 3.0744217 0.019192737 1.9959127 -514.99339 0 216900 -514.99339 -514.99339 -0.10356375 0.022259787 -0.18365658 -0.14929444 -514.99339 0 217000 -514.99339 -514.99339 -0.00029607234 -0.0012917644 -0.0014781856 0.0018817329 -514.99339 0 217010 -514.99339 -514.99339 -2.45298e-06 1.4544697e-06 4.5156561e-06 -1.3329066e-05 -514.99339 0 Loop time of 0.52265 on 1 procs for 476 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 = -514.991859083 -514.993390991 -514.993390991 Force two-norm initial, final = 0.586102 7.267e-08 Force max component initial, final = 0.55617 1.80458e-08 Final line search alpha, max atom move = 1 1.80458e-08 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41699 | 0.41699 | 0.41699 | 0.0 | 79.78 Neigh | 0.032715 | 0.032715 | 0.032715 | 0.0 | 6.26 Comm | 0.015124 | 0.015124 | 0.015124 | 0.0 | 2.89 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.10 Other | | 0.05719 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217010 -514.9659 -514.9659 174.40944 64.753473 -23.03663 481.51147 -514.9659 0 217100 -514.96662 -514.96662 -15.194515 -5.0564026 -28.457124 -12.070018 -514.96662 0 217200 -514.96662 -514.96662 -0.33866023 -1.0849112 0.57862718 -0.50969672 -514.96662 0 217300 -514.96662 -514.96662 -0.098257639 0.30136112 -0.51172769 -0.084406343 -514.96662 0 217400 -514.96662 -514.96662 -0.054868404 -0.1320623 0.088666855 -0.12120977 -514.96662 0 217500 -514.96662 -514.96662 -0.012839868 -0.016379725 -0.026174047 0.0040341688 -514.96662 0 217600 -514.96662 -514.96662 -9.8114949e-05 0.00038272639 -8.6582507e-06 -0.00066841299 -514.96662 0 217700 -514.96662 -514.96662 -0.00019913604 -0.00026184344 0.00021207191 -0.0005476366 -514.96662 0 217800 -514.96662 -514.96662 9.7002997e-08 -8.8249912e-07 1.3390869e-06 -1.6557876e-07 -514.96662 0 217892 -514.96662 -514.96662 -1.3050442e-08 2.6073639e-10 -3.2145566e-08 -7.2664977e-09 -514.96662 0 Loop time of 1.32433 on 1 procs for 882 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.96589614 -514.966623476 -514.966623476 Force two-norm initial, final = 0.405577 2.63315e-11 Force max component initial, final = 0.381933 2.5502e-11 Final line search alpha, max atom move = 1 2.5502e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1267 | 1.1267 | 1.1267 | 0.0 | 85.07 Neigh | 0.023835 | 0.023835 | 0.023835 | 0.0 | 1.80 Comm | 0.041171 | 0.041171 | 0.041171 | 0.0 | 3.11 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.07 Other | | 0.1316 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 217892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217892 -514.95357 -514.95357 51.242408 -41.114037 -16.944776 211.78604 -514.95357 0 217900 -514.95368 -514.95368 101.18617 25.119366 99.947197 178.49195 -514.95368 0 218000 -514.95372 -514.95372 1.7434672 0.015850918 7.9306521 -2.7161013 -514.95372 0 218100 -514.95372 -514.95372 0.016047035 0.31632465 -0.1824709 -0.085712637 -514.95372 0 218200 -514.95372 -514.95372 -0.015918656 -0.031901535 -0.065909076 0.050054642 -514.95372 0 218300 -514.95372 -514.95372 -8.3171228e-05 -0.00015537659 -0.00016894788 7.4810794e-05 -514.95372 0 218400 -514.95372 -514.95372 -2.4759815e-07 -5.1703185e-08 -4.3640699e-07 -2.5468428e-07 -514.95372 0 218473 -514.95372 -514.95372 -4.149994e-09 -4.7628554e-08 -1.0652834e-09 3.6243856e-08 -514.95372 0 Loop time of 0.681357 on 1 procs for 581 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.953571157 -514.9537171 -514.9537171 Force two-norm initial, final = 0.180514 4.92621e-11 Force max component initial, final = 0.168012 3.77867e-11 Final line search alpha, max atom move = 1 3.77867e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58802 | 0.58802 | 0.58802 | 0.0 | 86.30 Neigh | 0.013644 | 0.013644 | 0.013644 | 0.0 | 2.00 Comm | 0.031665 | 0.031665 | 0.031665 | 0.0 | 4.65 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.08 Other | | 0.04739 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218473 -514.95345 -514.95345 -1.0698648 8.4091621 -10.387511 -1.2312456 -514.95345 0 218500 -514.95345 -514.95345 -0.12672438 -0.12898489 -0.049616492 -0.20157176 -514.95345 0 218600 -514.95345 -514.95345 0.0001082055 6.0596541e-05 0.00061334241 -0.00034932244 -514.95345 0 218619 -514.95345 -514.95345 0.00057972991 0.00086075192 0.00034687119 0.00053156663 -514.95345 0 Loop time of 0.144652 on 1 procs for 146 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 = -514.953447616 -514.953447658 -514.953447658 Force two-norm initial, final = 0.0106575 8.7627e-07 Force max component initial, final = 0.00824094 6.82875e-07 Final line search alpha, max atom move = 1 6.82875e-07 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12774 | 0.12774 | 0.12774 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038838 | 0.0038838 | 0.0038838 | 0.0 | 2.68 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.10 Other | | 0.01285 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 218619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218619 -514.96569 -514.96569 -51.801744 57.323749 -3.7125525 -209.01643 -514.96569 0 218700 -514.96583 -514.96583 -4.1272087 -5.7919967 -4.153907 -2.4357223 -514.96583 0 218800 -514.96583 -514.96583 -1.8063227 -1.6039533 -0.81907704 -2.9959378 -514.96583 0 218900 -514.96583 -514.96583 -0.60083856 -0.29297333 -0.49570745 -1.0138349 -514.96583 0 219000 -514.96583 -514.96583 0.29593814 -0.098031975 0.37514553 0.61070086 -514.96583 0 219066 -514.96583 -514.96583 -0.026392704 0.0048945051 -0.028678953 -0.055393664 -514.96583 0 Loop time of 0.626323 on 1 procs for 447 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.96569228 -514.96583444 -514.96583444 Force two-norm initial, final = 0.180188 5.75444e-05 Force max component initial, final = 0.165823 4.39473e-05 Final line search alpha, max atom move = 1 4.39473e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55527 | 0.55527 | 0.55527 | 0.0 | 88.66 Neigh | 0.0098343 | 0.0098343 | 0.0098343 | 0.0 | 1.57 Comm | 0.01201 | 0.01201 | 0.01201 | 0.0 | 1.92 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.07 Other | | 0.0487 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 219066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219066 -514.99138 -514.99138 -163.66196 -37.331207 3.1049057 -456.75958 -514.99138 0 219100 -514.99203 -514.99203 -14.996531 -6.3076127 -24.09559 -14.586389 -514.99203 0 219200 -514.99207 -514.99207 -0.30063754 4.332572 0.10943186 -5.3439165 -514.99207 0 219300 -514.99207 -514.99207 -0.3547385 -1.5812727 -1.0429018 1.559959 -514.99207 0 219400 -514.99207 -514.99207 0.28103736 -0.021008181 0.8741099 -0.0099896337 -514.99207 0 219500 -514.99207 -514.99207 -0.073680176 0.02254191 -0.062301987 -0.18128045 -514.99207 0 219600 -514.99207 -514.99207 -0.0014984398 -0.0044552513 -0.0013709314 0.0013308632 -514.99207 0 219700 -514.99207 -514.99207 -0.00011447004 -0.001415548 0.00045113753 0.00062100033 -514.99207 0 219777 -514.99207 -514.99207 4.0164155e-06 5.4960154e-06 2.73533e-06 3.8179012e-06 -514.99207 0 Loop time of 0.815534 on 1 procs for 711 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.991381663 -514.992074318 -514.992074318 Force two-norm initial, final = 0.382199 2.70368e-08 Force max component initial, final = 0.362352 6.60708e-09 Final line search alpha, max atom move = 1 6.60708e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6844 | 0.6844 | 0.6844 | 0.0 | 83.92 Neigh | 0.025972 | 0.025972 | 0.025972 | 0.0 | 3.18 Comm | 0.032913 | 0.032913 | 0.032913 | 0.0 | 4.04 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.08 Other | | 0.07144 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219777 -515.03283 -515.03283 -209.78128 12.222 12.872961 -654.4388 -515.03283 0 219800 -515.03411 -515.03411 -32.416011 50.230782 -13.010947 -134.46787 -515.03411 0 219900 -515.03428 -515.03428 8.6138855 16.708597 8.0073801 1.1256796 -515.03428 0 220000 -515.03428 -515.03428 -3.0147788 -1.3619307 -6.3881039 -1.2943019 -515.03428 0 220100 -515.03428 -515.03428 -0.21271773 -1.4193211 0.83224352 -0.051075581 -515.03428 0 220200 -515.03428 -515.03428 -0.29599561 -0.57397386 0.31932492 -0.6333379 -515.03428 0 220300 -515.03428 -515.03428 -0.0081764388 -0.011648024 -0.0035297537 -0.0093515391 -515.03428 0 220312 -515.03428 -515.03428 -0.018924134 -0.0051973729 -0.045101019 -0.0064740111 -515.03428 0 Loop time of 0.576068 on 1 procs for 535 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.032827164 -515.034283353 -515.034283353 Force two-norm initial, final = 0.546632 3.69727e-05 Force max component initial, final = 0.519098 3.57667e-05 Final line search alpha, max atom move = 1 3.57667e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45908 | 0.45908 | 0.45908 | 0.0 | 79.69 Neigh | 0.056099 | 0.056099 | 0.056099 | 0.0 | 9.74 Comm | 0.016319 | 0.016319 | 0.016319 | 0.0 | 2.83 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.09 Other | | 0.04393 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 220312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220312 -515.0893 -515.0893 -286.34023 50.95099 -44.435861 -865.53582 -515.0893 0 220400 -515.09186 -515.09186 25.102897 -16.928544 6.3528055 85.884431 -515.09186 0 220500 -515.09188 -515.09188 -0.32345117 -0.87038998 -1.1834974 1.0835339 -515.09188 0 220600 -515.09188 -515.09188 0.21129512 -0.46973874 0.1284687 0.9751554 -515.09188 0 220700 -515.09188 -515.09188 -0.074426438 -0.34347769 -1.2722241 1.3924224 -515.09188 0 220800 -515.09188 -515.09188 -0.00091636544 -0.035812821 -0.010112141 0.043175866 -515.09188 0 220900 -515.09188 -515.09188 -0.0008821319 -0.0014589928 -0.001641405 0.00045400215 -515.09188 0 221000 -515.09188 -515.09188 -1.3685169e-05 -7.1233779e-06 -7.3329423e-06 -2.6599186e-05 -515.09188 0 221100 -515.09188 -515.09188 -1.0217035e-09 -1.8687966e-08 2.1471207e-08 -5.8483523e-09 -515.09188 0 221131 -515.09188 -515.09188 6.765916e-09 8.8761949e-09 -5.8165259e-11 1.1479718e-08 -515.09188 0 Loop time of 1.02634 on 1 procs for 819 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.089299352 -515.091875739 -515.091875739 Force two-norm initial, final = 0.725078 1.42233e-11 Force max component initial, final = 0.686407 9.10412e-12 Final line search alpha, max atom move = 1 9.10412e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8636 | 0.8636 | 0.8636 | 0.0 | 84.14 Neigh | 0.045779 | 0.045779 | 0.045779 | 0.0 | 4.46 Comm | 0.039026 | 0.039026 | 0.039026 | 0.0 | 3.80 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.08 Other | | 0.07698 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 221131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221131 -515.15995 -515.15995 -333.29271 98.853083 -53.904251 -1044.827 -515.15995 0 221200 -515.16369 -515.16369 -3.9635602 17.669113 11.355864 -40.915658 -515.16369 0 221300 -515.16378 -515.16378 3.6002649 7.8208652 1.1272748 1.8526545 -515.16378 0 221400 -515.16378 -515.16378 0.11631101 -0.27869062 0.98835786 -0.36073422 -515.16378 0 221500 -515.16378 -515.16378 -1.0946252 -1.0449959 -0.69538856 -1.5434912 -515.16378 0 221586 -515.16378 -515.16378 -0.022169694 -0.022315143 -0.022873895 -0.021320043 -515.16378 0 Loop time of 0.841212 on 1 procs for 455 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.159948054 -515.163784372 -515.163784372 Force two-norm initial, final = 0.878088 4.25502e-05 Force max component initial, final = 0.828383 1.81304e-05 Final line search alpha, max atom move = 1 1.81304e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67533 | 0.67533 | 0.67533 | 0.0 | 80.28 Neigh | 0.075951 | 0.075951 | 0.075951 | 0.0 | 9.03 Comm | 0.046748 | 0.046748 | 0.046748 | 0.0 | 5.56 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.06 Other | | 0.04261 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 221586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221586 -515.24392 -515.24392 -369.09736 141.14222 -48.523224 -1199.9111 -515.24392 0 221600 -515.24811 -515.24811 -278.5113 -173.37268 -805.46287 143.30166 -515.24811 0 221700 -515.24909 -515.24909 -4.2056114 -6.8966602 -5.0308807 -0.68929333 -515.24909 0 221800 -515.2491 -515.2491 0.0088613662 0.34060552 -0.18921096 -0.12481046 -515.2491 0 221900 -515.2491 -515.2491 -0.040664275 -0.027219447 -0.053815796 -0.040957582 -515.2491 0 222000 -515.2491 -515.2491 -0.0063758862 -0.00053753551 -0.006073568 -0.012516555 -515.2491 0 222099 -515.2491 -515.2491 0.0001436514 0.00010326468 0.00013184566 0.00019584387 -515.2491 0 Loop time of 0.707277 on 1 procs for 513 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.243917427 -515.249104856 -515.249104856 Force two-norm initial, final = 1.01109 2.14918e-07 Force max component initial, final = 0.951059 1.55238e-07 Final line search alpha, max atom move = 1 1.55238e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58343 | 0.58343 | 0.58343 | 0.0 | 82.49 Neigh | 0.031059 | 0.031059 | 0.031059 | 0.0 | 4.39 Comm | 0.016593 | 0.016593 | 0.016593 | 0.0 | 2.35 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.08 Other | | 0.07553 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 222099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222099 -515.33962 -515.33962 -427.97882 153.06486 -40.327637 -1396.6737 -515.33962 0 222100 -515.33992 -515.33992 307.34835 434.79812 360.95277 126.29416 -515.33992 0 222200 -515.34618 -515.34618 -53.893896 -115.44198 -66.281521 20.04181 -515.34618 0 222300 -515.34623 -515.34623 -4.6281392 4.1983671 -8.2676473 -9.8151374 -515.34623 0 222400 -515.34623 -515.34623 0.32178038 1.8788829 -0.33962947 -0.57391227 -515.34623 0 222500 -515.34623 -515.34623 -0.019954035 -0.28328875 0.028320359 0.19510629 -515.34623 0 222553 -515.34623 -515.34623 0.033700092 0.040092005 0.030920737 0.030087535 -515.34623 0 Loop time of 0.754837 on 1 procs for 454 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.339624022 -515.346229907 -515.346229907 Force two-norm initial, final = 1.17215 5.65505e-05 Force max component initial, final = 1.10665 3.17514e-05 Final line search alpha, max atom move = 1 3.17514e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57178 | 0.57178 | 0.57178 | 0.0 | 75.75 Neigh | 0.060197 | 0.060197 | 0.060197 | 0.0 | 7.97 Comm | 0.047059 | 0.047059 | 0.047059 | 0.0 | 6.23 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.08 Other | | 0.07512 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 222553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222553 -515.44563 -515.44563 -552.46709 25.425968 -67.690632 -1615.1366 -515.44563 0 222600 -515.45403 -515.45403 112.69933 114.91505 194.18517 28.997786 -515.45403 0 222700 -515.45443 -515.45443 6.1843563 4.689282 6.7009968 7.1627899 -515.45443 0 222800 -515.45444 -515.45444 0.21766631 -0.73870952 1.080141 0.31156749 -515.45444 0 222900 -515.45444 -515.45444 0.43669595 0.26462401 -0.32392258 1.3693864 -515.45444 0 223000 -515.45444 -515.45444 0.40941846 0.80676784 -0.39613214 0.8176197 -515.45444 0 223100 -515.45444 -515.45444 0.040992713 0.00079107273 0.06994929 0.052237775 -515.45444 0 223108 -515.45444 -515.45444 0.031664481 -0.0030930144 0.04270195 0.055384507 -515.45444 0 Loop time of 0.791368 on 1 procs for 555 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.445634396 -515.45444141 -515.45444141 Force two-norm initial, final = 1.34507 6.05712e-05 Force max component initial, final = 1.27929 4.38715e-05 Final line search alpha, max atom move = 1 4.38715e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.658 | 0.658 | 0.658 | 0.0 | 83.15 Neigh | 0.059832 | 0.059832 | 0.059832 | 0.0 | 7.56 Comm | 0.01916 | 0.01916 | 0.01916 | 0.0 | 2.42 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.08 Other | | 0.05362 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223108 -515.5625 -515.5625 -646.466 -10.02032 -38.34538 -1891.0323 -515.5625 0 223200 -515.57321 -515.57321 -33.326614 0.32660787 5.5081711 -105.81462 -515.57321 0 223300 -515.57333 -515.57333 0.028138061 2.0252588 -3.4800095 1.5391649 -515.57333 0 223400 -515.57334 -515.57334 -0.48904039 -0.39193479 -0.44987658 -0.62530981 -515.57334 0 223500 -515.57334 -515.57334 -0.07390574 -0.067821113 -0.10258842 -0.051307683 -515.57334 0 223600 -515.57334 -515.57334 -0.029803127 -0.064282119 -0.0074910106 -0.017636253 -515.57334 0 223650 -515.57334 -515.57334 -0.0057595138 0.00043456963 -0.0382394 0.020526289 -515.57334 0 Loop time of 0.786402 on 1 procs for 542 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.562501047 -515.573335484 -515.573335484 Force two-norm initial, final = 1.56182 3.5297e-05 Force max component initial, final = 1.49713 3.02593e-05 Final line search alpha, max atom move = 1 3.02593e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63293 | 0.63293 | 0.63293 | 0.0 | 80.48 Neigh | 0.068586 | 0.068586 | 0.068586 | 0.0 | 8.72 Comm | 0.020337 | 0.020337 | 0.020337 | 0.0 | 2.59 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.08 Other | | 0.06385 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 134 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 : 223650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223650 -515.68513 -515.68513 -606.68268 -5.0417259 2.9877975 -1817.9941 -515.68513 0 223700 -515.69485 -515.69485 237.12644 -34.762866 438.28504 307.85715 -515.69485 0 223800 -515.69533 -515.69533 14.080021 5.0229237 13.588125 23.629014 -515.69533 0 223900 -515.69534 -515.69534 -0.29818264 1.3790296 -2.1785755 -0.095001949 -515.69534 0 224000 -515.69534 -515.69534 0.58824866 3.0603452 -0.0095019389 -1.2860972 -515.69534 0 224100 -515.69534 -515.69534 0.0075285499 0.020176432 -0.0011671877 0.0035764055 -515.69534 0 224168 -515.69534 -515.69534 -0.00017100072 -0.00011395882 -0.00016720905 -0.00023183429 -515.69534 0 Loop time of 0.761072 on 1 procs for 518 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.6851346 -515.695342675 -515.695342675 Force two-norm initial, final = 1.5042 4.53163e-07 Force max component initial, final = 1.43859 1.8348e-07 Final line search alpha, max atom move = 1 1.8348e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61784 | 0.61784 | 0.61784 | 0.0 | 81.18 Neigh | 0.06269 | 0.06269 | 0.06269 | 0.0 | 8.24 Comm | 0.018563 | 0.018563 | 0.018563 | 0.0 | 2.44 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.07 Other | | 0.0613 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224168 -515.80119 -515.80119 -559.97409 -40.305449 5.7559408 -1645.3727 -515.80119 0 224200 -515.80902 -515.80902 143.86153 213.62331 -64.856424 282.8177 -515.80902 0 224300 -515.80962 -515.80962 -41.188606 -24.716554 -48.109484 -50.73978 -515.80962 0 224400 -515.80964 -515.80964 1.8804916 3.1551687 0.99970265 1.4866033 -515.80964 0 224500 -515.80964 -515.80964 0.75511225 0.61667469 0.98660007 0.662062 -515.80964 0 224600 -515.80964 -515.80964 -0.10377503 -0.21121282 -0.33018483 0.23007256 -515.80964 0 224700 -515.80964 -515.80964 -0.041707102 -0.22655619 0.098627094 0.0028077953 -515.80964 0 224800 -515.80964 -515.80964 0.044712136 -0.074291287 0.056108871 0.15231882 -515.80964 0 224894 -515.80964 -515.80964 -0.02520902 0.011194619 -0.05358281 -0.033238869 -515.80964 0 Loop time of 1.02898 on 1 procs for 726 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.801190095 -515.809637036 -515.809637036 Force two-norm initial, final = 1.36399 5.29872e-05 Force max component initial, final = 1.3014 4.23645e-05 Final line search alpha, max atom move = 1 4.23645e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82328 | 0.82328 | 0.82328 | 0.0 | 80.01 Neigh | 0.045395 | 0.045395 | 0.045395 | 0.0 | 4.41 Comm | 0.02523 | 0.02523 | 0.02523 | 0.0 | 2.45 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.08 Other | | 0.1342 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 224894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224894 -515.8979 -515.8979 -453.42196 -108.58667 75.647162 -1327.3264 -515.8979 0 224900 -515.90159 -515.90159 44.653098 43.060875 14.807395 76.091023 -515.90159 0 225000 -515.90337 -515.90337 -32.606049 8.5660447 -66.133338 -40.250854 -515.90337 0 225100 -515.90341 -515.90341 1.3581105 3.805557 -2.2538789 2.5226535 -515.90341 0 225200 -515.90341 -515.90341 -0.25347116 -0.85340129 -0.75787244 0.85086026 -515.90341 0 225300 -515.90341 -515.90341 0.12121901 0.096161035 0.085655344 0.18184064 -515.90341 0 225400 -515.90341 -515.90341 -0.0081492905 -0.0080059402 -0.0083018777 -0.0081400537 -515.90341 0 225421 -515.90341 -515.90341 -0.0038407924 -0.0036645304 -0.0043391249 -0.0035187218 -515.90341 0 Loop time of 1.03733 on 1 procs for 527 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.897901906 -515.903408163 -515.903408163 Force two-norm initial, final = 1.10625 5.29846e-06 Force max component initial, final = 1.04943 3.42947e-06 Final line search alpha, max atom move = 1 3.42947e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84579 | 0.84579 | 0.84579 | 0.0 | 81.54 Neigh | 0.042309 | 0.042309 | 0.042309 | 0.0 | 4.08 Comm | 0.031503 | 0.031503 | 0.031503 | 0.0 | 3.04 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.06 Other | | 0.117 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 89 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225421 -515.9637 -515.9637 -357.66044 -260.59366 100.80295 -913.19062 -515.9637 0 225500 -515.96619 -515.96619 -31.262699 -2.5519032 26.345043 -117.58124 -515.96619 0 225600 -515.96626 -515.96626 -1.3842186 -7.6486978 1.2216228 2.2744192 -515.96626 0 225700 -515.96626 -515.96626 0.13980448 0.31239084 -0.0076523847 0.11467498 -515.96626 0 225800 -515.96626 -515.96626 -0.00058858598 -0.0064575249 0.021310285 -0.016618518 -515.96626 0 225876 -515.96626 -515.96626 0.010993017 0.0068737175 0.047110415 -0.021005082 -515.96626 0 Loop time of 0.633439 on 1 procs for 455 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.963699435 -515.966262977 -515.966262977 Force two-norm initial, final = 0.7896 4.14922e-05 Force max component initial, final = 0.721778 3.72244e-05 Final line search alpha, max atom move = 1 3.72244e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50426 | 0.50426 | 0.50426 | 0.0 | 79.61 Neigh | 0.058528 | 0.058528 | 0.058528 | 0.0 | 9.24 Comm | 0.018266 | 0.018266 | 0.018266 | 0.0 | 2.88 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.10 Other | | 0.0517 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 225876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225876 -515.99084 -515.99084 -172.95176 -327.33219 192.27617 -383.79926 -515.99084 0 225900 -515.99125 -515.99125 37.412433 18.099379 50.611269 43.52665 -515.99125 0 226000 -515.99129 -515.99129 -0.50977161 0.60438358 -2.6540013 0.52030291 -515.99129 0 226100 -515.99129 -515.99129 0.02622897 0.083579539 0.039170054 -0.044062684 -515.99129 0 226200 -515.99129 -515.99129 0.00072771733 0.0019614772 0.0014315759 -0.0012099011 -515.99129 0 226300 -515.99129 -515.99129 3.8730006e-07 3.4594443e-06 3.9627836e-06 -6.2603278e-06 -515.99129 0 226324 -515.99129 -515.99129 -5.3769794e-08 7.9710436e-07 -7.2554876e-07 -2.3286498e-07 -515.99129 0 Loop time of 0.698157 on 1 procs for 448 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.99084436 -515.99129311 -515.99129311 Force two-norm initial, final = 0.437148 6.47921e-09 Force max component initial, final = 0.303283 1.25264e-09 Final line search alpha, max atom move = 1 1.25264e-09 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5516 | 0.5516 | 0.5516 | 0.0 | 79.01 Neigh | 0.065178 | 0.065178 | 0.065178 | 0.0 | 9.34 Comm | 0.016104 | 0.016104 | 0.016104 | 0.0 | 2.31 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.08 Other | | 0.06461 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 226324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226324 -515.97816 -515.97816 11.013588 -379.91334 266.28765 146.66645 -515.97816 0 226400 -515.97828 -515.97828 -0.80661645 -0.47922515 -0.65192976 -1.2886945 -515.97828 0 226500 -515.97828 -515.97828 -0.69342213 -0.41988094 -0.40985805 -1.2505274 -515.97828 0 226600 -515.97828 -515.97828 -0.059029262 -0.044793771 -0.10416208 -0.028131933 -515.97828 0 226700 -515.97828 -515.97828 -0.0032979905 0.017894199 -0.0024821695 -0.025306001 -515.97828 0 226769 -515.97828 -515.97828 0.00055096179 0.0016361931 -0.00050843567 0.00052512799 -515.97828 0 Loop time of 0.855856 on 1 procs for 445 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.978161501 -515.978282202 -515.978282202 Force two-norm initial, final = 0.386883 1.43331e-06 Force max component initial, final = 0.300181 1.29306e-06 Final line search alpha, max atom move = 1 1.29306e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75602 | 0.75602 | 0.75602 | 0.0 | 88.33 Neigh | 0.009227 | 0.009227 | 0.009227 | 0.0 | 1.08 Comm | 0.029796 | 0.029796 | 0.029796 | 0.0 | 3.48 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.01 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.06 Other | | 0.06019 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 226769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226769 -515.93298 -515.93298 170.05718 -399.48335 313.09423 596.56067 -515.93298 0 226800 -515.93404 -515.93404 -12.482342 -25.85469 5.5596281 -17.151963 -515.93404 0 226900 -515.93411 -515.93411 1.9978041 6.3112121 5.8650709 -6.1828707 -515.93411 0 227000 -515.93412 -515.93412 1.3024678 4.4784255 -1.1835828 0.61256063 -515.93412 0 227100 -515.93412 -515.93412 0.37558471 -0.71968121 -0.087853136 1.9342885 -515.93412 0 227200 -515.93412 -515.93412 0.29788314 0.34957868 0.37080552 0.17326521 -515.93412 0 227300 -515.93412 -515.93412 0.059152028 0.098351275 0.013458143 0.065646668 -515.93412 0 227393 -515.93412 -515.93412 -0.019783348 -0.032514977 0.019208513 -0.046043581 -515.93412 0 Loop time of 0.691861 on 1 procs for 624 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.932975166 -515.934117176 -515.934117176 Force two-norm initial, final = 0.639388 5.55169e-05 Force max component initial, final = 0.471364 3.63776e-05 Final line search alpha, max atom move = 1 3.63776e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57213 | 0.57213 | 0.57213 | 0.0 | 82.69 Neigh | 0.033776 | 0.033776 | 0.033776 | 0.0 | 4.88 Comm | 0.018617 | 0.018617 | 0.018617 | 0.0 | 2.69 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.10 Other | | 0.06656 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227393 -515.87088 -515.87088 331.63045 72.592778 16.765642 905.53292 -515.87088 0 227400 -515.87257 -515.87257 482.99712 432.01398 362.41096 654.56641 -515.87257 0 227500 -515.87322 -515.87322 -1.4697174 0.54802599 -1.9426539 -3.0145241 -515.87322 0 227600 -515.87322 -515.87322 3.0437961 1.956198 4.2856694 2.8895208 -515.87322 0 227687 -515.87322 -515.87322 -0.075500716 -0.076839067 -0.11468288 -0.034980203 -515.87322 0 Loop time of 0.295255 on 1 procs for 294 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 = -515.870875176 -515.873219555 -515.873219555 Force two-norm initial, final = 0.755067 0.0001201 Force max component initial, final = 0.71557 9.06466e-05 Final line search alpha, max atom move = 1 9.06466e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24124 | 0.24124 | 0.24124 | 0.0 | 81.71 Neigh | 0.021479 | 0.021479 | 0.021479 | 0.0 | 7.27 Comm | 0.0089474 | 0.0089474 | 0.0089474 | 0.0 | 3.03 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.09 Other | | 0.02327 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227687 -515.79769 -515.79769 325.92603 -344.38089 278.78457 1043.3744 -515.79769 0 227700 -515.80032 -515.80032 -324.99768 -380.06364 -118.9113 -476.01811 -515.80032 0 227800 -515.80088 -515.80088 -1.8656494 7.6702964 -2.1218074 -11.145437 -515.80088 0 227900 -515.80088 -515.80088 -2.3081839 -1.9891828 -3.0498768 -1.8854921 -515.80088 0 228000 -515.80088 -515.80088 0.22210871 0.21167778 0.47401893 -0.019370564 -515.80088 0 228065 -515.80088 -515.80088 -0.0072329744 -0.067264505 0.080590621 -0.035025039 -515.80088 0 Loop time of 0.563532 on 1 procs for 378 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.797689408 -515.800884878 -515.800884878 Force two-norm initial, final = 0.936884 9.09101e-05 Force max component initial, final = 0.824662 6.37044e-05 Final line search alpha, max atom move = 1 6.37044e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49539 | 0.49539 | 0.49539 | 0.0 | 87.91 Neigh | 0.023029 | 0.023029 | 0.023029 | 0.0 | 4.09 Comm | 0.011668 | 0.011668 | 0.011668 | 0.0 | 2.07 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.07 Other | | 0.03297 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 228065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228065 -515.71922 -515.71922 388.61066 -281.82171 272.76742 1174.8863 -515.71922 0 228100 -515.72291 -515.72291 -8.3545576 28.401056 -140.32968 86.864951 -515.72291 0 228200 -515.72313 -515.72313 -2.893568 -4.8793199 -0.88964958 -2.9117346 -515.72313 0 228300 -515.72313 -515.72313 -1.3525144 -2.3617157 -0.90352374 -0.79230386 -515.72313 0 228400 -515.72313 -515.72313 0.41129879 0.73643552 -0.1201277 0.61758855 -515.72313 0 228500 -515.72313 -515.72313 0.10477785 0.1204158 0.077530291 0.11638747 -515.72313 0 228600 -515.72313 -515.72313 0.00015742332 0.00013290915 0.00033298191 6.3789033e-06 -515.72313 0 228700 -515.72313 -515.72313 3.6577132e-06 -6.211085e-06 4.3736363e-06 1.2810588e-05 -515.72313 0 228800 -515.72313 -515.72313 4.6500145e-07 7.6909506e-07 1.701996e-07 4.557097e-07 -515.72313 0 228857 -515.72313 -515.72313 -2.2399577e-08 -2.2818008e-08 -2.594356e-08 -1.8437161e-08 -515.72313 0 Loop time of 1.28314 on 1 procs for 792 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.719218477 -515.72313456 -515.72313456 Force two-norm initial, final = 1.02501 4.12366e-11 Force max component initial, final = 0.928799 2.05133e-11 Final line search alpha, max atom move = 1 2.05133e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.065 | 1.065 | 1.065 | 0.0 | 83.00 Neigh | 0.049062 | 0.049062 | 0.049062 | 0.0 | 3.82 Comm | 0.045477 | 0.045477 | 0.045477 | 0.0 | 3.54 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.07 Other | | 0.1226 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 75 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228857 -515.6452 -515.6452 416.45138 -186.92725 251.73237 1184.549 -515.6452 0 228900 -515.64893 -515.64893 6.3160238 18.310875 6.6756688 -6.0384728 -515.64893 0 229000 -515.64907 -515.64907 -7.9649307 -8.6002455 -5.3275986 -9.9669479 -515.64907 0 229100 -515.64908 -515.64908 0.19917936 -5.4015066 1.3432216 4.6558231 -515.64908 0 229200 -515.64908 -515.64908 -0.16508415 -0.20331655 -0.070246399 -0.2216895 -515.64908 0 229300 -515.64908 -515.64908 -0.0056810594 -0.01713778 -0.0064568991 0.0065515004 -515.64908 0 229348 -515.64908 -515.64908 -0.0049570917 0.0021438297 -0.0052768524 -0.011738253 -515.64908 0 Loop time of 0.732292 on 1 procs for 491 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.645195116 -515.649079207 -515.649079207 Force two-norm initial, final = 1.01412 1.43171e-05 Force max component initial, final = 0.936673 9.28131e-06 Final line search alpha, max atom move = 1 9.28131e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62216 | 0.62216 | 0.62216 | 0.0 | 84.96 Neigh | 0.042239 | 0.042239 | 0.042239 | 0.0 | 5.77 Comm | 0.016211 | 0.016211 | 0.016211 | 0.0 | 2.21 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.07 Other | | 0.05107 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 229348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229348 -515.58217 -515.58217 411.65437 -84.503264 219.56177 1099.9046 -515.58217 0 229400 -515.58535 -515.58535 58.554094 32.731304 141.46968 1.4612975 -515.58535 0 229500 -515.58542 -515.58542 -2.335282 2.9392781 -13.505809 3.560685 -515.58542 0 229600 -515.58543 -515.58543 -0.090489231 0.067967888 -0.44590144 0.10646586 -515.58543 0 229700 -515.58543 -515.58543 0.10249043 0.050382813 0.2203176 0.036770866 -515.58543 0 229800 -515.58543 -515.58543 -0.0011143439 -0.0077127598 -0.0031050345 0.0074747626 -515.58543 0 229900 -515.58543 -515.58543 -2.6316612e-05 -2.7083946e-05 -1.6411198e-05 -3.5454693e-05 -515.58543 0 229902 -515.58543 -515.58543 -6.7396026e-06 0.00020481363 -0.0001624323 -6.2600133e-05 -515.58543 0 Loop time of 0.768182 on 1 procs for 554 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.582166593 -515.585430726 -515.585430726 Force two-norm initial, final = 0.930004 2.13553e-07 Force max component initial, final = 0.869981 1.62053e-07 Final line search alpha, max atom move = 1 1.62053e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63861 | 0.63861 | 0.63861 | 0.0 | 83.13 Neigh | 0.055068 | 0.055068 | 0.055068 | 0.0 | 7.17 Comm | 0.017807 | 0.017807 | 0.017807 | 0.0 | 2.32 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.08 Other | | 0.056 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 89 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229902 -515.53227 -515.53227 318.50984 -117.1805 158.61949 914.09053 -515.53227 0 230000 -515.53446 -515.53446 -1.1521573 -0.91224273 -1.5272285 -1.0170007 -515.53446 0 230100 -515.53446 -515.53446 0.59795538 1.2088437 0.27814302 0.30687937 -515.53446 0 230200 -515.53446 -515.53446 0.659056 0.82854884 0.23954487 0.9090743 -515.53446 0 230300 -515.53446 -515.53446 -0.11446376 -0.077600574 -0.10006455 -0.16572617 -515.53446 0 230400 -515.53446 -515.53446 -0.082770903 -0.12868417 0.0021173691 -0.1217459 -515.53446 0 230500 -515.53446 -515.53446 -0.01747191 -0.036325712 -0.026689573 0.010599554 -515.53446 0 230600 -515.53446 -515.53446 -0.013431236 0.0022636096 -0.026027274 -0.016530044 -515.53446 0 230620 -515.53446 -515.53446 -0.001343772 0.053391059 0.013511469 -0.070933845 -515.53446 0 Loop time of 0.852586 on 1 procs for 718 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.532270499 -515.534462298 -515.534462298 Force two-norm initial, final = 0.770973 7.12714e-05 Force max component initial, final = 0.723207 5.61185e-05 Final line search alpha, max atom move = 1 5.61185e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73822 | 0.73822 | 0.73822 | 0.0 | 86.59 Neigh | 0.020727 | 0.020727 | 0.020727 | 0.0 | 2.43 Comm | 0.02034 | 0.02034 | 0.02034 | 0.0 | 2.39 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.09 Other | | 0.07241 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 41 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 : 230620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230620 -515.49644 -515.49644 284.19011 -7.1494003 121.5021 738.21764 -515.49644 0 230700 -515.4978 -515.4978 13.099788 -21.909479 30.095505 31.113337 -515.4978 0 230800 -515.49781 -515.49781 2.3593296 1.6033059 6.0875542 -0.6128712 -515.49781 0 230900 -515.49781 -515.49781 0.46348809 0.33732245 1.1352513 -0.082109459 -515.49781 0 231000 -515.49781 -515.49781 0.036746754 0.039631133 0.032961155 0.037647976 -515.49781 0 231004 -515.49781 -515.49781 0.021286694 0.039844076 -0.01178514 0.035801145 -515.49781 0 Loop time of 0.449793 on 1 procs for 384 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.496437442 -515.497806479 -515.497806479 Force two-norm initial, final = 0.614925 4.5081e-05 Force max component initial, final = 0.58419 3.15372e-05 Final line search alpha, max atom move = 1 3.15372e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37558 | 0.37558 | 0.37558 | 0.0 | 83.50 Neigh | 0.0207 | 0.0207 | 0.0207 | 0.0 | 4.60 Comm | 0.021083 | 0.021083 | 0.021083 | 0.0 | 4.69 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.09 Other | | 0.03193 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 231004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231004 -515.47602 -515.47602 196.43763 0.26605143 79.304612 509.74222 -515.47602 0 231100 -515.47662 -515.47662 -4.3339303 -4.6087771 -10.522309 2.1292957 -515.47662 0 231200 -515.47663 -515.47663 0.37636854 0.64860565 1.2163457 -0.73584571 -515.47663 0 231300 -515.47663 -515.47663 0.12402777 0.13199063 -0.0099999287 0.2500926 -515.47663 0 231400 -515.47663 -515.47663 -0.015702442 -0.018269238 -0.015055306 -0.013782781 -515.47663 0 231433 -515.47663 -515.47663 0.020114099 0.019669806 0.015034687 0.025637802 -515.47663 0 Loop time of 0.497964 on 1 procs for 429 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.476021173 -515.47662539 -515.47662539 Force two-norm initial, final = 0.42129 2.94216e-05 Force max component initial, final = 0.403465 2.02922e-05 Final line search alpha, max atom move = 1 2.02922e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42642 | 0.42642 | 0.42642 | 0.0 | 85.63 Neigh | 0.020115 | 0.020115 | 0.020115 | 0.0 | 4.04 Comm | 0.013056 | 0.013056 | 0.013056 | 0.0 | 2.62 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.09 Other | | 0.03786 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 231433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231433 -515.46892 -515.46892 88.146794 -13.858137 31.195766 247.10275 -515.46892 0 231500 -515.46904 -515.46904 -4.7084179 -3.6594699 -7.2155744 -3.2502094 -515.46904 0 231600 -515.46904 -515.46904 -0.55466322 1.065918 -0.87122223 -1.8586854 -515.46904 0 231700 -515.46904 -515.46904 -0.010722152 -0.024271371 0.01631803 -0.024213116 -515.46904 0 231761 -515.46904 -515.46904 0.001183015 0.00112493 0.00113994 0.001284175 -515.46904 0 Loop time of 0.338153 on 1 procs for 328 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.468922577 -515.469039847 -515.469039847 Force two-norm initial, final = 0.201248 3.47571e-06 Force max component initial, final = 0.195611 1.01656e-06 Final line search alpha, max atom move = 1 1.01656e-06 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28411 | 0.28411 | 0.28411 | 0.0 | 84.02 Neigh | 0.01463 | 0.01463 | 0.01463 | 0.0 | 4.33 Comm | 0.012524 | 0.012524 | 0.012524 | 0.0 | 3.70 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.09 Other | | 0.02652 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 231761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231761 -515.47476 -515.47476 -10.001238 47.092107 -20.800976 -56.294844 -515.47476 0 231800 -515.47478 -515.47478 3.3609226 9.3371688 0.52742903 0.21816996 -515.47478 0 231900 -515.47478 -515.47478 -0.13702699 -0.070327344 -0.095716562 -0.24503707 -515.47478 0 232000 -515.47478 -515.47478 -0.022354962 -0.031693249 -0.0086870308 -0.026684607 -515.47478 0 232100 -515.47478 -515.47478 -0.00056159201 -0.0019205991 -0.00098460561 0.0012204286 -515.47478 0 232167 -515.47478 -515.47478 6.3461477e-06 -0.00026511598 0.00028712285 -2.9684276e-06 -515.47478 0 Loop time of 0.662244 on 1 procs for 406 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.474755874 -515.474778424 -515.474778424 Force two-norm initial, final = 0.0653592 3.1088e-07 Force max component initial, final = 0.044567 2.27307e-07 Final line search alpha, max atom move = 1 2.27307e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59198 | 0.59198 | 0.59198 | 0.0 | 89.39 Neigh | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.12 Comm | 0.02603 | 0.02603 | 0.02603 | 0.0 | 3.93 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.06 Other | | 0.04297 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 232167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232167 -515.493 -515.493 -123.10707 30.004604 -66.060336 -333.26547 -515.493 0 232200 -515.49335 -515.49335 -9.187806 4.4096788 -5.7421022 -26.230995 -515.49335 0 232300 -515.49337 -515.49337 -0.20059338 -0.41959024 0.25510295 -0.43729285 -515.49337 0 232400 -515.49337 -515.49337 0.2470196 0.038736337 0.39866128 0.30366118 -515.49337 0 232458 -515.49337 -515.49337 -0.028905533 0.009275161 -0.042534646 -0.053457113 -515.49337 0 Loop time of 0.281253 on 1 procs for 291 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 = -515.492999899 -515.493368545 -515.493368545 Force two-norm initial, final = 0.283938 6.9267e-05 Force max component initial, final = 0.263834 4.23204e-05 Final line search alpha, max atom move = 1 4.23204e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23659 | 0.23659 | 0.23659 | 0.0 | 84.12 Neigh | 0.014024 | 0.014024 | 0.014024 | 0.0 | 4.99 Comm | 0.008028 | 0.008028 | 0.008028 | 0.0 | 2.85 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.09 Other | | 0.02231 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232458 -515.52553 -515.52553 -208.31558 14.196178 -101.05154 -538.09137 -515.52553 0 232500 -515.52649 -515.52649 -16.928732 76.892006 -79.691676 -47.986526 -515.52649 0 232600 -515.52653 -515.52653 -0.70366184 -1.594123 -0.543923 0.02706043 -515.52653 0 232700 -515.52653 -515.52653 -0.051054893 -0.049324792 -0.059537336 -0.04430255 -515.52653 0 232763 -515.52653 -515.52653 0.0062662695 0.0035618033 0.014007596 0.0012294093 -515.52653 0 Loop time of 0.335251 on 1 procs for 305 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.525533313 -515.526528221 -515.526528221 Force two-norm initial, final = 0.457053 1.78266e-05 Force max component initial, final = 0.425946 1.10865e-05 Final line search alpha, max atom move = 1 1.10865e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2808 | 0.2808 | 0.2808 | 0.0 | 83.76 Neigh | 0.017523 | 0.017523 | 0.017523 | 0.0 | 5.23 Comm | 0.0097952 | 0.0097952 | 0.0097952 | 0.0 | 2.92 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.09 Other | | 0.02676 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 232763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232763 -515.57146 -515.57146 -234.09319 114.25478 -130.17858 -686.35578 -515.57146 0 232800 -515.57301 -515.57301 -6.1132299 16.742703 -20.62602 -14.456373 -515.57301 0 232900 -515.57312 -515.57312 -3.390261 -12.82579 -6.0702016 8.7252086 -515.57312 0 233000 -515.57313 -515.57313 0.097338871 0.35053421 -0.49583031 0.43731272 -515.57313 0 233100 -515.57313 -515.57313 -0.01961836 0.036648367 -0.14003964 0.044536192 -515.57313 0 233200 -515.57313 -515.57313 -0.00056141437 -0.00057106581 -0.00038601675 -0.00072716055 -515.57313 0 233300 -515.57313 -515.57313 6.718929e-07 4.4413728e-06 3.4507733e-06 -5.8764674e-06 -515.57313 0 233389 -515.57313 -515.57313 -1.0080799e-08 -3.8101826e-09 -2.9077624e-08 2.6454105e-09 -515.57313 0 Loop time of 0.929684 on 1 procs for 626 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.571457191 -515.573130749 -515.573130749 Force two-norm initial, final = 0.590913 3.54297e-11 Force max component initial, final = 0.543223 2.30099e-11 Final line search alpha, max atom move = 1 2.30099e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82379 | 0.82379 | 0.82379 | 0.0 | 88.61 Neigh | 0.031064 | 0.031064 | 0.031064 | 0.0 | 3.34 Comm | 0.01901 | 0.01901 | 0.01901 | 0.0 | 2.04 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.07 Other | | 0.05509 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233389 -515.62896 -515.62896 -306.69609 91.413687 -177.61832 -833.88365 -515.62896 0 233400 -515.63105 -515.63105 -27.767011 -57.940431 25.874291 -51.234893 -515.63105 0 233500 -515.6315 -515.6315 0.32688753 3.2094794 -1.2881823 -0.94063444 -515.6315 0 233600 -515.6315 -515.6315 1.8498103 0.76776214 4.0666749 0.71499394 -515.6315 0 233700 -515.6315 -515.6315 0.18016413 0.35644507 0.36110691 -0.17705959 -515.6315 0 233784 -515.6315 -515.6315 -0.0051713373 0.00087316164 -0.00073251214 -0.015654661 -515.6315 0 Loop time of 0.745849 on 1 procs for 395 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.628956314 -515.631501968 -515.631501968 Force two-norm initial, final = 0.716945 2.48852e-05 Force max component initial, final = 0.659864 1.23882e-05 Final line search alpha, max atom move = 1 1.23882e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60184 | 0.60184 | 0.60184 | 0.0 | 80.69 Neigh | 0.041885 | 0.041885 | 0.041885 | 0.0 | 5.62 Comm | 0.029998 | 0.029998 | 0.029998 | 0.0 | 4.02 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.06 Other | | 0.07157 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233784 -515.69657 -515.69657 -314.06049 161.94866 -204.59358 -899.53654 -515.69657 0 233800 -515.69914 -515.69914 -20.61922 118.85375 -44.045587 -136.66582 -515.69914 0 233900 -515.69962 -515.69962 8.004421 22.036913 -1.4113994 3.387749 -515.69962 0 234000 -515.69964 -515.69964 -1.3379059 -0.23568358 -3.8165201 0.038485973 -515.69964 0 234100 -515.69964 -515.69964 0.34801134 1.1851292 -0.31978033 0.1786852 -515.69964 0 234200 -515.69964 -515.69964 -0.063182043 -0.15854647 -0.0020977987 -0.02890186 -515.69964 0 234300 -515.69964 -515.69964 -0.10624464 -0.072297423 -0.17939433 -0.067042149 -515.69964 0 234400 -515.69964 -515.69964 -0.037883874 -0.076848019 -0.013212004 -0.023591599 -515.69964 0 234500 -515.69964 -515.69964 -0.0076787234 0.00089170603 0.0087157272 -0.032643604 -515.69964 0 234600 -515.69964 -515.69964 -0.00010057716 -9.9875389e-05 -4.9102948e-05 -0.00015275313 -515.69964 0 234658 -515.69964 -515.69964 -1.0545593e-06 -1.0481569e-06 -1.120134e-06 -9.9538711e-07 -515.69964 0 Loop time of 1.31953 on 1 procs for 874 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.696574458 -515.699637739 -515.699637739 Force two-norm initial, final = 0.783643 1.81412e-09 Force max component initial, final = 0.711645 8.85988e-10 Final line search alpha, max atom move = 1 8.85988e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0518 | 1.0518 | 1.0518 | 0.0 | 79.71 Neigh | 0.061564 | 0.061564 | 0.061564 | 0.0 | 4.67 Comm | 0.058631 | 0.058631 | 0.058631 | 0.0 | 4.44 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.07 Other | | 0.1464 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 234658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234658 -515.76819 -515.76819 -279.77886 255.35427 -218.3494 -876.34146 -515.76819 0 234700 -515.771 -515.771 -21.346806 -1.186756 -64.16792 1.3142569 -515.771 0 234800 -515.77124 -515.77124 5.6611447 4.0995906 3.4670457 9.4167978 -515.77124 0 234900 -515.77124 -515.77124 -0.35156416 -0.86404521 0.38437624 -0.57502349 -515.77124 0 235000 -515.77124 -515.77124 -1.0062609 -1.5323045 -0.894875 -0.59160324 -515.77124 0 235100 -515.77124 -515.77124 0.007913544 -0.029966259 0.029711969 0.023994921 -515.77124 0 235186 -515.77124 -515.77124 0.0073882326 0.020805267 0.010534635 -0.0091752048 -515.77124 0 Loop time of 0.62803 on 1 procs for 528 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.768191299 -515.771240616 -515.771240616 Force two-norm initial, final = 0.78523 1.99409e-05 Force max component initial, final = 0.693125 1.64493e-05 Final line search alpha, max atom move = 1 1.64493e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5152 | 0.5152 | 0.5152 | 0.0 | 82.03 Neigh | 0.044999 | 0.044999 | 0.044999 | 0.0 | 7.17 Comm | 0.018064 | 0.018064 | 0.018064 | 0.0 | 2.88 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.09 Other | | 0.04908 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 235186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235186 -515.83559 -515.83559 -252.51614 301.61692 -224.91969 -834.24565 -515.83559 0 235200 -515.83781 -515.83781 82.217637 172.1386 49.256436 25.257877 -515.83781 0 235300 -515.8383 -515.8383 46.861512 41.864625 20.576747 78.143163 -515.8383 0 235400 -515.83834 -515.83834 -3.4198324 2.3477441 -7.9382164 -4.669025 -515.83834 0 235500 -515.83835 -515.83835 2.1861965 0.39756105 1.2098515 4.9511768 -515.83835 0 235600 -515.83835 -515.83835 -1.9627705 -1.5052622 -2.051517 -2.3315324 -515.83835 0 235700 -515.83835 -515.83835 -0.013376304 -0.065868857 -0.082832606 0.10857255 -515.83835 0 235800 -515.83835 -515.83835 -0.00047655785 -0.00040291285 -0.0074955068 0.0064687461 -515.83835 0 235900 -515.83835 -515.83835 8.5139408e-06 7.8277197e-05 -6.0894225e-05 8.1588504e-06 -515.83835 0 236000 -515.83835 -515.83835 -5.4004409e-08 -5.0667683e-08 -6.200018e-08 -4.9345365e-08 -515.83835 0 236041 -515.83835 -515.83835 -1.1769792e-08 -3.1048224e-08 -2.273708e-08 1.8475928e-08 -515.83835 0 Loop time of 0.994195 on 1 procs for 855 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.835586708 -515.838347568 -515.838347568 Force two-norm initial, final = 0.76106 3.93637e-11 Force max component initial, final = 0.659684 2.45416e-11 Final line search alpha, max atom move = 1 2.45416e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81926 | 0.81926 | 0.81926 | 0.0 | 82.40 Neigh | 0.064493 | 0.064493 | 0.064493 | 0.0 | 6.49 Comm | 0.028809 | 0.028809 | 0.028809 | 0.0 | 2.90 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.09 Other | | 0.08056 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 140 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236041 -515.89101 -515.89101 -190.40617 327.07998 -217.53705 -680.76146 -515.89101 0 236100 -515.8927 -515.8927 -4.9206991 -6.5698518 -3.9359469 -4.2562986 -515.8927 0 236200 -515.89273 -515.89273 -0.95463567 -2.6816133 0.59078515 -0.77307888 -515.89273 0 236300 -515.89273 -515.89273 2.7003934 -0.090177606 1.9270478 6.2643099 -515.89273 0 236400 -515.89273 -515.89273 0.14558651 -0.98124638 0.28551633 1.1324896 -515.89273 0 236500 -515.89273 -515.89273 0.012755581 -0.001287825 0.023584615 0.015969953 -515.89273 0 236600 -515.89273 -515.89273 3.7983749e-06 -1.4785295e-05 1.8503084e-05 7.6773359e-06 -515.89273 0 236700 -515.89273 -515.89273 4.7642785e-07 4.1563678e-07 6.0630668e-07 4.0734008e-07 -515.89273 0 236779 -515.89273 -515.89273 -2.1198194e-09 -3.3570162e-09 -5.7362848e-10 -2.4288135e-09 -515.89273 0 Loop time of 0.742445 on 1 procs for 738 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 = -515.891006638 -515.892732533 -515.892732533 Force two-norm initial, final = 0.647911 5.38451e-12 Force max component initial, final = 0.538199 2.65304e-12 Final line search alpha, max atom move = 1 2.65304e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63329 | 0.63329 | 0.63329 | 0.0 | 85.30 Neigh | 0.024257 | 0.024257 | 0.024257 | 0.0 | 3.27 Comm | 0.020905 | 0.020905 | 0.020905 | 0.0 | 2.82 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.09 Other | | 0.06316 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236779 -515.92274 -515.92274 -94.685368 312.87671 -190.44534 -406.48747 -515.92274 0 236800 -515.92318 -515.92318 9.0670479 10.617915 8.4080757 8.175153 -515.92318 0 236900 -515.92325 -515.92325 0.070529985 0.18454842 -1.3724804 1.3995219 -515.92325 0 237000 -515.92325 -515.92325 -0.50629272 -1.1396713 -0.71972698 0.34052016 -515.92325 0 237100 -515.92325 -515.92325 0.1135347 0.042406867 0.072980637 0.2252166 -515.92325 0 237200 -515.92325 -515.92325 0.02632483 0.18710921 -0.14880275 0.040668037 -515.92325 0 237300 -515.92325 -515.92325 6.6378534e-05 -0.0064048251 0.0025293257 0.004074635 -515.92325 0 237400 -515.92325 -515.92325 4.8635287e-07 9.6238495e-06 2.2230861e-06 -1.0387877e-05 -515.92325 0 237500 -515.92325 -515.92325 1.377731e-06 1.3514823e-06 1.4026809e-06 1.3790297e-06 -515.92325 0 237507 -515.92325 -515.92325 -1.0974039e-07 -1.1848112e-07 -1.191196e-07 -9.162046e-08 -515.92325 0 Loop time of 0.779265 on 1 procs for 728 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 = -515.922738956 -515.923248682 -515.923248682 Force two-norm initial, final = 0.442945 2.24923e-10 Force max component initial, final = 0.321311 9.4162e-11 Final line search alpha, max atom move = 1 9.4162e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66863 | 0.66863 | 0.66863 | 0.0 | 85.80 Neigh | 0.017892 | 0.017892 | 0.017892 | 0.0 | 2.30 Comm | 0.022145 | 0.022145 | 0.022145 | 0.0 | 2.84 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.10 Other | | 0.06967 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237507 -515.92022 -515.92022 50.09798 269.22152 -138.67832 19.750742 -515.92022 0 237600 -515.92026 -515.92026 -0.18136942 -0.17970481 -0.21433261 -0.15007083 -515.92026 0 237689 -515.92026 -515.92026 0.006646846 0.026930454 0.0035868038 -0.01057672 -515.92026 0 Loop time of 0.195856 on 1 procs for 182 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 = -515.92021938 -515.920258044 -515.920258044 Force two-norm initial, final = 0.241545 2.35113e-05 Force max component initial, final = 0.212793 2.12841e-05 Final line search alpha, max atom move = 1 2.12841e-05 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16992 | 0.16992 | 0.16992 | 0.0 | 86.76 Neigh | 0.0026002 | 0.0026002 | 0.0026002 | 0.0 | 1.33 Comm | 0.0054185 | 0.0054185 | 0.0054185 | 0.0 | 2.77 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.10 Other | | 0.0177 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237689 -515.87959 -515.87959 229.06306 199.47001 -81.566133 569.28531 -515.87959 0 237700 -515.88055 -515.88055 25.92371 28.28568 24.335711 25.149738 -515.88055 0 237800 -515.88077 -515.88077 2.1965957 2.4268876 2.1094109 2.0534886 -515.88077 0 237900 -515.88077 -515.88077 -2.2126926 -3.0638475 -1.7218041 -1.8524261 -515.88077 0 238000 -515.88077 -515.88077 0.00050113055 0.012241319 -0.0023425486 -0.0083953788 -515.88077 0 238100 -515.88077 -515.88077 -0.00078977767 0.0050160441 0.0051326384 -0.012518016 -515.88077 0 238200 -515.88077 -515.88077 -3.793277e-07 -2.0181127e-06 -2.2836108e-06 3.1637405e-06 -515.88077 0 238259 -515.88077 -515.88077 -2.7597951e-08 -4.5539693e-08 8.8049853e-09 -4.6059144e-08 -515.88077 0 Loop time of 0.623514 on 1 procs for 570 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 = -515.879588547 -515.880770306 -515.880770306 Force two-norm initial, final = 0.509904 5.38442e-11 Force max component initial, final = 0.449978 3.64053e-11 Final line search alpha, max atom move = 1 3.64053e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5246 | 0.5246 | 0.5246 | 0.0 | 84.14 Neigh | 0.024626 | 0.024626 | 0.024626 | 0.0 | 3.95 Comm | 0.01845 | 0.01845 | 0.01845 | 0.0 | 2.96 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.10 Other | | 0.05511 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 238259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238259 -515.80407 -515.80407 338.90461 51.234651 -63.844549 1029.3237 -515.80407 0 238300 -515.80756 -515.80756 -22.142378 -22.759731 -84.910129 41.242725 -515.80756 0 238400 -515.80773 -515.80773 -2.5604128 -1.733126 -2.9065837 -3.0415286 -515.80773 0 238500 -515.80773 -515.80773 -0.70398448 -1.1219217 -0.067708587 -0.92232318 -515.80773 0 238600 -515.80773 -515.80773 0.10840059 0.10932257 -0.14265235 0.35853155 -515.80773 0 238700 -515.80773 -515.80773 5.0291449e-05 -0.0011628293 0.00011347118 0.0012002325 -515.80773 0 238800 -515.80773 -515.80773 1.7351851e-07 1.7485041e-06 1.8445086e-06 -3.0724571e-06 -515.80773 0 238851 -515.80773 -515.80773 -4.0213371e-09 3.8235599e-08 4.1849287e-08 -9.2148897e-08 -515.80773 0 Loop time of 0.951553 on 1 procs for 592 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.804071392 -515.807730748 -515.807730748 Force two-norm initial, final = 0.867316 1.81378e-10 Force max component initial, final = 0.813724 7.28402e-11 Final line search alpha, max atom move = 1 7.28402e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81814 | 0.81814 | 0.81814 | 0.0 | 85.98 Neigh | 0.031907 | 0.031907 | 0.031907 | 0.0 | 3.35 Comm | 0.019349 | 0.019349 | 0.019349 | 0.0 | 2.03 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.07 Other | | 0.08133 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 238851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238851 -515.70382 -515.70382 421.83237 -38.514455 -55.383962 1359.3955 -515.70382 0 238900 -515.70991 -515.70991 1.0281913 34.901369 -41.345887 9.5290919 -515.70991 0 239000 -515.71013 -515.71013 -1.0843664 -2.4287786 -0.04011386 -0.78420672 -515.71013 0 239100 -515.71014 -515.71014 -0.7658764 -2.183184 0.93808503 -1.0525303 -515.71014 0 239200 -515.71014 -515.71014 -0.12723734 -0.08847739 -0.023092579 -0.27014207 -515.71014 0 239289 -515.71014 -515.71014 -6.1485518e-05 0.0010879614 0.0039939337 -0.0052663516 -515.71014 0 Loop time of 0.973872 on 1 procs for 438 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.703823978 -515.71013526 -515.71013526 Force two-norm initial, final = 1.14414 6.53056e-06 Force max component initial, final = 1.07491 4.16366e-06 Final line search alpha, max atom move = 1 4.16366e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75173 | 0.75173 | 0.75173 | 0.0 | 77.19 Neigh | 0.12269 | 0.12269 | 0.12269 | 0.0 | 12.60 Comm | 0.027299 | 0.027299 | 0.027299 | 0.0 | 2.80 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.05 Other | | 0.07162 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 239289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239289 -515.59116 -515.59116 498.52674 -93.62832 -6.2577533 1595.4663 -515.59116 0 239300 -515.59784 -515.59784 124.26286 242.73397 -78.096975 208.15158 -515.59784 0 239400 -515.59951 -515.59951 21.325185 46.736909 32.216753 -14.978107 -515.59951 0 239500 -515.59955 -515.59955 0.086207102 -0.0013338861 -0.11657738 0.37653257 -515.59955 0 239600 -515.59955 -515.59955 0.39236737 0.49379013 -0.26359762 0.94690958 -515.59955 0 239700 -515.59955 -515.59955 0.16560943 0.271905 -0.10341647 0.32833975 -515.59955 0 239800 -515.59955 -515.59955 0.0019479196 -0.017587429 0.035535684 -0.012104496 -515.59955 0 239827 -515.59955 -515.59955 -0.0045790769 -0.0099773038 0.0018410834 -0.0056010104 -515.59955 0 Loop time of 0.788771 on 1 procs for 538 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.591157773 -515.599553913 -515.599553913 Force two-norm initial, final = 1.34118 9.2103e-06 Force max component initial, final = 1.26197 7.89607e-06 Final line search alpha, max atom move = 1 7.89607e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66826 | 0.66826 | 0.66826 | 0.0 | 84.72 Neigh | 0.04392 | 0.04392 | 0.04392 | 0.0 | 5.57 Comm | 0.015726 | 0.015726 | 0.015726 | 0.0 | 1.99 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.08 Other | | 0.06016 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 239827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239827 -515.47751 -515.47751 551.1384 -109.24891 39.032299 1723.6318 -515.47751 0 239900 -515.48676 -515.48676 -50.215772 -25.797213 -77.266684 -47.583419 -515.48676 0 240000 -515.48693 -515.48693 2.7795042 -0.2345618 -0.10193676 8.6750111 -515.48693 0 240100 -515.48693 -515.48693 3.4632412 6.2912016 0.5282651 3.5702571 -515.48693 0 240200 -515.48693 -515.48693 -0.41978298 0.59742095 -2.6097469 0.75297702 -515.48693 0 240300 -515.48693 -515.48693 -0.012884336 -0.11295937 0.086771953 -0.012465595 -515.48693 0 240400 -515.48693 -515.48693 -0.01022445 -0.020777963 -0.0052355294 -0.004659858 -515.48693 0 240456 -515.48693 -515.48693 -0.0022807979 0.0025023678 -0.0091967202 -0.00014804122 -515.48693 0 Loop time of 0.706875 on 1 procs for 629 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.477508695 -515.486930913 -515.486930913 Force two-norm initial, final = 1.44538 7.64466e-06 Force max component initial, final = 1.36387 7.28004e-06 Final line search alpha, max atom move = 1 7.28004e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5956 | 0.5956 | 0.5956 | 0.0 | 84.26 Neigh | 0.035999 | 0.035999 | 0.035999 | 0.0 | 5.09 Comm | 0.018995 | 0.018995 | 0.018995 | 0.0 | 2.69 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.09 Other | | 0.05555 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 240456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240456 -515.37168 -515.37168 568.81439 -89.45376 72.752596 1723.1443 -515.37168 0 240500 -515.38025 -515.38025 -17.380346 2.8769383 -2.7346078 -52.283368 -515.38025 0 240600 -515.38052 -515.38052 -0.22191805 3.9609666 -0.79233981 -3.8343809 -515.38052 0 240700 -515.38052 -515.38052 -2.5020178 -5.6933966 -2.561919 0.74926232 -515.38052 0 240800 -515.38052 -515.38052 0.018590603 0.1413803 -0.10888752 0.02327903 -515.38052 0 240900 -515.38052 -515.38052 0.0047406382 0.12792988 0.0410497 -0.15475767 -515.38052 0 241000 -515.38052 -515.38052 0.00024932591 0.00014620888 0.00033699562 0.00026477323 -515.38052 0 241100 -515.38052 -515.38052 2.5710695e-06 3.8140855e-06 1.5392875e-06 2.3598355e-06 -515.38052 0 241159 -515.38052 -515.38052 -7.4592088e-08 -1.1292274e-07 -4.3343211e-08 -6.7510317e-08 -515.38052 0 Loop time of 0.8166 on 1 procs for 703 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.371679992 -515.380520875 -515.380520875 Force two-norm initial, final = 1.44165 1.18677e-10 Force max component initial, final = 1.36407 8.94395e-11 Final line search alpha, max atom move = 1 8.94395e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66832 | 0.66832 | 0.66832 | 0.0 | 81.84 Neigh | 0.053522 | 0.053522 | 0.053522 | 0.0 | 6.55 Comm | 0.020475 | 0.020475 | 0.020475 | 0.0 | 2.51 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.08 Other | | 0.07345 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 83 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 : 241159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241159 -515.27727 -515.27727 486.58753 -121.23958 53.30027 1527.7019 -515.27727 0 241200 -515.28404 -515.28404 -43.457541 -57.235385 -41.045336 -32.091902 -515.28404 0 241300 -515.28439 -515.28439 0.27174787 -2.7100314 -1.0323608 4.5576358 -515.28439 0 241400 -515.2844 -515.2844 -1.1288992 -0.88317413 -0.13104725 -2.3724764 -515.2844 0 241500 -515.2844 -515.2844 -0.44014676 -0.29122974 -0.68099598 -0.34821457 -515.2844 0 241600 -515.2844 -515.2844 0.030201457 0.24456926 -0.27317155 0.11920666 -515.2844 0 241700 -515.2844 -515.2844 -0.05617628 -0.025984188 -0.020375718 -0.12216893 -515.2844 0 241800 -515.2844 -515.2844 -0.0037297073 -0.0070982136 -0.0031863096 -0.00090459868 -515.2844 0 241894 -515.2844 -515.2844 0.00028430162 0.00024299396 0.0002984938 0.0003114171 -515.2844 0 Loop time of 0.756553 on 1 procs for 735 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 = -515.277265321 -515.284401466 -515.284401466 Force two-norm initial, final = 1.28264 3.93248e-07 Force max component initial, final = 1.20987 2.46608e-07 Final line search alpha, max atom move = 1 2.46608e-07 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61589 | 0.61589 | 0.61589 | 0.0 | 81.41 Neigh | 0.034114 | 0.034114 | 0.034114 | 0.0 | 4.51 Comm | 0.036767 | 0.036767 | 0.036767 | 0.0 | 4.86 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.09 Other | | 0.06893 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241894 -515.19388 -515.19388 412.41538 -150.26107 40.856712 1346.6505 -515.19388 0 241900 -515.19772 -515.19772 0.065481114 42.798135 8.2521533 -50.853845 -515.19772 0 242000 -515.19939 -515.19939 -2.8057522 0.20587779 -2.4968533 -6.1262812 -515.19939 0 242100 -515.19941 -515.19941 0.013733258 -1.0567521 -0.12188582 1.2198377 -515.19941 0 242200 -515.19941 -515.19941 -0.17199812 0.62926985 -0.15404462 -0.9912196 -515.19941 0 242300 -515.19941 -515.19941 0.0023193892 -0.071125601 -0.034472987 0.11255676 -515.19941 0 242400 -515.19941 -515.19941 0.00077925967 -0.0025733056 -0.003378906 0.0082899907 -515.19941 0 242500 -515.19941 -515.19941 -0.0007816594 0.0016063096 -0.0042003581 0.00024907036 -515.19941 0 242546 -515.19941 -515.19941 -3.9976175e-05 -0.00032072688 0.00084221171 -0.00064141335 -515.19941 0 Loop time of 1.26685 on 1 procs for 652 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.193884315 -515.199408125 -515.199408125 Force two-norm initial, final = 1.13272 8.83207e-07 Force max component initial, final = 1.06688 6.67442e-07 Final line search alpha, max atom move = 1 6.67442e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1005 | 1.1005 | 1.1005 | 0.0 | 86.87 Neigh | 0.037675 | 0.037675 | 0.037675 | 0.0 | 2.97 Comm | 0.03215 | 0.03215 | 0.03215 | 0.0 | 2.54 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.05 Other | | 0.09575 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 83 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 : 242546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242546 -515.12325 -515.12325 343.52528 -122.28549 13.145373 1139.716 -515.12325 0 242600 -515.12711 -515.12711 2.7554073 3.8263377 5.180992 -0.7411078 -515.12711 0 242700 -515.12724 -515.12724 1.6353166 -0.83867264 1.0922174 4.6524052 -515.12724 0 242800 -515.12724 -515.12724 -0.93082632 -1.2608452 0.59750033 -2.1291341 -515.12724 0 242900 -515.12724 -515.12724 -0.29989014 -0.33650193 -0.21782289 -0.34534561 -515.12724 0 243000 -515.12724 -515.12724 -0.017954432 -0.022109423 -0.0070989253 -0.024654947 -515.12724 0 243052 -515.12724 -515.12724 -0.00025759728 -0.0004512203 -0.0011155584 0.00079398684 -515.12724 0 Loop time of 0.926942 on 1 procs for 506 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.123254113 -515.127239972 -515.127239972 Force two-norm initial, final = 0.957429 1.7776e-06 Force max component initial, final = 0.903227 8.84328e-07 Final line search alpha, max atom move = 1 8.84328e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75323 | 0.75323 | 0.75323 | 0.0 | 81.26 Neigh | 0.073318 | 0.073318 | 0.073318 | 0.0 | 7.91 Comm | 0.015636 | 0.015636 | 0.015636 | 0.0 | 1.69 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.06 Other | | 0.08413 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 243052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243052 -515.06701 -515.06701 265.99991 -83.775644 -27.787656 909.56303 -515.06701 0 243100 -515.06945 -515.06945 -16.171408 -90.826173 -33.988345 76.300295 -515.06945 0 243200 -515.06956 -515.06956 1.8937892 4.7434721 1.7672782 -0.82938287 -515.06956 0 243300 -515.06956 -515.06956 1.7464311 2.4172738 -0.2239956 3.0460151 -515.06956 0 243400 -515.06956 -515.06956 -0.30218814 -1.5568356 1.2510944 -0.60082329 -515.06956 0 243500 -515.06956 -515.06956 0.0056505215 -0.020321592 -0.14513873 0.18241189 -515.06956 0 243594 -515.06956 -515.06956 2.3148509e-06 0.0002080518 -8.9177392e-05 -0.00011192985 -515.06956 0 Loop time of 0.538452 on 1 procs for 542 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.067005839 -515.069564321 -515.069564321 Force two-norm initial, final = 0.763111 2.37747e-07 Force max component initial, final = 0.721037 1.64972e-07 Final line search alpha, max atom move = 1 1.64972e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45492 | 0.45492 | 0.45492 | 0.0 | 84.49 Neigh | 0.023767 | 0.023767 | 0.023767 | 0.0 | 4.41 Comm | 0.015286 | 0.015286 | 0.015286 | 0.0 | 2.84 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.10 Other | | 0.04384 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243594 -515.02574 -515.02574 224.40472 -2.9756897 -21.162574 697.35243 -515.02574 0 243600 -515.02676 -515.02676 -4.4768467 5.0969924 8.2441645 -26.771697 -515.02676 0 243700 -515.02726 -515.02726 -0.68689068 -1.1190462 -0.84591669 -0.095709137 -515.02726 0 243800 -515.02726 -515.02726 -0.73872627 -0.45157208 -0.16057504 -1.6040317 -515.02726 0 243900 -515.02726 -515.02726 -0.25072004 -0.35826283 -0.53564822 0.14175091 -515.02726 0 244000 -515.02726 -515.02726 -0.10226481 -0.040925481 -0.34069656 0.074827627 -515.02726 0 244039 -515.02726 -515.02726 -0.010560162 -0.013861776 -0.0069564832 -0.010862226 -515.02726 0 Loop time of 0.461358 on 1 procs for 445 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 = -515.02573984 -515.027256565 -515.027256565 Force two-norm initial, final = 0.582637 1.8854e-05 Force max component initial, final = 0.552938 1.09932e-05 Final line search alpha, max atom move = 1 1.09932e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39049 | 0.39049 | 0.39049 | 0.0 | 84.64 Neigh | 0.021051 | 0.021051 | 0.021051 | 0.0 | 4.56 Comm | 0.012824 | 0.012824 | 0.012824 | 0.0 | 2.78 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.09 Other | | 0.03648 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 244039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244039 -515.00004 -515.00004 175.31418 64.267717 -15.83618 477.51101 -515.00004 0 244100 -515.00074 -515.00074 13.347642 -6.3270314 44.752061 1.6178963 -515.00074 0 244200 -515.00075 -515.00075 0.19097255 0.10547715 0.40800983 0.059430673 -515.00075 0 244300 -515.00075 -515.00075 0.0063226168 0.0082472427 0.0064309763 0.0042896313 -515.00075 0 244400 -515.00075 -515.00075 1.0687996e-05 -0.00010235085 8.8713447e-05 4.5701387e-05 -515.00075 0 244500 -515.00075 -515.00075 -2.6213691e-06 1.6442694e-06 1.7444802e-06 -1.1252857e-05 -515.00075 0 244537 -515.00075 -515.00075 2.9127578e-07 2.5257988e-07 1.1526913e-07 5.0597833e-07 -515.00075 0 Loop time of 0.569261 on 1 procs for 498 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.000035179 -515.000751088 -515.000751088 Force two-norm initial, final = 0.402119 4.59405e-10 Force max component initial, final = 0.378696 4.01274e-10 Final line search alpha, max atom move = 1 4.01274e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48922 | 0.48922 | 0.48922 | 0.0 | 85.94 Neigh | 0.021753 | 0.021753 | 0.021753 | 0.0 | 3.82 Comm | 0.015016 | 0.015016 | 0.015016 | 0.0 | 2.64 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.08 Other | | 0.04269 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 244537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244537 -514.98792 -514.98792 51.279087 -40.42414 -13.594612 207.85601 -514.98792 0 244600 -514.98806 -514.98806 11.25249 12.395221 13.465236 7.897012 -514.98806 0 244700 -514.98806 -514.98806 -0.12521528 -0.18229291 0.040450704 -0.23380364 -514.98806 0 244800 -514.98806 -514.98806 -0.020581033 -0.021189953 -0.070197408 0.029644263 -514.98806 0 244830 -514.98806 -514.98806 -0.0031868427 -0.0059157113 -0.0038876803 0.00024286359 -514.98806 0 Loop time of 0.306062 on 1 procs for 293 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 = -514.987920328 -514.988061231 -514.988061231 Force two-norm initial, final = 0.177095 1.16627e-05 Force max component initial, final = 0.164866 4.69249e-06 Final line search alpha, max atom move = 1 4.69249e-06 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25607 | 0.25607 | 0.25607 | 0.0 | 83.67 Neigh | 0.01544 | 0.01544 | 0.01544 | 0.0 | 5.04 Comm | 0.0087643 | 0.0087643 | 0.0087643 | 0.0 | 2.86 Output | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.02 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.10 Other | | 0.02541 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 244830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244830 -514.988 -514.988 -2.5622189 9.1811495 -10.49749 -6.3703165 -514.988 0 244900 -514.988 -514.988 -0.26794917 -0.43837543 -0.28126791 -0.084204167 -514.988 0 244940 -514.988 -514.988 -0.0082090143 0.028204145 -0.042826351 -0.010004837 -514.988 0 Loop time of 0.122674 on 1 procs for 110 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.988002269 -514.988002369 -514.988002369 Force two-norm initial, final = 0.0121883 4.42082e-05 Force max component initial, final = 0.00832676 3.39706e-05 Final line search alpha, max atom move = 1 3.39706e-05 Iterations, force evaluations = 110 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1073 | 0.1073 | 0.1073 | 0.0 | 87.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034552 | 0.0034552 | 0.0034552 | 0.0 | 2.82 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.03 Modify | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.11 Other | | 0.01175 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 244940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244940 -515.00045 -515.00045 -54.739076 58.289508 -7.1607505 -215.34599 -515.00045 0 245000 -515.00059 -515.00059 0.13048728 -2.0350181 0.95238342 1.4740965 -515.00059 0 245100 -515.0006 -515.0006 0.36539964 0.4834164 0.27529729 0.33748523 -515.0006 0 245200 -515.0006 -515.0006 0.17688517 0.21362907 0.2151718 0.10185464 -515.0006 0 245300 -515.0006 -515.0006 -0.00083717747 -0.032570116 0.030473316 -0.00041473236 -515.0006 0 245326 -515.0006 -515.0006 -0.014184258 -0.02997523 -0.014169158 0.0015916143 -515.0006 0 Loop time of 0.363491 on 1 procs for 386 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 = -515.000445216 -515.000595249 -515.000595249 Force two-norm initial, final = 0.185516 3.88025e-05 Force max component initial, final = 0.170815 2.37749e-05 Final line search alpha, max atom move = 1 2.37749e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31258 | 0.31258 | 0.31258 | 0.0 | 86.00 Neigh | 0.01034 | 0.01034 | 0.01034 | 0.0 | 2.84 Comm | 0.010081 | 0.010081 | 0.010081 | 0.0 | 2.77 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.11 Other | | 0.03001 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 245326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245326 -515.02639 -515.02639 -170.57063 -42.218668 -4.1517982 -465.34143 -515.02639 0 245400 -515.02709 -515.02709 -3.642395 -30.010231 -23.541111 42.624157 -515.02709 0 245500 -515.02711 -515.02711 -0.32829811 -0.38465666 0.20999246 -0.81023012 -515.02711 0 245600 -515.02711 -515.02711 -0.10968642 0.017328544 -0.10592618 -0.24046164 -515.02711 0 245700 -515.02711 -515.02711 -0.037630574 -0.00046152141 0.029894178 -0.14232438 -515.02711 0 245800 -515.02711 -515.02711 -9.7215721e-05 -8.6733666e-05 -0.00012040515 -8.4508344e-05 -515.02711 0 245805 -515.02711 -515.02711 0.00098744682 0.001631158 0.0013598332 -2.8650713e-05 -515.02711 0 Loop time of 0.484555 on 1 procs for 479 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.026393274 -515.027109457 -515.027109457 Force two-norm initial, final = 0.389642 1.6979e-06 Force max component initial, final = 0.369095 1.29362e-06 Final line search alpha, max atom move = 1 1.29362e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40154 | 0.40154 | 0.40154 | 0.0 | 82.87 Neigh | 0.028367 | 0.028367 | 0.028367 | 0.0 | 5.85 Comm | 0.01418 | 0.01418 | 0.01418 | 0.0 | 2.93 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.10 Other | | 0.0399 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 245805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245805 -515.06804 -515.06804 -214.88125 14.279958 2.2350771 -661.15878 -515.06804 0 245900 -515.06951 -515.06951 1.8996488 31.579104 -13.285797 -12.594361 -515.06951 0 246000 -515.06952 -515.06952 -0.18963071 0.54862362 0.80684989 -1.9243656 -515.06952 0 246100 -515.06952 -515.06952 0.13507124 -0.41700719 0.68908197 0.13313895 -515.06952 0 246200 -515.06952 -515.06952 0.06691331 0.28745197 0.12529832 -0.21201036 -515.06952 0 246229 -515.06952 -515.06952 -0.031186192 -0.027818853 -0.014847356 -0.050892367 -515.06952 0 Loop time of 0.441337 on 1 procs for 424 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.068040042 -515.069520967 -515.069520967 Force two-norm initial, final = 0.552193 7.0707e-05 Force max component initial, final = 0.524335 4.03611e-05 Final line search alpha, max atom move = 1 4.03611e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35911 | 0.35911 | 0.35911 | 0.0 | 81.37 Neigh | 0.032002 | 0.032002 | 0.032002 | 0.0 | 7.25 Comm | 0.013519 | 0.013519 | 0.013519 | 0.0 | 3.06 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.10 Other | | 0.0362 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 246229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246229 -515.12497 -515.12497 -245.50479 91.873563 10.272251 -838.66018 -515.12497 0 246300 -515.12738 -515.12738 -13.854924 -9.7874551 -53.644942 21.867624 -515.12738 0 246400 -515.12741 -515.12741 2.4430507 -0.96797845 3.7877146 4.509416 -515.12741 0 246500 -515.12741 -515.12741 -1.8793253 -2.9084112 1.7445355 -4.4741002 -515.12741 0 246600 -515.12741 -515.12741 0.3150226 -2.3933682 2.8934243 0.44501167 -515.12741 0 246700 -515.12741 -515.12741 -0.05513955 0.060823566 0.016612823 -0.24285504 -515.12741 0 246795 -515.12741 -515.12741 0.039657532 0.041882014 -0.001166371 0.078256954 -515.12741 0 Loop time of 0.626696 on 1 procs for 566 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.124968341 -515.127411344 -515.127411344 Force two-norm initial, final = 0.704743 7.57285e-05 Force max component initial, final = 0.664975 6.20528e-05 Final line search alpha, max atom move = 1 6.20528e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51839 | 0.51839 | 0.51839 | 0.0 | 82.72 Neigh | 0.041333 | 0.041333 | 0.041333 | 0.0 | 6.60 Comm | 0.017446 | 0.017446 | 0.017446 | 0.0 | 2.78 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.10 Other | | 0.0488 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246795 -515.19614 -515.19614 -321.40495 115.97176 -46.50895 -1033.6777 -515.19614 0 246800 -515.19866 -515.19866 225.15428 381.03336 400.59408 -106.1646 -515.19866 0 246900 -515.19989 -515.19989 8.7605099 -0.797642 -7.2068758 34.286048 -515.19989 0 247000 -515.19991 -515.19991 0.32203922 0.013391475 -0.73712362 1.6898498 -515.19991 0 247100 -515.19991 -515.19991 0.60154403 0.00068023676 1.4628578 0.34109407 -515.19991 0 247200 -515.19991 -515.19991 0.59366998 0.74313278 1.6635682 -0.62569101 -515.19991 0 247300 -515.19991 -515.19991 0.071459931 -0.038660044 0.11705106 0.13598878 -515.19991 0 247400 -515.19991 -515.19991 0.061506693 0.13882922 -0.0089132018 0.054604063 -515.19991 0 247500 -515.19991 -515.19991 -0.00014905689 -0.0058325979 0.0050935537 0.00029187358 -515.19991 0 247600 -515.19991 -515.19991 4.6147925e-06 2.5698436e-05 -0.00021384596 0.0002019919 -515.19991 0 247609 -515.19991 -515.19991 -1.5251545e-07 9.6863598e-06 1.4123797e-05 -2.4267703e-05 -515.19991 0 Loop time of 0.793974 on 1 procs for 814 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.196141008 -515.199909207 -515.199909207 Force two-norm initial, final = 0.870125 7.32685e-08 Force max component initial, final = 0.819416 1.92385e-08 Final line search alpha, max atom move = 1 1.92385e-08 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66429 | 0.66429 | 0.66429 | 0.0 | 83.67 Neigh | 0.040831 | 0.040831 | 0.040831 | 0.0 | 5.14 Comm | 0.023217 | 0.023217 | 0.023217 | 0.0 | 2.92 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.10 Other | | 0.06465 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 247609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247609 -515.28024 -515.28024 -365.10101 150.31571 -57.701456 -1187.9173 -515.28024 0 247700 -515.28529 -515.28529 -22.505989 -17.490617 -18.223731 -31.803618 -515.28529 0 247800 -515.28535 -515.28535 -1.8613923 -3.2835341 -5.5563672 3.2557243 -515.28535 0 247900 -515.28535 -515.28535 -0.42606409 -0.49018242 -0.77820531 -0.0098045232 -515.28535 0 248000 -515.28535 -515.28535 0.048653242 0.15596032 0.035503255 -0.04550385 -515.28535 0 248100 -515.28535 -515.28535 0.00078432655 -0.0046133239 0.0088307273 -0.0018644238 -515.28535 0 248200 -515.28535 -515.28535 5.3061949e-05 0.00035643305 3.6484272e-05 -0.00023373147 -515.28535 0 248300 -515.28535 -515.28535 8.326284e-07 2.7282509e-06 5.4829591e-06 -5.7133248e-06 -515.28535 0 248354 -515.28535 -515.28535 -1.1933074e-07 -1.2074554e-07 -1.4449298e-07 -9.275371e-08 -515.28535 0 Loop time of 0.944582 on 1 procs for 745 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.280243644 -515.285347672 -515.285347672 Force two-norm initial, final = 1.00256 2.296e-10 Force max component initial, final = 0.941415 1.14476e-10 Final line search alpha, max atom move = 1 1.14476e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83351 | 0.83351 | 0.83351 | 0.0 | 88.24 Neigh | 0.027722 | 0.027722 | 0.027722 | 0.0 | 2.93 Comm | 0.021076 | 0.021076 | 0.021076 | 0.0 | 2.23 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.08 Other | | 0.06139 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248354 -515.37551 -515.37551 -433.60328 128.5137 -64.135278 -1365.1883 -515.37551 0 248400 -515.38175 -515.38175 89.461502 21.841662 112.9013 133.64155 -515.38175 0 248500 -515.38202 -515.38202 4.6118787 4.9018383 10.202554 -1.2687565 -515.38202 0 248600 -515.38203 -515.38203 -0.089536172 -0.37074177 1.220977 -1.1188438 -515.38203 0 248700 -515.38203 -515.38203 -0.42562057 -0.29729245 -0.62600922 -0.35356004 -515.38203 0 248757 -515.38203 -515.38203 -0.0025159489 0.017239906 -0.014244282 -0.010543471 -515.38203 0 Loop time of 0.394283 on 1 procs for 403 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 = -515.375507435 -515.382026776 -515.382026776 Force two-norm initial, final = 1.14654 2.86036e-05 Force max component initial, final = 1.08155 1.36515e-05 Final line search alpha, max atom move = 1 1.36515e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31862 | 0.31862 | 0.31862 | 0.0 | 80.81 Neigh | 0.032041 | 0.032041 | 0.032041 | 0.0 | 8.13 Comm | 0.0121 | 0.0121 | 0.0121 | 0.0 | 3.07 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.10 Other | | 0.03104 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 248757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248757 -515.481 -515.481 -529.56259 48.88241 -75.989944 -1561.5802 -515.481 0 248800 -515.48906 -515.48906 76.168948 71.71275 101.67013 55.123963 -515.48906 0 248900 -515.48938 -515.48938 1.5960359 2.1393917 -1.3552359 4.003952 -515.48938 0 249000 -515.48939 -515.48939 1.1848531 2.3273848 0.46416558 0.76300881 -515.48939 0 249100 -515.48939 -515.48939 0.16563797 0.19366493 0.85525803 -0.55200905 -515.48939 0 249200 -515.48939 -515.48939 0.025202003 0.017508396 0.15305752 -0.094959907 -515.48939 0 249296 -515.48939 -515.48939 0.0016919659 0.0019261305 -0.0071488381 0.010298605 -515.48939 0 Loop time of 0.53265 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.480996817 -515.489388292 -515.489388292 Force two-norm initial, final = 1.30229 1.00688e-05 Force max component initial, final = 1.23668 8.15664e-06 Final line search alpha, max atom move = 1 8.15664e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43831 | 0.43831 | 0.43831 | 0.0 | 82.29 Neigh | 0.03433 | 0.03433 | 0.03433 | 0.0 | 6.45 Comm | 0.016074 | 0.016074 | 0.016074 | 0.0 | 3.02 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.10 Other | | 0.04328 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 249296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249296 -515.5953 -515.5953 -618.40908 11.021313 -49.975702 -1816.2728 -515.5953 0 249300 -515.60114 -515.60114 -1331.5156 -1346.3318 -927.03156 -1721.1834 -515.60114 0 249400 -515.60522 -515.60522 -23.552225 -51.735139 -0.84052132 -18.081015 -515.60522 0 249500 -515.6053 -515.6053 0.35156419 1.0522913 -0.29086578 0.29326709 -515.6053 0 249600 -515.6053 -515.6053 0.1712706 0.80393625 0.16279076 -0.4529152 -515.6053 0 249700 -515.6053 -515.6053 0.00015297538 -0.0015845942 -0.0023325407 0.004376061 -515.6053 0 249752 -515.6053 -515.6053 -6.0612175e-05 -5.2223001e-05 -8.2903148e-05 -4.6710378e-05 -515.6053 0 Loop time of 0.438184 on 1 procs for 456 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 = -515.595299437 -515.605299879 -515.605299879 Force two-norm initial, final = 1.50064 1.11388e-07 Force max component initial, final = 1.43776 6.55956e-08 Final line search alpha, max atom move = 1 6.55956e-08 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3595 | 0.3595 | 0.3595 | 0.0 | 82.04 Neigh | 0.029821 | 0.029821 | 0.029821 | 0.0 | 6.81 Comm | 0.0132 | 0.0132 | 0.0132 | 0.0 | 3.01 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.11 Other | | 0.03509 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249752 -515.71208 -515.71208 -570.95487 12.643197 -11.152671 -1714.3551 -515.71208 0 249800 -515.72071 -515.72071 -11.389801 28.781856 -43.991813 -18.959447 -515.72071 0 249900 -515.72109 -515.72109 3.8216206 0.97246469 -1.736458 12.228855 -515.72109 0 250000 -515.72109 -515.72109 1.471041 3.3192376 3.9348599 -2.8409746 -515.72109 0 250100 -515.72109 -515.72109 -0.7613137 -0.0026116174 -2.3785702 0.097240771 -515.72109 0 250200 -515.72109 -515.72109 -0.083154989 -0.14804375 0.14775207 -0.24917329 -515.72109 0 250300 -515.72109 -515.72109 0.1615998 0.1718966 0.058286246 0.25461654 -515.72109 0 250400 -515.72109 -515.72109 0.0036585488 0.010263904 -0.0068204939 0.0075322359 -515.72109 0 250500 -515.72109 -515.72109 -0.0026638415 -0.0027115117 -0.0025423455 -0.0027376673 -515.72109 0 250535 -515.72109 -515.72109 8.470996e-07 -6.4455185e-07 2.7439579e-06 4.4189275e-07 -515.72109 0 Loop time of 0.753881 on 1 procs for 783 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.712081589 -515.721094584 -515.721094584 Force two-norm initial, final = 1.41848 3.20731e-08 Force max component initial, final = 1.35644 1.01081e-08 Final line search alpha, max atom move = 1 1.01081e-08 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62922 | 0.62922 | 0.62922 | 0.0 | 83.46 Neigh | 0.039526 | 0.039526 | 0.039526 | 0.0 | 5.24 Comm | 0.022366 | 0.022366 | 0.022366 | 0.0 | 2.97 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.10 Other | | 0.06186 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 95 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 : 250535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250535 -515.81812 -515.81812 -489.00492 -20.615076 40.845181 -1487.2449 -515.81812 0 250600 -515.82471 -515.82471 -0.89856115 -53.297454 75.064572 -24.462802 -515.82471 0 250700 -515.82494 -515.82494 6.3429445 1.0051772 2.7418025 15.281854 -515.82494 0 250800 -515.82494 -515.82494 0.15268256 1.1758839 -0.74187024 0.024034019 -515.82494 0 250900 -515.82494 -515.82494 -0.087351037 -0.1587245 -0.041294563 -0.062034044 -515.82494 0 250987 -515.82494 -515.82494 -0.028984219 -0.027767673 -0.036708739 -0.022476245 -515.82494 0 Loop time of 0.466727 on 1 procs for 452 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.818119305 -515.824943083 -515.824943083 Force two-norm initial, final = 1.23281 4.17379e-05 Force max component initial, final = 1.17625 2.90223e-05 Final line search alpha, max atom move = 1 2.90223e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36997 | 0.36997 | 0.36997 | 0.0 | 79.27 Neigh | 0.043549 | 0.043549 | 0.043549 | 0.0 | 9.33 Comm | 0.014796 | 0.014796 | 0.014796 | 0.0 | 3.17 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.10 Other | | 0.03785 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250987 -515.90044 -515.90044 -390.43797 -87.428576 55.929027 -1139.8143 -515.90044 0 251000 -515.90365 -515.90365 -22.911509 -86.912523 -49.03424 67.212235 -515.90365 0 251100 -515.90442 -515.90442 -7.1778765 1.1308861 -6.2143064 -16.450209 -515.90442 0 251200 -515.90443 -515.90443 -0.60967171 1.9021364 -0.35623609 -3.3749154 -515.90443 0 251300 -515.90443 -515.90443 1.3972948 2.4840426 0.218932 1.4889099 -515.90443 0 251400 -515.90443 -515.90443 1.0340952 0.99192895 0.47861735 1.6317392 -515.90443 0 251500 -515.90443 -515.90443 -0.50225002 -0.75859689 -0.29408452 -0.45406866 -515.90443 0 251600 -515.90443 -515.90443 -0.026946485 -0.12406097 -0.016962454 0.060183974 -515.90443 0 251700 -515.90443 -515.90443 -0.0017455699 -0.035483368 0.013828638 0.01641802 -515.90443 0 251800 -515.90443 -515.90443 3.3452759e-06 4.2735061e-05 -4.3120406e-05 1.0421172e-05 -515.90443 0 251900 -515.90443 -515.90443 -5.7335121e-09 -2.3819288e-08 4.0026036e-08 -3.3407284e-08 -515.90443 0 251909 -515.90443 -515.90443 -7.7169596e-08 -6.2498323e-08 -1.1311454e-07 -5.5895924e-08 -515.90443 0 Loop time of 0.850046 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 = energy tolerance Energy initial, next-to-last, final = -515.90043593 -515.904429463 -515.904429463 Force two-norm initial, final = 0.948769 1.18632e-10 Force max component initial, final = 0.901167 8.94052e-11 Final line search alpha, max atom move = 1 8.94052e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71881 | 0.71881 | 0.71881 | 0.0 | 84.56 Neigh | 0.034475 | 0.034475 | 0.034475 | 0.0 | 4.06 Comm | 0.025299 | 0.025299 | 0.025299 | 0.0 | 2.98 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.10 Other | | 0.07043 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 251909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251909 -515.94828 -515.94828 -277.31307 -226.97095 84.846154 -689.8144 -515.94828 0 252000 -515.94969 -515.94969 -13.803004 -15.378093 -9.7268852 -16.304033 -515.94969 0 252100 -515.94971 -515.94971 -1.2695408 -0.9779561 0.90654174 -3.737208 -515.94971 0 252200 -515.94971 -515.94971 -1.6774932 -2.4162327 -0.79197196 -1.824275 -515.94971 0 252300 -515.94971 -515.94971 0.62914981 0.64110722 0.46210539 0.78423682 -515.94971 0 252386 -515.94971 -515.94971 0.0040512934 0.0023055408 0.00073588119 0.0091124582 -515.94971 0 Loop time of 0.497251 on 1 procs for 477 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.948278641 -515.949705866 -515.949705866 Force two-norm initial, final = 0.603083 1.20263e-05 Force max component initial, final = 0.545243 7.20295e-06 Final line search alpha, max atom move = 1 7.20295e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40226 | 0.40226 | 0.40226 | 0.0 | 80.90 Neigh | 0.038656 | 0.038656 | 0.038656 | 0.0 | 7.77 Comm | 0.015175 | 0.015175 | 0.015175 | 0.0 | 3.05 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.09 Other | | 0.04064 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 252386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252386 -515.95685 -515.95685 -106.26039 -311.44407 152.09802 -159.43511 -515.95685 0 252400 -515.95692 -515.95692 9.2895654 4.7377455 17.260097 5.8708538 -515.95692 0 252500 -515.95693 -515.95693 -0.98661153 -0.85753845 -1.4778808 -0.62441533 -515.95693 0 252600 -515.95693 -515.95693 -0.42836418 -0.44208511 -0.83176718 -0.011240256 -515.95693 0 252700 -515.95693 -515.95693 -0.2490633 -0.28275963 -0.14416612 -0.32026414 -515.95693 0 252792 -515.95693 -515.95693 0.12077893 0.21258505 0.026346205 0.12340553 -515.95693 0 Loop time of 0.393429 on 1 procs for 406 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 = -515.956845882 -515.956929712 -515.956929712 Force two-norm initial, final = 0.303584 0.00019769 Force max component initial, final = 0.246128 0.000168012 Final line search alpha, max atom move = 1 0.000168012 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33945 | 0.33945 | 0.33945 | 0.0 | 86.28 Neigh | 0.0086112 | 0.0086112 | 0.0086112 | 0.0 | 2.19 Comm | 0.010946 | 0.010946 | 0.010946 | 0.0 | 2.78 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.10 Other | | 0.03395 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 252792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252792 -515.92775 -515.92775 73.843725 -356.45823 220.81754 357.17187 -515.92775 0 252800 -515.92809 -515.92809 46.885134 111.08592 190.96721 -161.39774 -515.92809 0 252900 -515.92821 -515.92821 -0.92746712 1.5496889 -4.2059107 -0.12617953 -515.92821 0 253000 -515.92821 -515.92821 0.16567074 -0.070514146 0.39786538 0.16966099 -515.92821 0 253100 -515.92821 -515.92821 -0.011908798 0.1353124 -0.14404631 -0.026992489 -515.92821 0 253200 -515.92821 -515.92821 -0.053452391 -0.064527356 -0.04504763 -0.050782187 -515.92821 0 253291 -515.92821 -515.92821 6.0683913e-06 -5.5283006e-05 9.2721635e-05 -1.9233455e-05 -515.92821 0 Loop time of 0.506995 on 1 procs for 499 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 = -515.927752646 -515.928206145 -515.928206145 Force two-norm initial, final = 0.446446 9.64518e-08 Force max component initial, final = 0.282249 7.32666e-08 Final line search alpha, max atom move = 1 7.32666e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4281 | 0.4281 | 0.4281 | 0.0 | 84.44 Neigh | 0.020206 | 0.020206 | 0.020206 | 0.0 | 3.99 Comm | 0.014757 | 0.014757 | 0.014757 | 0.0 | 2.91 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.10 Other | | 0.04334 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 253291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253291 -515.87007 -515.87007 222.45078 -369.51101 263.40513 773.45821 -515.87007 0 253300 -515.87155 -515.87155 -106.34136 -144.58608 -276.34665 101.90865 -515.87155 0 253400 -515.87192 -515.87192 3.4393847 8.2348783 6.2569288 -4.1736529 -515.87192 0 253500 -515.87192 -515.87192 -1.9219595 -1.352849 -1.7628288 -2.6502008 -515.87192 0 253600 -515.87192 -515.87192 -0.066634045 -0.1034947 -0.08731923 -0.0090882021 -515.87192 0 253676 -515.87192 -515.87192 -0.00073669374 0.0068321622 0.0067846607 -0.015826904 -515.87192 0 Loop time of 0.429564 on 1 procs for 385 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.870072841 -515.871919728 -515.871919728 Force two-norm initial, final = 0.738221 1.56882e-05 Force max component initial, final = 0.611242 1.25063e-05 Final line search alpha, max atom move = 1 1.25063e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34744 | 0.34744 | 0.34744 | 0.0 | 80.88 Neigh | 0.032249 | 0.032249 | 0.032249 | 0.0 | 7.51 Comm | 0.013219 | 0.013219 | 0.013219 | 0.0 | 3.08 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.10 Other | | 0.03614 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 253676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253676 -515.80791 -515.80791 352.97646 80.216354 29.982423 948.73059 -515.80791 0 253700 -515.81026 -515.81026 -15.61671 -24.755975 -27.154594 5.0604405 -515.81026 0 253800 -515.81045 -515.81045 1.2102397 5.491473 -0.70119695 -1.1595569 -515.81045 0 253900 -515.81045 -515.81045 0.90011218 2.1650445 -2.4682551 3.0035471 -515.81045 0 254000 -515.81045 -515.81045 0.023288717 -0.12213164 0.02731962 0.16467817 -515.81045 0 254100 -515.81045 -515.81045 0.0065245633 0.036833642 -0.11368174 0.096421784 -515.81045 0 254121 -515.81045 -515.81045 -0.000148267 0.004746858 0.00070965592 -0.0059013149 -515.81045 0 Loop time of 0.480975 on 1 procs for 445 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.807910259 -515.810451289 -515.810451289 Force two-norm initial, final = 0.790886 9.61082e-06 Force max component initial, final = 0.74986 4.66402e-06 Final line search alpha, max atom move = 1 4.66402e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3905 | 0.3905 | 0.3905 | 0.0 | 81.19 Neigh | 0.034387 | 0.034387 | 0.034387 | 0.0 | 7.15 Comm | 0.015002 | 0.015002 | 0.015002 | 0.0 | 3.12 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.09 Other | | 0.04053 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 254121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254121 -515.72685 -515.72685 362.85727 -310.84364 228.63523 1170.7802 -515.72685 0 254200 -515.73076 -515.73076 -16.531275 -10.649804 -20.368674 -18.575348 -515.73076 0 254300 -515.73082 -515.73082 -2.7711446 -2.6450847 -3.3053191 -2.3630299 -515.73082 0 254400 -515.73082 -515.73082 0.087120882 -0.40367616 -0.30911213 0.97415093 -515.73082 0 254500 -515.73082 -515.73082 -0.002243451 0.043931541 -0.023207034 -0.027454861 -515.73082 0 254519 -515.73082 -515.73082 0.01105615 0.0077440351 0.014993031 0.010431385 -515.73082 0 Loop time of 0.410786 on 1 procs for 398 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 = -515.726852638 -515.730817069 -515.730817069 Force two-norm initial, final = 1.02124 1.59333e-05 Force max component initial, final = 0.925569 1.18548e-05 Final line search alpha, max atom move = 1 1.18548e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33208 | 0.33208 | 0.33208 | 0.0 | 80.84 Neigh | 0.033026 | 0.033026 | 0.033026 | 0.0 | 8.04 Comm | 0.01253 | 0.01253 | 0.01253 | 0.0 | 3.05 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.10 Other | | 0.03266 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254519 -515.64476 -515.64476 413.99378 -246.19259 225.98221 1262.1917 -515.64476 0 254600 -515.64914 -515.64914 -3.8247343 -35.485924 6.2850842 17.726637 -515.64914 0 254700 -515.64924 -515.64924 0.0507973 0.47830389 -0.92442335 0.59851136 -515.64924 0 254800 -515.64924 -515.64924 -0.15524644 0.14337228 -0.13326678 -0.47584481 -515.64924 0 254900 -515.64924 -515.64924 -0.05705922 -0.044775388 -0.25191801 0.12551574 -515.64924 0 255000 -515.64924 -515.64924 0.0017382592 0.010073916 -0.0090617544 0.0042026157 -515.64924 0 255100 -515.64924 -515.64924 0.00063763196 0.0006428361 0.000475837 0.00079422276 -515.64924 0 255200 -515.64924 -515.64924 1.0843145e-05 1.3213842e-05 1.2118574e-05 7.1970201e-06 -515.64924 0 255299 -515.64924 -515.64924 1.9205413e-08 6.5137439e-09 1.9740352e-08 3.1362142e-08 -515.64924 0 Loop time of 0.792288 on 1 procs for 780 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 = -515.644764841 -515.649237571 -515.649237571 Force two-norm initial, final = 1.0818 6.75136e-11 Force max component initial, final = 0.998073 2.47971e-11 Final line search alpha, max atom move = 1 2.47971e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65901 | 0.65901 | 0.65901 | 0.0 | 83.18 Neigh | 0.043711 | 0.043711 | 0.043711 | 0.0 | 5.52 Comm | 0.023228 | 0.023228 | 0.023228 | 0.0 | 2.93 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.10 Other | | 0.06541 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 91 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255299 -515.56975 -515.56975 433.83999 -150.75257 211.20546 1241.0671 -515.56975 0 255300 -515.56997 -515.56997 -316.48172 -451.88483 -330.07407 -167.48624 -515.56997 0 255400 -515.57395 -515.57395 6.7974899 2.3353743 11.270332 6.7867632 -515.57395 0 255500 -515.57398 -515.57398 -0.7828443 0.55933893 -0.42427683 -2.483595 -515.57398 0 255600 -515.57398 -515.57398 0.64637916 -0.43399753 0.69374839 1.6793866 -515.57398 0 255700 -515.57398 -515.57398 0.0221181 -0.045659294 0.064044257 0.047969339 -515.57398 0 255800 -515.57398 -515.57398 0.00086695551 0.0007390739 0.0011009599 0.00076083275 -515.57398 0 255823 -515.57398 -515.57398 -0.00047093444 -0.00055991967 -0.00042099095 -0.0004318927 -515.57398 0 Loop time of 0.531971 on 1 procs for 524 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 = -515.569748587 -515.573978742 -515.573978742 Force two-norm initial, final = 1.04991 8.92901e-07 Force max component initial, final = 0.98164 4.43048e-07 Final line search alpha, max atom move = 1 4.43048e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44194 | 0.44194 | 0.44194 | 0.0 | 83.08 Neigh | 0.029741 | 0.029741 | 0.029741 | 0.0 | 5.59 Comm | 0.015617 | 0.015617 | 0.015617 | 0.0 | 2.94 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.10 Other | | 0.04404 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 255823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255823 -515.50716 -515.50716 390.76533 -116.61796 174.10572 1114.8082 -515.50716 0 255900 -515.51045 -515.51045 14.180091 6.5593587 22.331834 13.649079 -515.51045 0 256000 -515.51048 -515.51048 -0.87131161 -0.81606765 -2.1406533 0.34278614 -515.51048 0 256100 -515.51048 -515.51048 -0.67210907 -1.3277275 -0.19587852 -0.49272122 -515.51048 0 256200 -515.51048 -515.51048 -1.6998481 -1.387459 -1.9185091 -1.7935762 -515.51048 0 256300 -515.51048 -515.51048 -0.016912875 0.0050252771 -0.059725731 0.0039618287 -515.51048 0 256400 -515.51048 -515.51048 -0.00066932502 -0.0062012149 0.0049895686 -0.00079632871 -515.51048 0 256500 -515.51048 -515.51048 -5.1753254e-07 7.5549079e-07 -1.6878474e-06 -6.2024102e-07 -515.51048 0 256507 -515.51048 -515.51048 2.4716524e-06 2.5029841e-06 2.3949038e-06 2.5170694e-06 -515.51048 0 Loop time of 0.698448 on 1 procs for 684 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 = -515.507156138 -515.51048453 -515.51048453 Force two-norm initial, final = 0.937625 4.28253e-09 Force max component initial, final = 0.882036 1.9914e-09 Final line search alpha, max atom move = 1 1.9914e-09 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59109 | 0.59109 | 0.59109 | 0.0 | 84.63 Neigh | 0.026421 | 0.026421 | 0.026421 | 0.0 | 3.78 Comm | 0.020264 | 0.020264 | 0.020264 | 0.0 | 2.90 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.10 Other | | 0.05984 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 59 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256507 -515.45768 -515.45768 322.46429 -97.265421 130.79106 933.86725 -515.45768 0 256600 -515.45993 -515.45993 -11.639258 -15.407438 -7.3214009 -12.188934 -515.45993 0 256700 -515.45995 -515.45995 0.85949889 -0.27868757 1.2295262 1.627658 -515.45995 0 256800 -515.45995 -515.45995 0.0059645378 0.0070752739 0.027621033 -0.016802694 -515.45995 0 256900 -515.45995 -515.45995 -0.00016702002 0.0073045019 0.010072214 -0.017877776 -515.45995 0 257000 -515.45995 -515.45995 -4.6187064e-07 -8.5631675e-06 8.6924443e-06 -1.5148886e-06 -515.45995 0 257034 -515.45995 -515.45995 4.6112939e-08 1.7089342e-08 3.804315e-08 8.3206324e-08 -515.45995 0 Loop time of 0.502802 on 1 procs for 527 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 = -515.457675542 -515.459946401 -515.459946401 Force two-norm initial, final = 0.781484 1.23356e-10 Force max component initial, final = 0.739075 6.58476e-11 Final line search alpha, max atom move = 1 6.58476e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42074 | 0.42074 | 0.42074 | 0.0 | 83.68 Neigh | 0.026538 | 0.026538 | 0.026538 | 0.0 | 5.28 Comm | 0.014571 | 0.014571 | 0.014571 | 0.0 | 2.90 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.10 Other | | 0.04034 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 257034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257034 -515.42289 -515.42289 286.77632 8.9681719 101.6437 749.7171 -515.42289 0 257100 -515.42427 -515.42427 15.139384 -16.268713 41.300782 20.386082 -515.42427 0 257200 -515.4243 -515.4243 1.2434978 2.0701198 1.5380259 0.12234775 -515.4243 0 257300 -515.4243 -515.4243 0.46078514 0.21046359 1.0043016 0.16759024 -515.4243 0 257400 -515.4243 -515.4243 0.27265228 0.76420067 1.1638492 -1.110093 -515.4243 0 257500 -515.4243 -515.4243 -0.00061038456 0.00021398641 0.0012151073 -0.0032602474 -515.4243 0 257600 -515.4243 -515.4243 -0.00010107824 2.0786879e-05 -0.00021134901 -0.00011267257 -515.4243 0 257666 -515.4243 -515.4243 -4.1542302e-07 -6.3724151e-06 3.8771018e-06 1.2490442e-06 -515.4243 0 Loop time of 0.637272 on 1 procs for 632 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 = -515.422894162 -515.424300443 -515.424300443 Force two-norm initial, final = 0.621567 6.17516e-09 Force max component initial, final = 0.593473 5.04543e-09 Final line search alpha, max atom move = 1 5.04543e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53754 | 0.53754 | 0.53754 | 0.0 | 84.35 Neigh | 0.02684 | 0.02684 | 0.02684 | 0.0 | 4.21 Comm | 0.018338 | 0.018338 | 0.018338 | 0.0 | 2.88 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.10 Other | | 0.05381 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 257666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257666 -515.40376 -515.40376 189.55065 5.3950987 64.256059 499.00081 -515.40376 0 257700 -515.40433 -515.40433 -17.228395 -21.243205 17.664341 -48.10632 -515.40433 0 257800 -515.40437 -515.40437 0.8703989 0.085689163 1.2670915 1.258416 -515.40437 0 257900 -515.40437 -515.40437 0.36340509 0.63835468 -0.0084556559 0.46031623 -515.40437 0 258000 -515.40437 -515.40437 0.23202517 -0.0057934366 0.53887521 0.16299373 -515.40437 0 258087 -515.40437 -515.40437 -0.020290454 -0.01027308 0.0053531697 -0.055951452 -515.40437 0 Loop time of 0.412922 on 1 procs for 421 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.403764882 -515.404368337 -515.404368337 Force two-norm initial, final = 0.411114 4.54572e-05 Force max component initial, final = 0.395089 4.42995e-05 Final line search alpha, max atom move = 1 4.42995e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34862 | 0.34862 | 0.34862 | 0.0 | 84.43 Neigh | 0.017832 | 0.017832 | 0.017832 | 0.0 | 4.32 Comm | 0.011767 | 0.011767 | 0.011767 | 0.0 | 2.85 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.11 Other | | 0.03418 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 258087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258087 -515.39774 -515.39774 34.248744 -20.749677 6.4318845 117.06402 -515.39774 0 258100 -515.39778 -515.39778 31.124607 43.789249 49.50845 0.076121292 -515.39778 0 258200 -515.39778 -515.39778 0.40295986 0.79261904 -0.10419432 0.52045486 -515.39778 0 258300 -515.39778 -515.39778 0.14303104 0.22982078 -0.17442668 0.37369901 -515.39778 0 258387 -515.39778 -515.39778 -0.095812588 -0.076807259 -0.17134331 -0.039287199 -515.39778 0 Loop time of 0.286222 on 1 procs for 300 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 = -515.397741668 -515.397781224 -515.397781224 Force two-norm initial, final = 0.0984211 0.000153232 Force max component initial, final = 0.0927 0.000135687 Final line search alpha, max atom move = 1 0.000135687 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24787 | 0.24787 | 0.24787 | 0.0 | 86.60 Neigh | 0.0062673 | 0.0062673 | 0.0062673 | 0.0 | 2.19 Comm | 0.007937 | 0.007937 | 0.007937 | 0.0 | 2.77 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.10 Other | | 0.02381 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 258387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258387 -515.40386 -515.40386 -36.046306 39.538275 -26.781041 -120.89615 -515.40386 0 258400 -515.4039 -515.4039 -11.29834 -14.219078 -6.6609435 -13.014997 -515.4039 0 258500 -515.4039 -515.4039 -0.26788644 -0.40631375 0.0799651 -0.47731067 -515.4039 0 258600 -515.4039 -515.4039 -0.00054980716 -0.018851748 0.024911538 -0.0077092114 -515.4039 0 258700 -515.4039 -515.4039 -0.00051085737 -0.00045326041 9.2739824e-06 -0.0010885857 -515.4039 0 258800 -515.4039 -515.4039 -3.6449014e-09 -5.441475e-06 5.2789096e-06 1.5163073e-07 -515.4039 0 258831 -515.4039 -515.4039 -1.1294168e-08 1.3694371e-08 2.102978e-08 -6.8606655e-08 -515.4039 0 Loop time of 0.425067 on 1 procs for 444 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 = -515.403860327 -515.40390436 -515.40390436 Force two-norm initial, final = 0.107158 8.59366e-11 Force max component initial, final = 0.0957372 5.43299e-11 Final line search alpha, max atom move = 1 5.43299e-11 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36417 | 0.36417 | 0.36417 | 0.0 | 85.67 Neigh | 0.013871 | 0.013871 | 0.013871 | 0.0 | 3.26 Comm | 0.011887 | 0.011887 | 0.011887 | 0.0 | 2.80 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.09 Other | | 0.03465 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258831 -515.42255 -515.42255 -124.72801 22.444903 -55.454519 -341.17441 -515.42255 0 258900 -515.42292 -515.42292 -3.5590764 -2.6620457 -3.5661183 -4.4490652 -515.42292 0 259000 -515.42293 -515.42293 0.78798291 1.7598694 0.60822469 -0.0041453111 -515.42293 0 259100 -515.42293 -515.42293 -0.30757342 0.33786252 -1.1678299 -0.092752911 -515.42293 0 259200 -515.42293 -515.42293 0.093247024 0.11297167 0.03739475 0.12937465 -515.42293 0 259300 -515.42293 -515.42293 0.0060653968 0.013583639 -0.021574857 0.026187408 -515.42293 0 259400 -515.42293 -515.42293 0.0051511303 0.0083492195 0.005371891 0.0017322805 -515.42293 0 259500 -515.42293 -515.42293 0.00023634534 0.00084482845 -0.00016785184 3.2059409e-05 -515.42293 0 259600 -515.42293 -515.42293 6.9343455e-07 2.7798351e-06 2.3434722e-06 -3.0430036e-06 -515.42293 0 259649 -515.42293 -515.42293 -7.4674648e-09 -1.6493718e-08 -1.2114138e-08 6.2054612e-09 -515.42293 0 Loop time of 0.781705 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.42254543 -515.422930918 -515.422930918 Force two-norm initial, final = 0.28855 2.71784e-11 Force max component initial, final = 0.270167 1.30595e-11 Final line search alpha, max atom move = 1 1.30595e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67757 | 0.67757 | 0.67757 | 0.0 | 86.68 Neigh | 0.016121 | 0.016121 | 0.016121 | 0.0 | 2.06 Comm | 0.021501 | 0.021501 | 0.021501 | 0.0 | 2.75 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.03 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.10 Other | | 0.06554 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 259649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259649 -515.45575 -515.45575 -208.42943 7.0990824 -82.922606 -549.46475 -515.45575 0 259700 -515.45675 -515.45675 -13.343772 -23.70557 -15.823027 -0.50271793 -515.45675 0 259800 -515.45678 -515.45678 -0.6168713 -1.1772442 -0.38022531 -0.2931444 -515.45678 0 259900 -515.45678 -515.45678 -0.56372632 -0.42061522 -1.3469341 0.076370363 -515.45678 0 260000 -515.45678 -515.45678 -0.22657074 -0.27562279 -0.17296012 -0.2311293 -515.45678 0 260100 -515.45678 -515.45678 0.020601471 0.017390994 0.021458537 0.022954882 -515.45678 0 260200 -515.45678 -515.45678 0.0031474678 -0.013476781 0.019564766 0.0033544179 -515.45678 0 260247 -515.45678 -515.45678 -0.0014306743 -0.0044695866 0.00027046882 -9.2905235e-05 -515.45678 0 Loop time of 0.569823 on 1 procs for 598 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 = -515.455746418 -515.45677907 -515.45677907 Force two-norm initial, final = 0.463925 3.55385e-06 Force max component initial, final = 0.435063 3.53839e-06 Final line search alpha, max atom move = 1 3.53839e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48062 | 0.48062 | 0.48062 | 0.0 | 84.35 Neigh | 0.026313 | 0.026313 | 0.026313 | 0.0 | 4.62 Comm | 0.016359 | 0.016359 | 0.016359 | 0.0 | 2.87 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.10 Other | | 0.04584 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260247 -515.50276 -515.50276 -235.46014 103.24741 -105.29432 -704.33352 -515.50276 0 260300 -515.50443 -515.50443 8.464504 -1.8044388 -11.469637 38.667587 -515.50443 0 260400 -515.50451 -515.50451 0.086581522 0.51144047 -0.19040627 -0.06128964 -515.50451 0 260500 -515.50451 -515.50451 -0.49707256 1.8717389 -2.9898671 -0.37308947 -515.50451 0 260600 -515.50451 -515.50451 -0.076624299 1.7798079 -1.304629 -0.7050518 -515.50451 0 260700 -515.50451 -515.50451 -0.096270284 -0.0078156334 -0.56369511 0.28269989 -515.50451 0 260800 -515.50451 -515.50451 -0.00069331759 0.0013583163 -0.00075622484 -0.0026820442 -515.50451 0 260809 -515.50451 -515.50451 0.0062847789 0.035579179 -0.0048538023 -0.011871039 -515.50451 0 Loop time of 0.566097 on 1 procs for 562 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 = -515.502759217 -515.504510152 -515.504510152 Force two-norm initial, final = 0.601023 3.00676e-05 Force max component initial, final = 0.557596 2.816e-05 Final line search alpha, max atom move = 1 2.816e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46557 | 0.46557 | 0.46557 | 0.0 | 82.24 Neigh | 0.037197 | 0.037197 | 0.037197 | 0.0 | 6.57 Comm | 0.016805 | 0.016805 | 0.016805 | 0.0 | 2.97 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.10 Other | | 0.04587 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 260809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260809 -515.56158 -515.56158 -285.98428 126.80503 -137.81843 -846.93942 -515.56158 0 260900 -515.56416 -515.56416 34.804765 29.748343 88.429728 -13.763776 -515.56416 0 261000 -515.56419 -515.56419 2.1682932 4.0294963 0.27125383 2.2041295 -515.56419 0 261100 -515.56419 -515.56419 0.38260643 1.116248 -0.038229085 0.069800406 -515.56419 0 261200 -515.56419 -515.56419 0.30953219 0.57285242 -0.069772492 0.42551664 -515.56419 0 261300 -515.56419 -515.56419 0.037011112 0.023561743 -0.046771 0.13424259 -515.56419 0 261400 -515.56419 -515.56419 0.059781046 0.11110438 0.04854552 0.019693234 -515.56419 0 261500 -515.56419 -515.56419 0.012985703 0.00063977228 0.025631314 0.012686021 -515.56419 0 261600 -515.56419 -515.56419 0.00017034101 0.00016472943 0.00019147824 0.00015481535 -515.56419 0 261700 -515.56419 -515.56419 -3.4792323e-07 -3.350647e-07 -3.0225361e-07 -4.0645138e-07 -515.56419 0 261739 -515.56419 -515.56419 -1.6819193e-08 -9.864847e-09 -2.214946e-08 -1.844327e-08 -515.56419 0 Loop time of 0.920242 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.56157696 -515.564192267 -515.564192267 Force two-norm initial, final = 0.725228 2.71925e-11 Force max component initial, final = 0.670364 1.75279e-11 Final line search alpha, max atom move = 1 1.75279e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77891 | 0.77891 | 0.77891 | 0.0 | 84.64 Neigh | 0.038243 | 0.038243 | 0.038243 | 0.0 | 4.16 Comm | 0.026187 | 0.026187 | 0.026187 | 0.0 | 2.85 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.10 Other | | 0.07582 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 261739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261739 -515.63133 -515.63133 -326.77854 134.88989 -169.49696 -945.72855 -515.63133 0 261800 -515.63458 -515.63458 73.732528 66.584492 84.318609 70.294481 -515.63458 0 261900 -515.63468 -515.63468 6.9363065 -2.3095055 10.83925 12.279175 -515.63468 0 262000 -515.63469 -515.63469 -3.2033082 -6.9804983 -2.9288691 0.29944281 -515.63469 0 262100 -515.63469 -515.63469 0.5793698 0.056497748 1.0209542 0.66065744 -515.63469 0 262200 -515.63469 -515.63469 0.001583986 0.013773839 -0.017075088 0.0080532074 -515.63469 0 262221 -515.63469 -515.63469 -0.0014452773 0.0025063887 -0.0011860864 -0.0056561342 -515.63469 0 Loop time of 0.501947 on 1 procs for 482 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 = -515.631332449 -515.634687899 -515.634687899 Force two-norm initial, final = 0.812388 6.44572e-06 Force max component initial, final = 0.748381 4.47609e-06 Final line search alpha, max atom move = 1 4.47609e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40464 | 0.40464 | 0.40464 | 0.0 | 80.61 Neigh | 0.041694 | 0.041694 | 0.041694 | 0.0 | 8.31 Comm | 0.015362 | 0.015362 | 0.015362 | 0.0 | 3.06 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.11 Other | | 0.03963 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 262221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262221 -515.70728 -515.70728 -298.24485 227.48626 -177.15216 -945.06865 -515.70728 0 262300 -515.71069 -515.71069 -14.735102 -27.631597 22.97029 -39.543998 -515.71069 0 262400 -515.71077 -515.71077 -0.70805681 -0.23070643 -1.3382786 -0.55518537 -515.71077 0 262500 -515.71077 -515.71077 0.38740783 -0.72708345 1.0659533 0.82335368 -515.71077 0 262600 -515.71077 -515.71077 0.001538734 0.014428358 -0.0030301266 -0.0067820291 -515.71077 0 262700 -515.71077 -515.71077 -0.041202368 -0.024209483 -0.046567045 -0.052830575 -515.71077 0 262800 -515.71077 -515.71077 -2.3329708e-06 -0.00015879305 0.00020206919 -5.0275051e-05 -515.71077 0 262900 -515.71077 -515.71077 4.3121322e-08 -2.777638e-07 -9.5291892e-08 5.0241966e-07 -515.71077 0 263000 -515.71077 -515.71077 -4.3984627e-08 -6.11526e-08 -5.4922157e-08 -1.5879125e-08 -515.71077 0 263041 -515.71077 -515.71077 -2.9334547e-08 -1.7797359e-08 -3.4848716e-08 -3.5357565e-08 -515.71077 0 Loop time of 0.793024 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.70727846 -515.710774131 -515.710774131 Force two-norm initial, final = 0.827836 4.30648e-11 Force max component initial, final = 0.747663 2.79744e-11 Final line search alpha, max atom move = 1 2.79744e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66519 | 0.66519 | 0.66519 | 0.0 | 83.88 Neigh | 0.040114 | 0.040114 | 0.040114 | 0.0 | 5.06 Comm | 0.022987 | 0.022987 | 0.022987 | 0.0 | 2.90 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.10 Other | | 0.0638 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263041 -515.78173 -515.78173 -271.43797 278.51088 -178.28638 -914.53842 -515.78173 0 263100 -515.78488 -515.78488 11.425122 -38.246614 76.845607 -4.3236292 -515.78488 0 263200 -515.78507 -515.78507 5.4787029 7.1547662 8.9029817 0.37836077 -515.78507 0 263300 -515.78508 -515.78508 -0.35393107 -1.2883825 0.92082598 -0.69423674 -515.78508 0 263400 -515.78508 -515.78508 0.046901707 -0.1665339 0.35707988 -0.04984086 -515.78508 0 263500 -515.78508 -515.78508 0.032780486 0.043130612 0.030425072 0.024785775 -515.78508 0 263600 -515.78508 -515.78508 0.0030607668 0.0015103896 0.0053206139 0.0023512969 -515.78508 0 263700 -515.78508 -515.78508 0.00065238436 -0.003160655 0.0035891624 0.0015286456 -515.78508 0 263800 -515.78508 -515.78508 5.0289189e-08 3.2996828e-06 -2.0669907e-06 -1.0818245e-06 -515.78508 0 263870 -515.78508 -515.78508 -2.8711028e-08 -1.0327436e-08 -9.6123608e-08 2.0317961e-08 -515.78508 0 Loop time of 0.84173 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 = -515.78173003 -515.785076607 -515.785076607 Force two-norm initial, final = 0.811668 2.02815e-10 Force max component initial, final = 0.723334 7.60137e-11 Final line search alpha, max atom move = 1 7.60137e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70408 | 0.70408 | 0.70408 | 0.0 | 83.65 Neigh | 0.043334 | 0.043334 | 0.043334 | 0.0 | 5.15 Comm | 0.024292 | 0.024292 | 0.024292 | 0.0 | 2.89 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.11 Other | | 0.06894 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 263870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263870 -515.84755 -515.84755 -229.35785 299.04937 -168.42701 -818.69589 -515.84755 0 263900 -515.84971 -515.84971 -35.91894 66.638104 -18.694525 -155.7004 -515.84971 0 264000 -515.85 -515.85 15.136668 17.083425 0.92140844 27.40517 -515.85 0 264100 -515.85001 -515.85001 0.11143076 -0.4176807 0.64559204 0.10638093 -515.85001 0 264200 -515.85001 -515.85001 0.0031468288 0.050660884 -0.064548224 0.023327827 -515.85001 0 264300 -515.85001 -515.85001 -0.00022332242 -0.00048518808 0.00022585497 -0.00041063414 -515.85001 0 264372 -515.85001 -515.85001 -1.1676607e-05 -2.868279e-05 -4.2663888e-06 -2.0806436e-06 -515.85001 0 Loop time of 0.533954 on 1 procs for 502 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 = -515.847548635 -515.850013914 -515.850013914 Force two-norm initial, final = 0.735266 2.93228e-08 Force max component initial, final = 0.647373 2.26717e-08 Final line search alpha, max atom move = 1 2.26717e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42749 | 0.42749 | 0.42749 | 0.0 | 80.06 Neigh | 0.047821 | 0.047821 | 0.047821 | 0.0 | 8.96 Comm | 0.016258 | 0.016258 | 0.016258 | 0.0 | 3.04 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.10 Other | | 0.04178 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264372 -515.8933 -515.8933 -148.48746 285.71997 -140.81238 -590.36997 -515.8933 0 264400 -515.89428 -515.89428 -39.839928 -24.572909 -69.919611 -25.027264 -515.89428 0 264500 -515.89437 -515.89437 -7.4939356 -6.4211821 -10.05356 -6.0070651 -515.89437 0 264600 -515.89437 -515.89437 0.31117702 1.3029834 0.62438646 -0.99383881 -515.89437 0 264700 -515.89437 -515.89437 1.0906609 1.0019015 1.0904871 1.1795941 -515.89437 0 264800 -515.89437 -515.89437 0.22071957 0.20650412 -0.0085768975 0.46423148 -515.89437 0 264900 -515.89437 -515.89437 0.058107629 0.094181424 0.09620479 -0.016063326 -515.89437 0 264987 -515.89437 -515.89437 -0.041788919 -0.050066029 -0.056211799 -0.019088928 -515.89437 0 Loop time of 0.618789 on 1 procs for 615 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.893301491 -515.894373842 -515.894373842 Force two-norm initial, final = 0.549101 6.30956e-05 Force max component initial, final = 0.466735 4.44386e-05 Final line search alpha, max atom move = 1 4.44386e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52986 | 0.52986 | 0.52986 | 0.0 | 85.63 Neigh | 0.018765 | 0.018765 | 0.018765 | 0.0 | 3.03 Comm | 0.017249 | 0.017249 | 0.017249 | 0.0 | 2.79 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.10 Other | | 0.05221 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 264987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264987 -515.90745 -515.90745 -8.9206919 249.31367 -90.001507 -186.07423 -515.90745 0 265000 -515.90751 -515.90751 40.138573 -8.132778 59.072964 69.475532 -515.90751 0 265100 -515.90753 -515.90753 -0.89968912 -0.22919246 -0.20087662 -2.2689983 -515.90753 0 265200 -515.90753 -515.90753 -0.17809133 0.35624148 -0.31365717 -0.57685831 -515.90753 0 265300 -515.90753 -515.90753 -0.14661116 0.05898834 0.04362514 -0.54244695 -515.90753 0 265380 -515.90753 -515.90753 0.0048137265 0.007228792 0.0030717822 0.0041406054 -515.90753 0 Loop time of 0.352368 on 1 procs for 393 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.907452308 -515.907531302 -515.907531302 Force two-norm initial, final = 0.257583 9.30518e-06 Force max component initial, final = 0.197081 5.71353e-06 Final line search alpha, max atom move = 1 5.71353e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30323 | 0.30323 | 0.30323 | 0.0 | 86.06 Neigh | 0.011238 | 0.011238 | 0.011238 | 0.0 | 3.19 Comm | 0.009696 | 0.009696 | 0.009696 | 0.0 | 2.75 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.10 Other | | 0.02778 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 265380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265380 -515.88345 -515.88345 110.88211 127.77819 -116.44273 321.31088 -515.88345 0 265400 -515.88383 -515.88383 -0.16139879 -5.609537 5.0281277 0.097212968 -515.88383 0 265500 -515.88388 -515.88388 5.7179582 6.5890802 9.4010894 1.1637051 -515.88388 0 265600 -515.88388 -515.88388 0.68777093 0.85719307 -0.55107041 1.7571901 -515.88388 0 265700 -515.88388 -515.88388 0.23393432 0.091234274 1.2034748 -0.59290614 -515.88388 0 265800 -515.88388 -515.88388 -0.0065140948 -0.057397089 0.11949825 -0.081643443 -515.88388 0 265900 -515.88388 -515.88388 0.00013233985 0.0018237116 -0.00095838819 -0.00046830392 -515.88388 0 265958 -515.88388 -515.88388 1.0672318e-05 7.2657259e-06 1.046088e-05 1.4290348e-05 -515.88388 0 Loop time of 0.503719 on 1 procs for 578 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 = -515.883454523 -515.883875846 -515.883875846 Force two-norm initial, final = 0.306106 1.67555e-08 Force max component initial, final = 0.253991 1.12959e-08 Final line search alpha, max atom move = 1 1.12959e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43957 | 0.43957 | 0.43957 | 0.0 | 87.27 Neigh | 0.0094628 | 0.0094628 | 0.0094628 | 0.0 | 1.88 Comm | 0.013668 | 0.013668 | 0.013668 | 0.0 | 2.71 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.09 Other | | 0.04045 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265958 -515.82167 -515.82167 268.06553 33.54682 -78.640018 849.2898 -515.82167 0 266000 -515.82397 -515.82397 20.681035 -61.10127 4.2446489 118.89973 -515.82397 0 266100 -515.82404 -515.82404 2.2422876 5.3893568 -0.81751664 2.1550228 -515.82404 0 266200 -515.82405 -515.82405 0.075288894 0.093852697 -0.3705038 0.50251779 -515.82405 0 266283 -515.82405 -515.82405 0.00092669466 0.029025404 -0.029790003 0.0035446831 -515.82405 0 Loop time of 0.29996 on 1 procs for 325 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.821671892 -515.824046147 -515.824046147 Force two-norm initial, final = 0.715474 3.32333e-05 Force max component initial, final = 0.671398 2.3555e-05 Final line search alpha, max atom move = 1 2.3555e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24538 | 0.24538 | 0.24538 | 0.0 | 81.80 Neigh | 0.023131 | 0.023131 | 0.023131 | 0.0 | 7.71 Comm | 0.0088794 | 0.0088794 | 0.0088794 | 0.0 | 2.96 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.09 Other | | 0.02226 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266283 -515.73108 -515.73108 394.54687 -48.465488 -22.731487 1254.8376 -515.73108 0 266300 -515.73556 -515.73556 -43.759805 -142.25619 190.03866 -179.06188 -515.73556 0 266400 -515.73622 -515.73622 -0.3533181 3.4991862 4.6052968 -9.1644372 -515.73622 0 266500 -515.73622 -515.73622 0.072428262 -0.35135972 0.72512036 -0.15647586 -515.73622 0 266600 -515.73622 -515.73622 -0.19582032 0.11796573 -0.17090597 -0.53452073 -515.73622 0 266700 -515.73622 -515.73622 0.17308018 0.35527945 0.1814333 -0.017472222 -515.73622 0 266800 -515.73622 -515.73622 0.0040471694 0.0028833608 0.022177822 -0.012919675 -515.73622 0 266900 -515.73622 -515.73622 -8.8116424e-06 0.0010923916 -0.00018044326 -0.00093838322 -515.73622 0 267000 -515.73622 -515.73622 2.9559481e-06 4.7459354e-07 5.3052158e-06 3.0880348e-06 -515.73622 0 267100 -515.73622 -515.73622 -5.1832887e-08 -5.0776034e-08 -2.2987383e-08 -8.1735244e-08 -515.73622 0 267113 -515.73622 -515.73622 -8.422012e-09 -1.5076658e-08 -2.131758e-08 1.1128201e-08 -515.73622 0 Loop time of 0.746657 on 1 procs for 830 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.731078962 -515.736223137 -515.736223137 Force two-norm initial, final = 1.05236 2.44365e-11 Force max component initial, final = 0.992173 1.68599e-11 Final line search alpha, max atom move = 1 1.68599e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63284 | 0.63284 | 0.63284 | 0.0 | 84.76 Neigh | 0.034003 | 0.034003 | 0.034003 | 0.0 | 4.55 Comm | 0.021012 | 0.021012 | 0.021012 | 0.0 | 2.81 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.09 Other | | 0.05795 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 267113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267113 -515.62445 -515.62445 475.67786 -107.9001 22.250333 1512.6834 -515.62445 0 267200 -515.63179 -515.63179 14.055791 15.351144 12.620459 14.195771 -515.63179 0 267300 -515.63186 -515.63186 -1.5127169 -2.0313768 -1.6412088 -0.8655651 -515.63186 0 267400 -515.63186 -515.63186 0.14134814 -0.20491555 0.29531143 0.33364854 -515.63186 0 267500 -515.63186 -515.63186 0.0080080716 0.15587226 -0.0077954839 -0.12405256 -515.63186 0 267600 -515.63186 -515.63186 0.00013998402 0.0017896365 -0.00028402849 -0.0010856559 -515.63186 0 267700 -515.63186 -515.63186 1.1152574e-05 3.6969982e-05 3.806208e-06 -7.3184692e-06 -515.63186 0 267800 -515.63186 -515.63186 7.2540157e-08 7.2203928e-07 -1.219648e-07 -3.8245401e-07 -515.63186 0 267852 -515.63186 -515.63186 -1.6735817e-08 -8.665972e-09 -3.0516942e-08 -1.1024536e-08 -515.63186 0 Loop time of 0.682419 on 1 procs for 739 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 = -515.624451086 -515.631857415 -515.631857415 Force two-norm initial, final = 1.27048 2.72179e-11 Force max component initial, final = 1.19637 2.41435e-11 Final line search alpha, max atom move = 1 2.41435e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57358 | 0.57358 | 0.57358 | 0.0 | 84.05 Neigh | 0.036009 | 0.036009 | 0.036009 | 0.0 | 5.28 Comm | 0.019319 | 0.019319 | 0.019319 | 0.0 | 2.83 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.09 Other | | 0.05275 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 267852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267852 -515.51373 -515.51373 525.31016 -129.35697 59.167511 1646.1199 -515.51373 0 267900 -515.52193 -515.52193 -16.472704 -9.7633194 -29.740663 -9.9141299 -515.52193 0 268000 -515.5223 -515.5223 -0.17932363 -6.1098535 6.7329305 -1.1610479 -515.5223 0 268100 -515.5223 -515.5223 2.6343911 -0.7332163 4.7525796 3.8838099 -515.5223 0 268200 -515.5223 -515.5223 0.19753016 -0.26412513 -0.32970334 1.186419 -515.5223 0 268300 -515.5223 -515.5223 0.11429062 0.50126048 0.24222017 -0.40060879 -515.5223 0 268400 -515.5223 -515.5223 0.0046459941 -0.005440418 0.0062701889 0.013108211 -515.5223 0 268431 -515.5223 -515.5223 -0.0046434797 -0.0042504526 -0.0010064972 -0.0086734892 -515.5223 0 Loop time of 0.569558 on 1 procs for 579 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 = -515.51372676 -515.522304474 -515.522304474 Force two-norm initial, final = 1.38209 7.73422e-06 Force max component initial, final = 1.30236 6.86137e-06 Final line search alpha, max atom move = 1 6.86137e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46717 | 0.46717 | 0.46717 | 0.0 | 82.02 Neigh | 0.041118 | 0.041118 | 0.041118 | 0.0 | 7.22 Comm | 0.016745 | 0.016745 | 0.016745 | 0.0 | 2.94 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.09 Other | | 0.0439 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 268431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268431 -515.40826 -515.40826 546.33582 -112.71694 87.08823 1664.6362 -515.40826 0 268500 -515.41667 -515.41667 -19.624884 -25.874141 -63.994721 30.994209 -515.41667 0 268600 -515.41688 -515.41688 0.44137211 0.95372829 1.6779689 -1.3075809 -515.41688 0 268700 -515.41688 -515.41688 -1.5380964 0.15072128 -2.324719 -2.4402915 -515.41688 0 268800 -515.41688 -515.41688 0.76926227 0.5410128 0.55297964 1.2137944 -515.41688 0 268900 -515.41688 -515.41688 -0.08095379 -0.14796828 -0.014949583 -0.079943503 -515.41688 0 269000 -515.41688 -515.41688 -0.11412423 -0.070937189 -0.13758877 -0.13384671 -515.41688 0 269068 -515.41688 -515.41688 -0.0064898054 -0.012562587 -0.0040039197 -0.0029029092 -515.41688 0 Loop time of 0.575553 on 1 procs for 637 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 = -515.40826227 -515.416883154 -515.416883154 Force two-norm initial, final = 1.39507 1.60536e-05 Force max component initial, final = 1.31754 9.94881e-06 Final line search alpha, max atom move = 1 9.94881e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48228 | 0.48228 | 0.48228 | 0.0 | 83.79 Neigh | 0.032143 | 0.032143 | 0.032143 | 0.0 | 5.58 Comm | 0.016532 | 0.016532 | 0.016532 | 0.0 | 2.87 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.10 Other | | 0.04393 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 269068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269068 -515.31447 -515.31447 511.15168 -87.145382 88.617847 1531.9826 -515.31447 0 269100 -515.32105 -515.32105 155.20579 311.28435 171.8701 -17.537071 -515.32105 0 269200 -515.32156 -515.32156 9.5972131 -0.64605823 18.85766 10.580037 -515.32156 0 269300 -515.32156 -515.32156 -1.5375742 -4.4294489 1.506575 -1.6898488 -515.32156 0 269400 -515.32157 -515.32157 -0.097362298 0.32108762 -0.89847105 0.28529654 -515.32157 0 269500 -515.32157 -515.32157 -0.090526582 -0.056850729 -0.21776251 0.0030334884 -515.32157 0 269600 -515.32157 -515.32157 -0.00089303536 -0.00056300259 -0.00097380466 -0.0011422988 -515.32157 0 Loop time of 0.550544 on 1 procs for 532 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 = -515.314466909 -515.321565268 -515.321565268 Force two-norm initial, final = 1.28426 3.15667e-06 Force max component initial, final = 1.21308 9.04452e-07 Final line search alpha, max atom move = 1 9.04452e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45344 | 0.45344 | 0.45344 | 0.0 | 82.36 Neigh | 0.035645 | 0.035645 | 0.035645 | 0.0 | 6.47 Comm | 0.016403 | 0.016403 | 0.016403 | 0.0 | 2.98 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.09 Other | | 0.04443 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 269600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269600 -515.23188 -515.23188 378.4362 -183.14475 18.795327 1299.658 -515.23188 0 269700 -515.23709 -515.23709 5.7690934 18.529961 5.4639298 -6.6866106 -515.23709 0 269800 -515.23711 -515.23711 0.34172499 0.81392677 -0.020104039 0.23135223 -515.23711 0 269900 -515.23711 -515.23711 0.39805119 0.085606363 0.63337047 0.47517673 -515.23711 0 270000 -515.23711 -515.23711 -0.024078963 -0.086653046 0.017980186 -0.0035640281 -515.23711 0 270100 -515.23711 -515.23711 -0.021568271 -0.038760735 -0.0062160149 -0.019728062 -515.23711 0 270200 -515.23711 -515.23711 -0.00047519433 0.00018423501 -0.00070637707 -0.00090344092 -515.23711 0 270300 -515.23711 -515.23711 -8.7729827e-06 -7.0290121e-06 -5.5397593e-06 -1.3750177e-05 -515.23711 0 270400 -515.23711 -515.23711 6.6935556e-08 4.7866718e-07 -2.3202906e-07 -4.5831453e-08 -515.23711 0 270478 -515.23711 -515.23711 9.5018033e-09 1.1700411e-08 5.664879e-09 1.114012e-08 -515.23711 0 Loop time of 0.926282 on 1 procs for 878 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.231878005 -515.237112083 -515.237112083 Force two-norm initial, final = 1.09706 2.9275e-11 Force max component initial, final = 1.02951 9.27207e-12 Final line search alpha, max atom move = 1 9.27207e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78336 | 0.78336 | 0.78336 | 0.0 | 84.57 Neigh | 0.035883 | 0.035883 | 0.035883 | 0.0 | 3.87 Comm | 0.026563 | 0.026563 | 0.026563 | 0.0 | 2.87 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.10 Other | | 0.07944 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270478 -515.16179 -515.16179 309.41809 -155.06563 -17.495639 1100.8155 -515.16179 0 270500 -515.16517 -515.16517 160.35791 261.51658 261.2522 -41.695047 -515.16517 0 270600 -515.16554 -515.16554 1.8924787 -4.3168971 5.4945892 4.4997441 -515.16554 0 270700 -515.16554 -515.16554 1.6816939 4.0365858 1.0955279 -0.087031867 -515.16554 0 270800 -515.16554 -515.16554 1.0024752 0.67596027 2.5535222 -0.2220568 -515.16554 0 270900 -515.16555 -515.16555 -0.09888477 -0.31638571 0.14651088 -0.12677948 -515.16555 0 271000 -515.16555 -515.16555 -0.24736244 0.28494678 -0.72691654 -0.30011757 -515.16555 0 271100 -515.16555 -515.16555 -0.010029308 -0.02042086 0.0067095661 -0.016376631 -515.16555 0 271167 -515.16555 -515.16555 0.0067032024 -0.0083508755 0.021911357 0.0065491252 -515.16555 0 Loop time of 0.691726 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 = -515.16179416 -515.165545484 -515.165545484 Force two-norm initial, final = 0.928719 1.99269e-05 Force max component initial, final = 0.872265 1.73667e-05 Final line search alpha, max atom move = 1 1.73667e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57761 | 0.57761 | 0.57761 | 0.0 | 83.50 Neigh | 0.036225 | 0.036225 | 0.036225 | 0.0 | 5.24 Comm | 0.020242 | 0.020242 | 0.020242 | 0.0 | 2.93 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.10 Other | | 0.05682 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271167 -515.10585 -515.10585 267.73887 -85.215919 -12.901442 901.33398 -515.10585 0 271200 -515.10823 -515.10823 -1.2350973 -2.1150973 22.516481 -24.106676 -515.10823 0 271300 -515.10837 -515.10837 -2.967208 -2.481252 2.3443376 -8.7647098 -515.10837 0 271400 -515.10837 -515.10837 -0.45191851 -0.59556642 -0.87355208 0.11336298 -515.10837 0 271500 -515.10837 -515.10837 -0.26518054 -0.75418592 -0.23133871 0.189983 -515.10837 0 271600 -515.10837 -515.10837 0.28921296 0.30633039 0.12504871 0.43625978 -515.10837 0 271700 -515.10837 -515.10837 0.0017893144 -0.0011209373 0.0060921305 0.00039675009 -515.10837 0 271800 -515.10837 -515.10837 0.0010435881 0.0029385664 -0.00067823082 0.00087042856 -515.10837 0 271889 -515.10837 -515.10837 -1.1901857e-06 -7.8653119e-06 -1.0489648e-05 1.4784403e-05 -515.10837 0 Loop time of 0.656298 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 = -515.105848383 -515.108370703 -515.108370703 Force two-norm initial, final = 0.756377 1.4388e-07 Force max component initial, final = 0.714386 2.55341e-08 Final line search alpha, max atom move = 1 2.55341e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55782 | 0.55782 | 0.55782 | 0.0 | 84.99 Neigh | 0.028539 | 0.028539 | 0.028539 | 0.0 | 4.35 Comm | 0.018457 | 0.018457 | 0.018457 | 0.0 | 2.81 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.10 Other | | 0.05071 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271889 -515.06489 -515.06489 225.96124 -3.6360473 -10.130012 691.64979 -515.06489 0 271900 -515.06608 -515.06608 -13.676976 -19.235722 80.873252 -102.66846 -515.06608 0 272000 -515.06638 -515.06638 -2.2856735 -0.31302426 -0.65913948 -5.8848567 -515.06638 0 272100 -515.06638 -515.06638 -0.21530039 0.19355949 -1.0556793 0.2162186 -515.06638 0 272200 -515.06638 -515.06638 -0.58770537 -0.3183461 -1.2954716 -0.14929844 -515.06638 0 272300 -515.06638 -515.06638 0.0014003355 0.012034956 -0.020906439 0.013072489 -515.06638 0 272358 -515.06638 -515.06638 0.0099203934 0.01483557 0.0062785213 0.0086470884 -515.06638 0 Loop time of 0.425185 on 1 procs for 469 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 = -515.064885046 -515.066382308 -515.066382308 Force two-norm initial, final = 0.577891 1.4539e-05 Force max component initial, final = 0.548318 1.17634e-05 Final line search alpha, max atom move = 1 1.17634e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35689 | 0.35689 | 0.35689 | 0.0 | 83.94 Neigh | 0.023423 | 0.023423 | 0.023423 | 0.0 | 5.51 Comm | 0.01212 | 0.01212 | 0.01212 | 0.0 | 2.85 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.10 Other | | 0.03225 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 272358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272358 -515.03941 -515.03941 175.50538 63.040992 -8.5747875 472.04994 -515.03941 0 272400 -515.04009 -515.04009 -15.182166 -3.3021175 -35.69389 -6.5504905 -515.04009 0 272500 -515.04011 -515.04011 -0.7763789 -4.8885847 1.5697312 0.98971677 -515.04011 0 272600 -515.04011 -515.04011 2.250102 3.0656027 0.60305118 3.0816522 -515.04011 0 272700 -515.04011 -515.04011 -0.81413555 0.42288735 -0.22965738 -2.6356366 -515.04011 0 272800 -515.04011 -515.04011 -0.048658132 -0.13542338 -0.22409106 0.21354005 -515.04011 0 272844 -515.04011 -515.04011 -0.003573339 0.0040043986 -0.023348224 0.008623808 -515.04011 0 Loop time of 0.447205 on 1 procs for 486 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.039410554 -515.040113361 -515.040113361 Force two-norm initial, final = 0.397488 2.61046e-05 Force max component initial, final = 0.374297 1.85162e-05 Final line search alpha, max atom move = 1 1.85162e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.386 | 0.386 | 0.386 | 0.0 | 86.31 Neigh | 0.012445 | 0.012445 | 0.012445 | 0.0 | 2.78 Comm | 0.01219 | 0.01219 | 0.01219 | 0.0 | 2.73 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.09 Other | | 0.03605 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 272844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272844 -515.02749 -515.02749 50.87882 -40.176682 -10.413007 203.22615 -515.02749 0 272900 -515.02762 -515.02762 6.842278 7.7824771 6.5946009 6.1497559 -515.02762 0 273000 -515.02763 -515.02763 0.63389482 0.074987764 1.4718184 0.35487831 -515.02763 0 273100 -515.02763 -515.02763 -0.692203 -0.051763751 -0.91986614 -1.1049791 -515.02763 0 273200 -515.02763 -515.02763 0.096706244 0.48781604 -1.9531784 1.7554811 -515.02763 0 273300 -515.02763 -515.02763 0.036113904 0.03905197 0.0035684156 0.065721327 -515.02763 0 273392 -515.02763 -515.02763 -2.9448834e-05 -4.3043876e-05 -0.00034681003 0.00030150741 -515.02763 0 Loop time of 0.4842 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 = -515.027489826 -515.027625521 -515.027625521 Force two-norm initial, final = 0.173229 4.2096e-07 Force max component initial, final = 0.161164 2.75045e-07 Final line search alpha, max atom move = 1 2.75045e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41935 | 0.41935 | 0.41935 | 0.0 | 86.61 Neigh | 0.01274 | 0.01274 | 0.01274 | 0.0 | 2.63 Comm | 0.013285 | 0.013285 | 0.013285 | 0.0 | 2.74 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.11 Other | | 0.03822 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 273392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273392 -515.02778 -515.02778 -4.1535278 9.9765498 -10.757161 -11.679972 -515.02778 0 273400 -515.02778 -515.02778 -0.41127273 -1.5366282 1.8037254 -1.5009154 -515.02778 0 273500 -515.02778 -515.02778 -0.014037516 -0.015761097 -0.018725599 -0.0076258507 -515.02778 0 273580 -515.02778 -515.02778 -0.017723051 -0.005132553 -0.02095987 -0.027076731 -515.02778 0 Loop time of 0.158612 on 1 procs for 188 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 = -515.02777645 -515.027776756 -515.027776756 Force two-norm initial, final = 0.0149994 2.82794e-05 Force max component initial, final = 0.00926301 2.14737e-05 Final line search alpha, max atom move = 1 2.14737e-05 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1407 | 0.1407 | 0.1407 | 0.0 | 88.71 Neigh | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.48 Comm | 0.0042624 | 0.0042624 | 0.0042624 | 0.0 | 2.69 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.09 Other | | 0.0127 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 273580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273580 -515.04043 -515.04043 -57.60353 59.431231 -10.924968 -221.31685 -515.04043 0 273600 -515.04057 -515.04057 15.471025 15.589322 16.310327 14.513425 -515.04057 0 273700 -515.04059 -515.04059 -0.1143035 -0.11287374 -0.046600121 -0.18343664 -515.04059 0 273800 -515.04059 -515.04059 -0.022059988 -0.0333528 -0.012230194 -0.02059697 -515.04059 0 273889 -515.04059 -515.04059 0.041558403 0.12987118 -0.038043803 0.032847828 -515.04059 0 Loop time of 0.27865 on 1 procs for 309 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 = -515.040430655 -515.040588407 -515.040588407 Force two-norm initial, final = 0.190635 0.000112543 Force max component initial, final = 0.175519 0.000102988 Final line search alpha, max atom move = 1 0.000102988 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23789 | 0.23789 | 0.23789 | 0.0 | 85.37 Neigh | 0.010322 | 0.010322 | 0.010322 | 0.0 | 3.70 Comm | 0.0078821 | 0.0078821 | 0.0078821 | 0.0 | 2.83 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.10 Other | | 0.02223 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 273889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273889 -515.06666 -515.06666 -176.91809 -46.02967 -11.718345 -473.00625 -515.06666 0 273900 -515.06725 -515.06725 -24.584789 1.8516701 -75.750804 0.14476603 -515.06725 0 274000 -515.0674 -515.0674 -0.06036657 -0.56770517 -0.24916706 0.63577253 -515.0674 0 274100 -515.0674 -515.0674 -0.56944011 -0.55502432 -0.53348891 -0.6198071 -515.0674 0 274200 -515.0674 -515.0674 -0.50919237 -0.035794198 -0.69223072 -0.79955218 -515.0674 0 274300 -515.0674 -515.0674 0.0079686292 0.0072918246 0.0078788615 0.0087352014 -515.0674 0 274365 -515.0674 -515.0674 -0.025766044 0.015182772 -0.029519506 -0.062961397 -515.0674 0 Loop time of 0.489049 on 1 procs for 476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.066663333 -515.067401885 -515.067401885 Force two-norm initial, final = 0.396382 5.66741e-05 Force max component initial, final = 0.375105 4.99295e-05 Final line search alpha, max atom move = 1 4.99295e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41519 | 0.41519 | 0.41519 | 0.0 | 84.90 Neigh | 0.017362 | 0.017362 | 0.017362 | 0.0 | 3.55 Comm | 0.014003 | 0.014003 | 0.014003 | 0.0 | 2.86 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.10 Other | | 0.0419 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274365 -515.10853 -515.10853 -219.27259 17.538942 -8.8701033 -666.48661 -515.10853 0 274400 -515.10989 -515.10989 -19.232672 19.414743 -36.389641 -40.723116 -515.10989 0 274500 -515.11003 -515.11003 2.1906835 2.2733727 2.2552752 2.0434028 -515.11003 0 274600 -515.11003 -515.11003 0.58921598 2.1973674 1.511054 -1.9407734 -515.11003 0 274700 -515.11003 -515.11003 0.14754194 -0.0085087947 0.18510002 0.2660346 -515.11003 0 274749 -515.11003 -515.11003 -0.0098611018 -0.0039293977 -0.0016875232 -0.023966384 -515.11003 0 Loop time of 0.449029 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 = -515.108530427 -515.110032308 -515.110032308 Force two-norm initial, final = 0.556779 2.17441e-05 Force max component initial, final = 0.52846 1.90034e-05 Final line search alpha, max atom move = 1 1.90034e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35792 | 0.35792 | 0.35792 | 0.0 | 79.71 Neigh | 0.038774 | 0.038774 | 0.038774 | 0.0 | 8.64 Comm | 0.014145 | 0.014145 | 0.014145 | 0.0 | 3.15 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.09 Other | | 0.03768 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 274749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274749 -515.16548 -515.16548 -250.36803 95.173163 -4.2731438 -842.00411 -515.16548 0 274800 -515.16784 -515.16784 -32.482654 -45.027786 -1.0165552 -51.403621 -515.16784 0 274900 -515.16794 -515.16794 0.23453367 0.39685805 -4.0366362 4.3433792 -515.16794 0 275000 -515.16794 -515.16794 -0.15710656 -1.1900994 0.58421325 0.13456647 -515.16794 0 275100 -515.16794 -515.16794 -0.27436098 -0.26822706 -0.33309893 -0.22175694 -515.16794 0 275200 -515.16794 -515.16794 0.019507613 0.026290484 -0.0095477194 0.041780073 -515.16794 0 275205 -515.16794 -515.16794 -0.0050071629 -0.0040745345 -0.0062176266 -0.0047293277 -515.16794 0 Loop time of 0.495232 on 1 procs for 456 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 = -515.165476659 -515.167937054 -515.167937054 Force two-norm initial, final = 0.707846 2.83939e-05 Force max component initial, final = 0.667499 7.19539e-06 Final line search alpha, max atom move = 1 7.19539e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40399 | 0.40399 | 0.40399 | 0.0 | 81.58 Neigh | 0.03408 | 0.03408 | 0.03408 | 0.0 | 6.88 Comm | 0.01478 | 0.01478 | 0.01478 | 0.0 | 2.98 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.10 Other | | 0.0418 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 275205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275205 -515.23675 -515.23675 -279.0769 161.45559 2.360702 -1001.047 -515.23675 0 275300 -515.24031 -515.24031 36.31033 56.241077 44.162701 8.5272116 -515.24031 0 275400 -515.24032 -515.24032 -0.89658534 -0.45907753 -1.4617041 -0.76897438 -515.24032 0 275500 -515.24032 -515.24032 0.28770476 0.30043818 0.23802732 0.32464879 -515.24032 0 275600 -515.24032 -515.24032 -0.40271475 -0.42629775 -0.51097735 -0.27086915 -515.24032 0 275700 -515.24032 -515.24032 -0.00091720496 -0.0014791997 -0.0010257579 -0.00024665731 -515.24032 0 275728 -515.24032 -515.24032 -0.00011071329 3.1661456e-05 -0.00027311449 -9.0686838e-05 -515.24032 0 Loop time of 0.638401 on 1 procs for 523 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.236745078 -515.240319828 -515.240319828 Force two-norm initial, final = 0.847294 4.23605e-07 Force max component initial, final = 0.793398 2.16406e-07 Final line search alpha, max atom move = 1 2.16406e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54557 | 0.54557 | 0.54557 | 0.0 | 85.46 Neigh | 0.026729 | 0.026729 | 0.026729 | 0.0 | 4.19 Comm | 0.016577 | 0.016577 | 0.016577 | 0.0 | 2.60 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.09 Other | | 0.04888 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 275728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275728 -515.32067 -515.32067 -349.20582 171.18274 -53.585154 -1165.215 -515.32067 0 275800 -515.32553 -515.32553 3.3646251 16.895019 -12.432109 5.630965 -515.32553 0 275900 -515.32561 -515.32561 0.96199897 0.74819961 -0.020402881 2.1582002 -515.32561 0 276000 -515.32561 -515.32561 -0.78701633 -0.70357225 0.95324577 -2.6107225 -515.32561 0 276100 -515.32561 -515.32561 -1.4180665 -1.7976975 -0.72832875 -1.7281732 -515.32561 0 276173 -515.32561 -515.32561 -0.032546228 0.10131496 -0.11114581 -0.087807834 -515.32561 0 Loop time of 0.763717 on 1 procs for 445 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.320673683 -515.325609565 -515.325609565 Force two-norm initial, final = 0.986096 0.000144504 Force max component initial, final = 0.92327 8.80425e-05 Final line search alpha, max atom move = 1 8.80425e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61989 | 0.61989 | 0.61989 | 0.0 | 81.17 Neigh | 0.059508 | 0.059508 | 0.059508 | 0.0 | 7.79 Comm | 0.014156 | 0.014156 | 0.014156 | 0.0 | 1.85 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.06 Other | | 0.06963 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 276173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276173 -515.41545 -515.41545 -442.76478 94.284341 -92.785278 -1329.7934 -515.41545 0 276200 -515.42129 -515.42129 -294.02096 -302.42799 -444.02532 -135.60958 -515.42129 0 276300 -515.42184 -515.42184 -0.62706717 -2.9159278 -0.13162637 1.1663527 -515.42184 0 276400 -515.42185 -515.42185 -0.16442265 0.11915753 -0.56509643 -0.047329041 -515.42185 0 276500 -515.42185 -515.42185 -0.16339998 0.023040744 -0.73033196 0.21709127 -515.42185 0 276600 -515.42185 -515.42185 0.11168504 0.16581028 0.18391468 -0.014669827 -515.42185 0 276672 -515.42185 -515.42185 0.014601017 0.0180507 0.0064810615 0.019271291 -515.42185 0 Loop time of 1.00389 on 1 procs for 499 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.41544712 -515.421847376 -515.421847376 Force two-norm initial, final = 1.1182 2.17028e-05 Force max component initial, final = 1.05335 1.52661e-05 Final line search alpha, max atom move = 1 1.52661e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7942 | 0.7942 | 0.7942 | 0.0 | 79.11 Neigh | 0.061475 | 0.061475 | 0.061475 | 0.0 | 6.12 Comm | 0.034447 | 0.034447 | 0.034447 | 0.0 | 3.43 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.05 Other | | 0.1132 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 276672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276672 -515.51974 -515.51974 -512.07625 68.658778 -87.902565 -1516.985 -515.51974 0 276700 -515.527 -515.527 -41.470362 -21.382897 14.900349 -117.92854 -515.527 0 276800 -515.52763 -515.52763 -7.4318409 -43.094578 -2.696536 23.495591 -515.52763 0 276900 -515.52765 -515.52765 2.9536057 -3.0733192 2.8574554 9.076681 -515.52765 0 277000 -515.52765 -515.52765 0.57733582 -2.5153282 -0.30901951 4.5563551 -515.52765 0 277100 -515.52765 -515.52765 0.18192302 0.21936006 0.10934379 0.2170652 -515.52765 0 277200 -515.52765 -515.52765 0.019339308 0.030016098 0.031619814 -0.0036179874 -515.52765 0 277275 -515.52765 -515.52765 2.7860401e-05 3.4034934e-05 4.12869e-05 8.2593695e-06 -515.52765 0 Loop time of 1.32853 on 1 procs for 603 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.519739361 -515.527651221 -515.527651221 Force two-norm initial, final = 1.26629 1.42658e-07 Force max component initial, final = 1.20118 3.65723e-08 Final line search alpha, max atom move = 1 3.65723e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0612 | 1.0612 | 1.0612 | 0.0 | 79.88 Neigh | 0.15936 | 0.15936 | 0.15936 | 0.0 | 12.00 Comm | 0.021371 | 0.021371 | 0.021371 | 0.0 | 1.61 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.05 Other | | 0.08581 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 162 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 : 277275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277275 -515.63054 -515.63054 -580.89081 37.200852 -64.9179 -1714.9554 -515.63054 0 277300 -515.63855 -515.63855 -45.558637 -152.88653 42.499506 -26.288891 -515.63855 0 277400 -515.63952 -515.63952 23.395637 12.823432 28.541067 28.822413 -515.63952 0 277500 -515.63953 -515.63953 -3.0934597 0.42424726 -4.7859731 -4.9186533 -515.63953 0 277600 -515.63953 -515.63953 -0.11080305 -0.69135266 -0.085906869 0.44485039 -515.63953 0 277700 -515.63953 -515.63953 -0.0012626688 -0.00093363588 -0.0015823426 -0.0012720279 -515.63953 0 277800 -515.63953 -515.63953 -1.4047548e-05 -4.4612262e-06 -2.3540891e-05 -1.4140527e-05 -515.63953 0 277900 -515.63953 -515.63953 -1.1591998e-08 -7.5595372e-09 -1.810254e-08 -9.1139155e-09 -515.63953 0 277951 -515.63953 -515.63953 2.0447214e-09 2.151263e-09 7.2459839e-10 3.2583027e-09 -515.63953 0 Loop time of 1.31922 on 1 procs for 676 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.630544522 -515.639526471 -515.639526471 Force two-norm initial, final = 1.41862 7.05647e-12 Force max component initial, final = 1.35736 2.57924e-12 Final line search alpha, max atom move = 1 2.57924e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0421 | 1.0421 | 1.0421 | 0.0 | 78.99 Neigh | 0.048048 | 0.048048 | 0.048048 | 0.0 | 3.64 Comm | 0.047027 | 0.047027 | 0.047027 | 0.0 | 3.56 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.016095 | 0.016095 | 0.016095 | 0.0 | 1.22 Other | | 0.1658 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 277951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277951 -515.74001 -515.74001 -530.15383 31.686255 -28.761524 -1593.3862 -515.74001 0 278000 -515.74719 -515.74719 -180.21102 -341.40337 35.611022 -234.84072 -515.74719 0 278100 -515.74774 -515.74774 8.2172434 15.3675 0.44419835 8.8400319 -515.74774 0 278200 -515.74776 -515.74776 -0.055120779 -0.23480784 -0.061286624 0.13073213 -515.74776 0 278300 -515.74776 -515.74776 -1.243616 -1.5159262 -1.2015137 -1.0134082 -515.74776 0 278400 -515.74776 -515.74776 0.0011145208 0.0033674849 0.0019818675 -0.0020057898 -515.74776 0 278464 -515.74776 -515.74776 0.0010381894 0.0015331515 0.00063649336 0.00094492319 -515.74776 0 Loop time of 1.00081 on 1 procs for 513 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.74001015 -515.747760361 -515.747760361 Force two-norm initial, final = 1.31865 1.53893e-06 Force max component initial, final = 1.26059 1.21228e-06 Final line search alpha, max atom move = 1 1.21228e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82365 | 0.82365 | 0.82365 | 0.0 | 82.30 Neigh | 0.053295 | 0.053295 | 0.053295 | 0.0 | 5.33 Comm | 0.064102 | 0.064102 | 0.064102 | 0.0 | 6.41 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.05 Other | | 0.05919 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 89 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278464 -515.83474 -515.83474 -435.34674 -3.0918018 20.902453 -1323.8509 -515.83474 0 278500 -515.83981 -515.83981 -14.898992 -2.2460606 1.1142601 -43.565174 -515.83981 0 278600 -515.84008 -515.84008 -10.62622 -7.1277144 -2.915529 -21.835417 -515.84008 0 278700 -515.84009 -515.84009 -0.44469564 -0.29338735 -0.69812256 -0.34257701 -515.84009 0 278800 -515.84009 -515.84009 -0.17749085 -0.11326177 -0.21216404 -0.20704673 -515.84009 0 278900 -515.84009 -515.84009 -0.01314034 -0.0051711466 -0.040144749 0.0058948763 -515.84009 0 278961 -515.84009 -515.84009 0.0022863677 0.017265944 -0.00091419263 -0.0094926484 -515.84009 0 Loop time of 0.996122 on 1 procs for 497 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.834739508 -515.840088578 -515.840088578 Force two-norm initial, final = 1.09665 1.72933e-05 Force max component initial, final = 1.04695 1.36487e-05 Final line search alpha, max atom move = 1 1.36487e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80276 | 0.80276 | 0.80276 | 0.0 | 80.59 Neigh | 0.069854 | 0.069854 | 0.069854 | 0.0 | 7.01 Comm | 0.0153 | 0.0153 | 0.0153 | 0.0 | 1.54 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.05 Other | | 0.1076 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278961 -515.90169 -515.90169 -302.27 -67.148159 83.04847 -922.71032 -515.90169 0 279000 -515.90415 -515.90415 86.340905 -3.7740119 147.03899 115.75774 -515.90415 0 279100 -515.90424 -515.90424 3.1929387 -4.8271649 3.7531261 10.652855 -515.90424 0 279200 -515.90424 -515.90424 -3.7054018 -2.4946694 -4.0678481 -4.5536878 -515.90424 0 279300 -515.90424 -515.90424 0.038285176 -0.14576595 1.5363178 -1.2756963 -515.90424 0 279400 -515.90424 -515.90424 -0.012159905 0.057922782 -0.18296921 0.088566714 -515.90424 0 279493 -515.90424 -515.90424 -0.023943408 -0.010369273 -0.044582349 -0.016878602 -515.90424 0 Loop time of 1.09787 on 1 procs for 532 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.901688799 -515.9042423 -515.9042423 Force two-norm initial, final = 0.769089 3.95712e-05 Force max component initial, final = 0.729495 3.52382e-05 Final line search alpha, max atom move = 1 3.52382e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88887 | 0.88887 | 0.88887 | 0.0 | 80.96 Neigh | 0.066503 | 0.066503 | 0.066503 | 0.0 | 6.06 Comm | 0.032803 | 0.032803 | 0.032803 | 0.0 | 2.99 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.05 Other | | 0.109 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279493 -515.93089 -515.93089 -159.52499 -165.9531 119.58617 -432.20803 -515.93089 0 279500 -515.93125 -515.93125 119.00956 78.530889 136.28685 142.21093 -515.93125 0 279600 -515.93142 -515.93142 1.5060108 6.3488309 -0.4468126 -1.383986 -515.93142 0 279700 -515.93142 -515.93142 -2.3863651 -2.2464602 -3.6900524 -1.2225828 -515.93142 0 279800 -515.93142 -515.93142 -0.038815424 -0.051562052 -0.027687876 -0.037196346 -515.93142 0 279803 -515.93142 -515.93142 -0.14020314 -0.10217369 -0.1519776 -0.16645813 -515.93142 0 Loop time of 0.689659 on 1 procs for 310 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.930889391 -515.931423815 -515.931423815 Force two-norm initial, final = 0.39202 0.000196571 Force max component initial, final = 0.341636 0.00013158 Final line search alpha, max atom move = 1 0.00013158 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54037 | 0.54037 | 0.54037 | 0.0 | 78.35 Neigh | 0.11079 | 0.11079 | 0.11079 | 0.0 | 16.06 Comm | 0.011588 | 0.011588 | 0.011588 | 0.0 | 1.68 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.01 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.04 Other | | 0.02654 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 279803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279803 -515.92052 -515.92052 -38.113796 -295.42278 108.26555 72.815845 -515.92052 0 279900 -515.92057 -515.92057 0.028612454 0.78696576 -1.0836591 0.38253068 -515.92057 0 279998 -515.92057 -515.92057 0.011267811 -0.015238651 0.034805865 0.014236219 -515.92057 0 Loop time of 0.381881 on 1 procs for 195 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.920522765 -515.920568505 -515.920568505 Force two-norm initial, final = 0.256641 3.28112e-05 Force max component initial, final = 0.233491 2.75066e-05 Final line search alpha, max atom move = 1 2.75066e-05 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3142 | 0.3142 | 0.3142 | 0.0 | 82.28 Neigh | 0.0058701 | 0.0058701 | 0.0058701 | 0.0 | 1.54 Comm | 0.0052249 | 0.0052249 | 0.0052249 | 0.0 | 1.37 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.06 Other | | 0.05634 | | | 14.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 279998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279998 -515.8755 -515.8755 135.71904 -333.53323 173.01124 567.67911 -515.8755 0 280000 -515.8756 -515.8756 57.519826 130.43144 79.63658 -37.508548 -515.8756 0 280100 -515.87655 -515.87655 -2.2782809 -0.45664326 8.6076381 -14.985838 -515.87655 0 280200 -515.87655 -515.87655 -0.68652181 -0.64832905 -0.88328407 -0.5279523 -515.87655 0 280300 -515.87655 -515.87655 -0.79699624 -0.54669448 -0.70985079 -1.1344434 -515.87655 0 280344 -515.87655 -515.87655 0.046196439 0.039453523 0.10159573 -0.0024599359 -515.87655 0 Loop time of 0.68883 on 1 procs for 346 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.87550155 -515.87655034 -515.87655034 Force two-norm initial, final = 0.55988 8.71864e-05 Force max component initial, final = 0.448665 8.02958e-05 Final line search alpha, max atom move = 1 8.02958e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58074 | 0.58074 | 0.58074 | 0.0 | 84.31 Neigh | 0.052013 | 0.052013 | 0.052013 | 0.0 | 7.55 Comm | 0.010368 | 0.010368 | 0.010368 | 0.0 | 1.51 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.05 Other | | 0.04527 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 280344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280344 -515.80627 -515.80627 272.56206 -340.06194 213.08308 944.66504 -515.80627 0 280400 -515.80887 -515.80887 15.633076 12.353181 29.459919 5.0861273 -515.80887 0 280500 -515.80896 -515.80896 -7.0820424 -12.85562 -4.7939388 -3.5965685 -515.80896 0 280600 -515.80896 -515.80896 0.20724325 0.94697292 1.165135 -1.4903781 -515.80896 0 280700 -515.80896 -515.80896 -0.0041191678 0.038714171 -0.016024183 -0.035047491 -515.80896 0 280777 -515.80896 -515.80896 3.7361587e-05 -0.00047860242 0.0004149404 0.00017574679 -515.80896 0 Loop time of 0.866947 on 1 procs for 433 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.806269883 -515.80896038 -515.80896038 Force two-norm initial, final = 0.849138 1.29224e-06 Force max component initial, final = 0.746683 3.78443e-07 Final line search alpha, max atom move = 1 3.78443e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69714 | 0.69714 | 0.69714 | 0.0 | 80.41 Neigh | 0.048662 | 0.048662 | 0.048662 | 0.0 | 5.61 Comm | 0.036813 | 0.036813 | 0.036813 | 0.0 | 4.25 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.0086265 | 0.0086265 | 0.0086265 | 0.0 | 1.00 Other | | 0.0756 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280777 -515.74601 -515.74601 367.43414 87.019828 43.520104 971.7625 -515.74601 0 280800 -515.74844 -515.74844 -36.364292 -11.898901 -2.446374 -94.747601 -515.74844 0 280900 -515.74863 -515.74863 -2.9045445 -10.230019 -4.3270218 5.843407 -515.74863 0 281000 -515.74863 -515.74863 1.5127993 -1.0000858 2.5494367 2.989047 -515.74863 0 281100 -515.74863 -515.74863 -2.0676898 -3.3529126 -2.1878297 -0.662327 -515.74863 0 281200 -515.74863 -515.74863 -0.059904686 0.50355764 -0.087475006 -0.59579669 -515.74863 0 281300 -515.74863 -515.74863 0.0065528365 0.00050982437 0.00410307 0.015045615 -515.74863 0 281317 -515.74863 -515.74863 -0.00084230874 -0.00028063073 -0.00024871967 -0.0019975758 -515.74863 0 Loop time of 1.14448 on 1 procs for 540 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.746008978 -515.74863289 -515.74863289 Force two-norm initial, final = 0.810003 2.94244e-06 Force max component initial, final = 0.768237 1.57912e-06 Final line search alpha, max atom move = 1 1.57912e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98711 | 0.98711 | 0.98711 | 0.0 | 86.25 Neigh | 0.077927 | 0.077927 | 0.077927 | 0.0 | 6.81 Comm | 0.017233 | 0.017233 | 0.017233 | 0.0 | 1.51 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.05 Other | | 0.06151 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 281317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281317 -515.65802 -515.65802 406.07367 -278.4567 203.62265 1293.0551 -515.65802 0 281400 -515.66277 -515.66277 -9.8552012 -7.3377186 -17.586334 -4.6415512 -515.66277 0 281500 -515.66279 -515.66279 1.5776751 2.8129746 0.3576448 1.562406 -515.66279 0 281600 -515.66279 -515.66279 -0.59339517 -0.49608999 0.34018677 -1.6242823 -515.66279 0 281700 -515.66279 -515.66279 0.12104254 0.090056529 0.024945748 0.24812535 -515.66279 0 281800 -515.66279 -515.66279 -0.28553594 0.10441176 -0.42015423 -0.54086535 -515.66279 0 281900 -515.66279 -515.66279 -0.11075408 -0.27461275 -0.09856718 0.040917695 -515.66279 0 282000 -515.66279 -515.66279 -0.014299196 -0.012928279 -0.010977874 -0.018991435 -515.66279 0 282100 -515.66279 -515.66279 8.7864944e-05 0.00041659162 -0.00026940546 0.00011640867 -515.66279 0 282200 -515.66279 -515.66279 8.7118633e-05 0.00010141578 8.5070955e-05 7.4869168e-05 -515.66279 0 282300 -515.66279 -515.66279 1.1885496e-06 1.3285957e-06 6.4902128e-07 1.5880318e-06 -515.66279 0 282382 -515.66279 -515.66279 -7.1231728e-09 -7.6038156e-09 -8.258269e-09 -5.5074339e-09 -515.66279 0 Loop time of 1.99646 on 1 procs for 1065 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.658015059 -515.662788052 -515.662788052 Force two-norm initial, final = 1.1099 1.38592e-11 Force max component initial, final = 1.02248 6.53154e-12 Final line search alpha, max atom move = 1 6.53154e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7196 | 1.7196 | 1.7196 | 0.0 | 86.13 Neigh | 0.065076 | 0.065076 | 0.065076 | 0.0 | 3.26 Comm | 0.078327 | 0.078327 | 0.078327 | 0.0 | 3.92 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.05 Other | | 0.1322 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 282382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282382 -515.57327 -515.57327 443.09333 -212.05545 197.77125 1343.5642 -515.57327 0 282400 -515.57764 -515.57764 -42.007136 -31.254765 155.70615 -250.47279 -515.57764 0 282500 -515.57828 -515.57828 -17.621835 1.090045 -29.311413 -24.644139 -515.57828 0 282600 -515.5783 -515.5783 0.215369 -0.012871112 0.099669487 0.55930863 -515.5783 0 282700 -515.5783 -515.5783 -0.16619453 -0.0046779822 -0.3531705 -0.14073511 -515.5783 0 282800 -515.5783 -515.5783 0.11854119 0.178869 0.06014534 0.11660923 -515.5783 0 282900 -515.5783 -515.5783 0.0015991672 0.001906046 -0.00075342062 0.0036448762 -515.5783 0 282960 -515.5783 -515.5783 0.0010131229 -0.00023921653 0.0030904768 0.00018810841 -515.5783 0 Loop time of 1.19343 on 1 procs for 578 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.573273049 -515.578296224 -515.578296224 Force two-norm initial, final = 1.13938 2.4712e-06 Force max component initial, final = 1.0627 2.44508e-06 Final line search alpha, max atom move = 1 2.44508e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99718 | 0.99718 | 0.99718 | 0.0 | 83.56 Neigh | 0.081949 | 0.081949 | 0.081949 | 0.0 | 6.87 Comm | 0.033816 | 0.033816 | 0.033816 | 0.0 | 2.83 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.05 Other | | 0.07974 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 282960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282960 -515.498 -515.498 455.02683 -115.61424 187.42091 1293.2738 -515.498 0 283000 -515.50236 -515.50236 18.940419 19.306992 12.205075 25.309191 -515.50236 0 283100 -515.50256 -515.50256 4.2916862 5.1270245 10.427188 -2.6791544 -515.50256 0 283200 -515.50256 -515.50256 1.395406 2.2390792 2.0066441 -0.059505284 -515.50256 0 283300 -515.50256 -515.50256 -0.051652704 -0.19584376 -0.068002564 0.10888821 -515.50256 0 283385 -515.50256 -515.50256 -0.0030494445 0.0013188537 -0.0016429648 -0.0088242224 -515.50256 0 Loop time of 0.933245 on 1 procs for 425 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.498000261 -515.502563632 -515.502563632 Force two-norm initial, final = 1.08638 7.19346e-06 Force max component initial, final = 1.02323 6.98131e-06 Final line search alpha, max atom move = 1 6.98131e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76402 | 0.76402 | 0.76402 | 0.0 | 81.87 Neigh | 0.055602 | 0.055602 | 0.055602 | 0.0 | 5.96 Comm | 0.026308 | 0.026308 | 0.026308 | 0.0 | 2.82 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.05 Other | | 0.08677 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283385 -515.43591 -515.43591 371.47131 -155.25786 143.9679 1125.7039 -515.43591 0 283400 -515.43872 -515.43872 6.4165626 -73.838022 22.326375 70.761335 -515.43872 0 283500 -515.43928 -515.43928 -0.83265344 -0.96451808 3.6253326 -5.1587748 -515.43928 0 283600 -515.43928 -515.43928 -0.50815833 -0.80219934 -0.66707049 -0.055205178 -515.43928 0 283700 -515.43928 -515.43928 -0.081120092 -0.16583503 -0.11354383 0.036018585 -515.43928 0 283800 -515.43928 -515.43928 0.011929208 0.014541086 0.010818357 0.010428182 -515.43928 0 283900 -515.43928 -515.43928 2.2132924e-07 -7.3196378e-07 9.9938517e-07 3.9656633e-07 -515.43928 0 283904 -515.43928 -515.43928 1.1396135e-06 -2.7054955e-06 -6.6948288e-07 6.7938189e-06 -515.43928 0 Loop time of 1.09053 on 1 procs for 519 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.435913926 -515.439280527 -515.439280527 Force two-norm initial, final = 0.946107 7.92955e-09 Force max component initial, final = 0.890937 5.37659e-09 Final line search alpha, max atom move = 1 5.37659e-09 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89066 | 0.89066 | 0.89066 | 0.0 | 81.67 Neigh | 0.061601 | 0.061601 | 0.061601 | 0.0 | 5.65 Comm | 0.047299 | 0.047299 | 0.047299 | 0.0 | 4.34 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.05 Other | | 0.09026 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 283904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283904 -515.38716 -515.38716 331.94642 -78.674179 120.79808 953.71536 -515.38716 0 284000 -515.3895 -515.3895 -13.272863 -3.4260676 -4.5238217 -31.868699 -515.3895 0 284100 -515.38951 -515.38951 -0.15359958 -0.14034098 -0.27316184 -0.047295915 -515.38951 0 284200 -515.38951 -515.38951 0.13506939 0.092355746 0.1030867 0.20976572 -515.38951 0 284300 -515.38951 -515.38951 8.0095883e-05 -0.0020857142 -0.0014604088 0.0037864106 -515.38951 0 284400 -515.38951 -515.38951 -3.4125048e-07 -3.5456516e-07 -3.5945405e-07 -3.0973224e-07 -515.38951 0 284441 -515.38951 -515.38951 -3.760965e-09 -3.0307302e-09 -1.7649614e-09 -6.4872035e-09 -515.38951 0 Loop time of 1.14946 on 1 procs for 537 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.387164824 -515.389511902 -515.389511902 Force two-norm initial, final = 0.794796 1.43938e-11 Force max component initial, final = 0.755017 5.13543e-12 Final line search alpha, max atom move = 1 5.13543e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96209 | 0.96209 | 0.96209 | 0.0 | 83.70 Neigh | 0.053538 | 0.053538 | 0.053538 | 0.0 | 4.66 Comm | 0.017501 | 0.017501 | 0.017501 | 0.0 | 1.52 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.05 Other | | 0.1156 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 284441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284441 -515.3537 -515.3537 287.49344 23.847114 91.486662 747.14655 -515.3537 0 284500 -515.35508 -515.35508 9.3093026 10.298537 10.288957 7.3404139 -515.35508 0 284600 -515.35513 -515.35513 0.037688628 0.18821409 0.14690292 -0.22205113 -515.35513 0 284700 -515.35513 -515.35513 0.17173714 1.0506082 0.17889612 -0.71429293 -515.35513 0 284800 -515.35513 -515.35513 0.028123925 0.13674073 -0.015758497 -0.036610457 -515.35513 0 284808 -515.35513 -515.35513 0.017935273 0.006100569 -0.010115364 0.057820614 -515.35513 0 Loop time of 0.788617 on 1 procs for 367 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.353695681 -515.355130394 -515.355130394 Force two-norm initial, final = 0.618837 4.72163e-05 Force max component initial, final = 0.591627 4.57847e-05 Final line search alpha, max atom move = 1 4.57847e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60271 | 0.60271 | 0.60271 | 0.0 | 76.43 Neigh | 0.060189 | 0.060189 | 0.060189 | 0.0 | 7.63 Comm | 0.012149 | 0.012149 | 0.012149 | 0.0 | 1.54 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.05 Other | | 0.1131 | | | 14.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 284808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284808 -515.33563 -515.33563 129.46674 -4.8438244 35.619197 357.62485 -515.33563 0 284900 -515.33601 -515.33601 0.69333856 23.519094 2.3476566 -23.786735 -515.33601 0 285000 -515.33601 -515.33601 -0.20690438 -1.0353644 0.11951828 0.29513297 -515.33601 0 285100 -515.33601 -515.33601 -0.55957054 -0.098875545 -0.71386478 -0.86597129 -515.33601 0 285200 -515.33601 -515.33601 -0.0016393569 -0.022103663 0.019611565 -0.0024259728 -515.33601 0 285283 -515.33601 -515.33601 -0.00033872955 -0.00059857986 -0.00033289552 -8.4713262e-05 -515.33601 0 Loop time of 0.988084 on 1 procs for 475 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.3356263 -515.336010654 -515.336010654 Force two-norm initial, final = 0.298711 1.11162e-06 Force max component initial, final = 0.283245 4.74133e-07 Final line search alpha, max atom move = 1 4.74133e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81327 | 0.81327 | 0.81327 | 0.0 | 82.31 Neigh | 0.045433 | 0.045433 | 0.045433 | 0.0 | 4.60 Comm | 0.054828 | 0.054828 | 0.054828 | 0.0 | 5.55 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.05 Other | | 0.07397 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 285283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285283 -515.32967 -515.32967 20.852964 -20.149352 -0.84650975 83.554755 -515.32967 0 285300 -515.3297 -515.3297 -2.3178077 -21.704799 2.0401357 12.711241 -515.3297 0 285400 -515.3297 -515.3297 -0.064181258 -0.06970924 -0.087465656 -0.03536888 -515.3297 0 285500 -515.3297 -515.3297 -0.12206289 -0.27900714 -0.17740731 0.090225777 -515.3297 0 285600 -515.3297 -515.3297 -0.031561865 -0.024033306 0.0018976641 -0.072549955 -515.3297 0 285700 -515.3297 -515.3297 1.2923704e-05 -8.4222128e-05 -7.1849702e-05 0.00019484294 -515.3297 0 285800 -515.3297 -515.3297 2.5298557e-09 -1.2336335e-08 5.7728099e-09 1.4153093e-08 -515.3297 0 285863 -515.3297 -515.3297 8.7665933e-09 -3.9408377e-10 6.6691878e-09 2.0024676e-08 -515.3297 0 Loop time of 1.13811 on 1 procs for 580 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.329673173 -515.329700333 -515.329700333 Force two-norm initial, final = 0.0726443 2.58322e-11 Force max component initial, final = 0.0661833 1.58613e-11 Final line search alpha, max atom move = 1 1.58613e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99734 | 0.99734 | 0.99734 | 0.0 | 87.63 Neigh | 0.033233 | 0.033233 | 0.033233 | 0.0 | 2.92 Comm | 0.019327 | 0.019327 | 0.019327 | 0.0 | 1.70 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.06 Other | | 0.08746 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 285863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285863 -515.33608 -515.33608 -37.058327 39.333988 -25.596743 -124.91223 -515.33608 0 285900 -515.33612 -515.33612 -24.20113 -23.417627 -25.752809 -23.432953 -515.33612 0 286000 -515.33613 -515.33613 1.3918588 1.7331074 0.89437887 1.54809 -515.33613 0 286100 -515.33613 -515.33613 0.04111034 0.040822893 0.063926664 0.018581462 -515.33613 0 286118 -515.33613 -515.33613 0.01881272 0.068222049 -0.013466925 0.0016830349 -515.33613 0 Loop time of 0.549951 on 1 procs for 255 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.336078667 -515.336125937 -515.336125937 Force two-norm initial, final = 0.110143 7.99078e-05 Force max component initial, final = 0.0989441 5.40368e-05 Final line search alpha, max atom move = 1 5.40368e-05 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44234 | 0.44234 | 0.44234 | 0.0 | 80.43 Neigh | 0.039002 | 0.039002 | 0.039002 | 0.0 | 7.09 Comm | 0.020244 | 0.020244 | 0.020244 | 0.0 | 3.68 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.05 Other | | 0.04802 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 286118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286118 -515.35513 -515.35513 -128.48361 16.523971 -52.149774 -349.82501 -515.35513 0 286200 -515.35553 -515.35553 1.6427043 1.8308259 -2.9567701 6.054057 -515.35553 0 286300 -515.35554 -515.35554 -0.018528292 -0.04190423 -0.0055720095 -0.0081086361 -515.35554 0 286357 -515.35554 -515.35554 0.0028650498 -0.0090968024 0.0078486317 0.00984332 -515.35554 0 Loop time of 0.477527 on 1 procs for 239 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.355134288 -515.355535473 -515.355535473 Force two-norm initial, final = 0.295017 1.99331e-05 Force max component initial, final = 0.277091 7.7968e-06 Final line search alpha, max atom move = 1 7.7968e-06 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42212 | 0.42212 | 0.42212 | 0.0 | 88.40 Neigh | 0.028682 | 0.028682 | 0.028682 | 0.0 | 6.01 Comm | 0.0069387 | 0.0069387 | 0.0069387 | 0.0 | 1.45 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.01 Modify | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.05 Other | | 0.01951 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 286357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286357 -515.38889 -515.38889 -212.63706 0.9642426 -76.817387 -562.05803 -515.38889 0 286400 -515.38991 -515.38991 -17.978129 -10.73253 -71.467232 28.265373 -515.38991 0 286500 -515.38996 -515.38996 -2.0549193 0.53428065 4.333357 -11.032396 -515.38996 0 286600 -515.38996 -515.38996 0.23154076 0.55016832 -0.023406312 0.16786028 -515.38996 0 286700 -515.38997 -515.38997 0.061840707 0.01076595 0.069846694 0.10490948 -515.38997 0 286800 -515.38997 -515.38997 0.0146435 0.025850931 0.017238848 0.00084072062 -515.38997 0 286824 -515.38997 -515.38997 0.017274827 0.038609321 0.020931457 -0.0077162961 -515.38997 0 Loop time of 1.00267 on 1 procs for 467 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.388894152 -515.389965033 -515.389965033 Force two-norm initial, final = 0.473535 3.54217e-05 Force max component initial, final = 0.445153 3.05736e-05 Final line search alpha, max atom move = 1 3.05736e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84277 | 0.84277 | 0.84277 | 0.0 | 84.05 Neigh | 0.051234 | 0.051234 | 0.051234 | 0.0 | 5.11 Comm | 0.030746 | 0.030746 | 0.030746 | 0.0 | 3.07 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.05 Other | | 0.07732 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 286824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286824 -515.43683 -515.43683 -242.76035 93.353841 -97.512429 -724.12246 -515.43683 0 286900 -515.43863 -515.43863 -6.0826463 -11.803286 -7.3395711 0.89491779 -515.43863 0 287000 -515.43866 -515.43866 2.950178 -0.40078679 6.6318772 2.6194436 -515.43866 0 287100 -515.43866 -515.43866 -1.0518875 -0.30590311 -1.4575678 -1.3921914 -515.43866 0 287200 -515.43866 -515.43866 -0.0067526967 -0.017233962 -0.0083044116 0.0052802836 -515.43866 0 287300 -515.43866 -515.43866 -0.0014404379 -0.0027177216 -0.0027959038 0.0011923118 -515.43866 0 287364 -515.43866 -515.43866 -0.00078553218 -0.0015677144 -0.0018215798 0.0010326977 -515.43866 0 Loop time of 1.0901 on 1 procs for 540 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.436827984 -515.438657244 -515.438657244 Force two-norm initial, final = 0.61522 2.39771e-06 Force max component initial, final = 0.573413 1.44219e-06 Final line search alpha, max atom move = 1 1.44219e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86231 | 0.86231 | 0.86231 | 0.0 | 79.10 Neigh | 0.049236 | 0.049236 | 0.049236 | 0.0 | 4.52 Comm | 0.044816 | 0.044816 | 0.044816 | 0.0 | 4.11 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.05 Other | | 0.1331 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287364 -515.49703 -515.49703 -270.12607 167.23206 -117.85667 -859.75358 -515.49703 0 287400 -515.49949 -515.49949 3.8601557 -14.751398 -12.167952 38.499817 -515.49949 0 287500 -515.4997 -515.4997 -0.23652186 -0.56658872 -2.4033804 2.2604035 -515.4997 0 287600 -515.4997 -515.4997 -1.8446108 -3.1744946 -2.0604146 -0.29892332 -515.4997 0 287700 -515.4997 -515.4997 -0.068107449 0.0034913829 -0.24253591 0.034722179 -515.4997 0 287800 -515.4997 -515.4997 0.01469229 0.046714096 -0.0041658816 0.0015286566 -515.4997 0 287834 -515.4997 -515.4997 0.0024738243 0.0014479879 0.0036070048 0.0023664801 -515.4997 0 Loop time of 0.958062 on 1 procs for 470 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.497029676 -515.499702231 -515.499702231 Force two-norm initial, final = 0.738336 6.06052e-06 Force max component initial, final = 0.680681 2.85513e-06 Final line search alpha, max atom move = 1 2.85513e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75919 | 0.75919 | 0.75919 | 0.0 | 79.24 Neigh | 0.045181 | 0.045181 | 0.045181 | 0.0 | 4.72 Comm | 0.030382 | 0.030382 | 0.030382 | 0.0 | 3.17 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.05 Other | | 0.1228 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 287834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287834 -515.56846 -515.56846 -348.44106 108.91601 -161.07522 -993.16395 -515.56846 0 287900 -515.57203 -515.57203 31.291505 -21.514314 -59.852809 175.24164 -515.57203 0 288000 -515.57211 -515.57211 10.704062 6.3197357 7.3811802 18.411271 -515.57211 0 288100 -515.57211 -515.57211 -1.397634 -1.2105766 0.57286948 -3.5551949 -515.57211 0 288200 -515.57212 -515.57212 0.087812313 -0.16051583 0.18527733 0.23867544 -515.57212 0 288290 -515.57212 -515.57212 0.024970095 -0.082372312 0.0021085074 0.15517409 -515.57212 0 Loop time of 1.05317 on 1 procs for 456 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.568461449 -515.57211506 -515.57211506 Force two-norm initial, final = 0.847353 0.000140213 Force max component initial, final = 0.786125 0.000122832 Final line search alpha, max atom move = 1 0.000122832 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85743 | 0.85743 | 0.85743 | 0.0 | 81.41 Neigh | 0.11166 | 0.11166 | 0.11166 | 0.0 | 10.60 Comm | 0.016086 | 0.016086 | 0.016086 | 0.0 | 1.53 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.05 Other | | 0.0674 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 94 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288290 -515.64816 -515.64816 -326.9133 200.82867 -167.10301 -1014.4656 -515.64816 0 288300 -515.65126 -515.65126 60.632545 431.0491 -156.46679 -92.684672 -515.65126 0 288400 -515.6521 -515.6521 4.4747084 5.9318931 -19.396779 26.889011 -515.6521 0 288500 -515.65212 -515.65212 0.46113006 0.55195843 2.1807151 -1.3492833 -515.65212 0 288600 -515.65212 -515.65212 0.81379352 0.16064643 1.1198685 1.1608656 -515.65212 0 288700 -515.65212 -515.65212 0.077173011 -0.043036289 0.079277453 0.19527787 -515.65212 0 288800 -515.65212 -515.65212 -0.04764172 0.047964618 -0.086193322 -0.10469646 -515.65212 0 288900 -515.65212 -515.65212 -0.062747598 -0.080144576 -0.039391959 -0.06870626 -515.65212 0 288919 -515.65212 -515.65212 0.018545264 -0.0074661684 0.024107101 0.038994858 -515.65212 0 Loop time of 1.31954 on 1 procs for 629 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.648163914 -515.652123915 -515.652123915 Force two-norm initial, final = 0.877916 6.15693e-05 Force max component initial, final = 0.802762 3.08597e-05 Final line search alpha, max atom move = 1 3.08597e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0771 | 1.0771 | 1.0771 | 0.0 | 81.63 Neigh | 0.10875 | 0.10875 | 0.10875 | 0.0 | 8.24 Comm | 0.0198 | 0.0198 | 0.0198 | 0.0 | 1.50 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.05 Other | | 0.113 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 105 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 : 288919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288919 -515.72899 -515.72899 -300.39735 257.73258 -166.91101 -992.01361 -515.72899 0 289000 -515.73284 -515.73284 -22.538758 -27.310583 -8.6234836 -31.682206 -515.73284 0 289100 -515.73295 -515.73295 -5.8922559 -0.7619791 -5.6378949 -11.276894 -515.73295 0 289200 -515.73295 -515.73295 -2.0825871 1.1020347 -0.13100552 -7.2187906 -515.73295 0 289300 -515.73295 -515.73295 -0.32741782 0.71349998 0.60390133 -2.2996548 -515.73295 0 289400 -515.73295 -515.73295 0.0078725585 -0.026019231 -0.02911848 0.078755386 -515.73295 0 289500 -515.73295 -515.73295 0.0047635482 0.0045825879 0.0045919789 0.0051160779 -515.73295 0 289600 -515.73295 -515.73295 3.1049777e-06 -8.328986e-06 -7.3120487e-06 2.4955968e-05 -515.73295 0 289624 -515.73295 -515.73295 -8.9487135e-08 2.1088868e-07 -5.332595e-07 5.3909423e-08 -515.73295 0 Loop time of 1.4662 on 1 procs for 705 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.728989405 -515.732951088 -515.732951088 Force two-norm initial, final = 0.868735 1.93125e-08 Force max component initial, final = 0.784788 4.00263e-09 Final line search alpha, max atom move = 1 4.00263e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.151 | 1.151 | 1.151 | 0.0 | 78.50 Neigh | 0.13432 | 0.13432 | 0.13432 | 0.0 | 9.16 Comm | 0.077057 | 0.077057 | 0.077057 | 0.0 | 5.26 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.05 Other | | 0.103 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 289624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289624 -515.8044 -515.8044 -291.31385 265.64514 -159.24053 -980.34615 -515.8044 0 289700 -515.80766 -515.80766 -39.553001 -12.011446 -20.864731 -85.782825 -515.80766 0 289800 -515.80774 -515.80774 -4.1585325 -8.5220855 -6.1735162 2.2200044 -515.80774 0 289900 -515.80774 -515.80774 -0.51171251 3.0921665 -5.977365 1.350061 -515.80774 0 290000 -515.80774 -515.80774 -0.17102765 0.29251398 -0.099548959 -0.70604797 -515.80774 0 290100 -515.80774 -515.80774 0.036750877 0.089287227 -0.098002281 0.11896768 -515.80774 0 290200 -515.80774 -515.80774 0.0048775799 0.0040998894 0.0049884286 0.0055444217 -515.80774 0 290300 -515.80774 -515.80774 1.4000587e-05 2.287067e-05 2.7945401e-05 -8.8143096e-06 -515.80774 0 290400 -515.80774 -515.80774 1.6878859e-09 3.1654168e-08 -1.9762786e-08 -6.8277242e-09 -515.80774 0 290420 -515.80774 -515.80774 3.8562923e-08 -1.8872497e-08 8.0840369e-08 5.3720898e-08 -515.80774 0 Loop time of 1.70384 on 1 procs for 796 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.80439535 -515.807742447 -515.807742447 Force two-norm initial, final = 0.852335 8.16275e-11 Force max component initial, final = 0.775351 6.39251e-11 Final line search alpha, max atom move = 1 6.39251e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4706 | 1.4706 | 1.4706 | 0.0 | 86.31 Neigh | 0.072027 | 0.072027 | 0.072027 | 0.0 | 4.23 Comm | 0.041895 | 0.041895 | 0.041895 | 0.0 | 2.46 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.05 Other | | 0.1183 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 111 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 : 290420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290420 -515.86355 -515.86355 -220.27568 257.2308 -134.4611 -783.59674 -515.86355 0 290500 -515.86535 -515.86535 31.142019 12.059286 59.836532 21.530238 -515.86535 0 290600 -515.86543 -515.86543 2.0319996 1.5621377 2.5995051 1.9343558 -515.86543 0 290700 -515.86544 -515.86544 -0.71150662 -0.14983112 -1.2011356 -0.78355309 -515.86544 0 290800 -515.86544 -515.86544 0.0023980304 -0.01867938 0.025938254 -6.4783061e-05 -515.86544 0 290900 -515.86544 -515.86544 -0.00075754857 0.0012379858 0.0038213385 -0.0073319701 -515.86544 0 290926 -515.86544 -515.86544 -0.00068961025 -0.00084683625 -0.00083318977 -0.00038880474 -515.86544 0 Loop time of 1.0856 on 1 procs for 506 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.863551383 -515.865436224 -515.865436224 Force two-norm initial, final = 0.687585 1.24261e-06 Force max component initial, final = 0.619595 6.69369e-07 Final line search alpha, max atom move = 1 6.69369e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88689 | 0.88689 | 0.88689 | 0.0 | 81.70 Neigh | 0.12278 | 0.12278 | 0.12278 | 0.0 | 11.31 Comm | 0.016791 | 0.016791 | 0.016791 | 0.0 | 1.55 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.05 Other | | 0.0585 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 116 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290926 -515.89394 -515.89394 -119.93987 187.55803 -125.81843 -421.55922 -515.89394 0 291000 -515.8944 -515.8944 31.316168 38.352513 24.760035 30.835956 -515.8944 0 291100 -515.89441 -515.89441 1.9015104 0.26395415 2.1659186 3.2746584 -515.89441 0 291200 -515.89441 -515.89441 0.4392734 0.70910133 0.43830813 0.17041074 -515.89441 0 291300 -515.89441 -515.89441 0.084585517 0.23717682 0.043611171 -0.027031443 -515.89441 0 291400 -515.89441 -515.89441 7.3975671e-05 -0.00063668761 -0.0015996047 0.0024582193 -515.89441 0 291500 -515.89441 -515.89441 -2.0161994e-06 -6.4598838e-05 8.3117251e-06 5.0238515e-05 -515.89441 0 291600 -515.89441 -515.89441 8.6080037e-07 2.1189152e-06 -1.3230531e-07 5.9579126e-07 -515.89441 0 291648 -515.89441 -515.89441 4.3256853e-09 1.6192352e-08 1.6660042e-11 -3.231956e-09 -515.89441 0 Loop time of 1.42614 on 1 procs for 722 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.89394344 -515.894407782 -515.894407782 Force two-norm initial, final = 0.388664 1.60321e-11 Force max component initial, final = 0.333276 1.27987e-11 Final line search alpha, max atom move = 1 1.27987e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2016 | 1.2016 | 1.2016 | 0.0 | 84.26 Neigh | 0.060001 | 0.060001 | 0.060001 | 0.0 | 4.21 Comm | 0.04817 | 0.04817 | 0.04817 | 0.0 | 3.38 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.06 Other | | 0.1154 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 291648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291648 -515.88632 -515.88632 21.030735 88.090202 -110.58413 85.586133 -515.88632 0 291700 -515.88638 -515.88638 -0.90551227 -0.65255849 -1.6508497 -0.4131286 -515.88638 0 291800 -515.88638 -515.88638 -0.012583004 -0.015365465 -0.0037755388 -0.018608007 -515.88638 0 291900 -515.88638 -515.88638 0.00027113411 -0.0073000145 0.034724758 -0.026611341 -515.88638 0 292000 -515.88638 -515.88638 6.6807085e-05 0.00083948869 -0.00050402964 -0.0001350378 -515.88638 0 292078 -515.88638 -515.88638 1.4638602e-05 4.8421509e-05 -1.5954371e-05 1.1448669e-05 -515.88638 0 Loop time of 0.832292 on 1 procs for 430 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.886323477 -515.886380409 -515.886380409 Force two-norm initial, final = 0.136638 4.14842e-08 Force max component initial, final = 0.0874185 3.82771e-08 Final line search alpha, max atom move = 1 3.82771e-08 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76572 | 0.76572 | 0.76572 | 0.0 | 92.00 Neigh | 0.0023072 | 0.0023072 | 0.0023072 | 0.0 | 0.28 Comm | 0.011261 | 0.011261 | 0.011261 | 0.0 | 1.35 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.06 Other | | 0.05246 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292078 -515.83939 -515.83939 198.27099 11.187626 -48.265127 631.89048 -515.83939 0 292100 -515.84061 -515.84061 -161.71212 -143.29811 -165.59413 -176.2441 -515.84061 0 292200 -515.84074 -515.84074 -0.62596313 -2.173187 -0.030912336 0.32620998 -515.84074 0 292300 -515.84074 -515.84074 0.93917805 0.69086925 1.0702475 1.0564174 -515.84074 0 292400 -515.84075 -515.84075 0.61994989 0.71383692 0.74486043 0.40115231 -515.84075 0 292500 -515.84075 -515.84075 0.020938154 -0.19232439 -0.0058141149 0.26095297 -515.84075 0 292600 -515.84075 -515.84075 -0.040194145 0.042317364 -0.17076216 0.0078623655 -515.84075 0 292612 -515.84075 -515.84075 0.019623256 0.03565415 0.054768847 -0.031553229 -515.84075 0 Loop time of 1.09167 on 1 procs for 534 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.839390514 -515.840745064 -515.840745064 Force two-norm initial, final = 0.532468 6.35025e-05 Force max component initial, final = 0.499527 4.33027e-05 Final line search alpha, max atom move = 1 4.33027e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92746 | 0.92746 | 0.92746 | 0.0 | 84.96 Neigh | 0.074471 | 0.074471 | 0.074471 | 0.0 | 6.82 Comm | 0.015756 | 0.015756 | 0.015756 | 0.0 | 1.44 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.05 Other | | 0.0733 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 292612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292612 -515.76024 -515.76024 354.6165 -62.843585 13.130211 1113.5629 -515.76024 0 292700 -515.76407 -515.76407 -15.505367 -2.8146781 -13.839258 -29.862165 -515.76407 0 292800 -515.76409 -515.76409 0.93534903 3.049933 0.11781809 -0.36170399 -515.76409 0 292900 -515.76409 -515.76409 0.17460131 0.15263908 0.12192437 0.24924047 -515.76409 0 293000 -515.76409 -515.76409 9.7200911e-05 -0.00063146034 -0.00013604529 0.0010591084 -515.76409 0 293029 -515.76409 -515.76409 -0.0010755454 -0.0028848195 -0.0033414216 0.0029996048 -515.76409 0 Loop time of 0.860656 on 1 procs for 417 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.760242533 -515.764088766 -515.764088766 Force two-norm initial, final = 0.932275 4.2347e-06 Force max component initial, final = 0.880416 2.6424e-06 Final line search alpha, max atom move = 1 2.6424e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75408 | 0.75408 | 0.75408 | 0.0 | 87.62 Neigh | 0.028678 | 0.028678 | 0.028678 | 0.0 | 3.33 Comm | 0.013024 | 0.013024 | 0.013024 | 0.0 | 1.51 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.05 Other | | 0.06439 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 293029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293029 -515.66095 -515.66095 452.3934 -122.18888 56.908222 1422.4609 -515.66095 0 293100 -515.66718 -515.66718 31.53382 -6.063474 63.177082 37.487852 -515.66718 0 293200 -515.66725 -515.66725 0.051201639 -0.0074793709 0.6849075 -0.52382322 -515.66725 0 293300 -515.66725 -515.66725 0.88809166 1.0225987 0.51526793 1.1264084 -515.66725 0 293400 -515.66725 -515.66725 -0.11862234 -0.2889773 -0.22156844 0.15467873 -515.66725 0 293500 -515.66725 -515.66725 0.6620946 0.85529924 0.45821066 0.6727739 -515.66725 0 293591 -515.66725 -515.66725 0.0056478728 0.0097137101 0.007828284 -0.00059837571 -515.66725 0 Loop time of 1.14779 on 1 procs for 562 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.660947474 -515.667248032 -515.667248032 Force two-norm initial, final = 1.19382 1.06221e-05 Force max component initial, final = 1.1249 7.68538e-06 Final line search alpha, max atom move = 1 7.68538e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89466 | 0.89466 | 0.89466 | 0.0 | 77.95 Neigh | 0.080866 | 0.080866 | 0.080866 | 0.0 | 7.05 Comm | 0.04434 | 0.04434 | 0.04434 | 0.0 | 3.86 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.05 Other | | 0.1272 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 293591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293591 -515.55405 -515.55405 509.24942 -147.28141 88.5337 1586.496 -515.55405 0 293600 -515.56016 -515.56016 -122.41265 -262.4865 191.29086 -296.04229 -515.56016 0 293700 -515.56179 -515.56179 53.33933 56.27775 19.513755 84.226486 -515.56179 0 293800 -515.56182 -515.56182 1.8121379 0.59004836 -7.2097623 12.056128 -515.56182 0 293900 -515.56182 -515.56182 -0.11123174 0.17598081 0.22007041 -0.72974644 -515.56182 0 294000 -515.56182 -515.56182 -0.18921023 -0.2316124 -0.12319085 -0.21282745 -515.56182 0 294100 -515.56182 -515.56182 -0.0066123017 -0.020086623 -0.017417921 0.017667639 -515.56182 0 294175 -515.56182 -515.56182 -0.0021784114 -0.0017355136 -0.0024528309 -0.0023468898 -515.56182 0 Loop time of 1.25019 on 1 procs for 584 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.554045227 -515.561822158 -515.561822158 Force two-norm initial, final = 1.33246 3.02013e-06 Force max component initial, final = 1.25501 1.94098e-06 Final line search alpha, max atom move = 1 1.94098e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9654 | 0.9654 | 0.9654 | 0.0 | 77.22 Neigh | 0.12465 | 0.12465 | 0.12465 | 0.0 | 9.97 Comm | 0.027618 | 0.027618 | 0.027618 | 0.0 | 2.21 Output | 0.003576 | 0.003576 | 0.003576 | 0.0 | 0.29 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.05 Other | | 0.1283 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 294175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294175 -515.44967 -515.44967 536.83987 -133.39752 111.47831 1632.4388 -515.44967 0 294200 -515.45681 -515.45681 -195.49398 -131.46363 -211.32585 -243.69246 -515.45681 0 294300 -515.45773 -515.45773 -95.304302 -158.40872 -130.22093 2.7167417 -515.45773 0 294400 -515.45778 -515.45778 0.43237992 2.4844525 2.0435402 -3.2308529 -515.45778 0 294500 -515.45778 -515.45778 -0.55441269 -0.50833839 1.3694272 -2.5243269 -515.45778 0 294600 -515.45778 -515.45778 -0.067190197 -0.14365755 0.15512052 -0.21303356 -515.45778 0 294700 -515.45778 -515.45778 -0.0016149829 3.9943802e-05 -0.0021194802 -0.0027654124 -515.45778 0 294737 -515.45778 -515.45778 -5.2176661e-06 -1.382587e-05 -0.00013725474 0.00013542761 -515.45778 0 Loop time of 1.18224 on 1 procs for 562 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.449673016 -515.457783162 -515.457783162 Force two-norm initial, final = 1.36895 3.29061e-07 Force max component initial, final = 1.29183 1.08657e-07 Final line search alpha, max atom move = 1 1.08657e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95457 | 0.95457 | 0.95457 | 0.0 | 80.74 Neigh | 0.1056 | 0.1056 | 0.1056 | 0.0 | 8.93 Comm | 0.017813 | 0.017813 | 0.017813 | 0.0 | 1.51 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.04 Other | | 0.1036 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 294737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294737 -515.35529 -515.35529 513.99583 -111.42996 88.364981 1565.0525 -515.35529 0 294800 -515.36251 -515.36251 20.632843 7.1409188 9.1620698 45.595539 -515.36251 0 294900 -515.36269 -515.36269 3.0967737 4.4261794 2.6780344 2.1861074 -515.36269 0 295000 -515.36269 -515.36269 0.12175539 -0.55850096 0.66514102 0.25862611 -515.36269 0 295100 -515.36269 -515.36269 0.035616923 0.028443313 0.049127352 0.029280102 -515.36269 0 295200 -515.36269 -515.36269 0.00026505711 0.00028418694 6.7312257e-06 0.00050425316 -515.36269 0 295300 -515.36269 -515.36269 4.9221632e-05 7.2437827e-05 1.7513632e-05 5.7713436e-05 -515.36269 0 295400 -515.36269 -515.36269 1.1064896e-07 8.1100245e-07 -3.5963219e-07 -1.1942339e-07 -515.36269 0 295411 -515.36269 -515.36269 -4.7927924e-08 -4.4198622e-08 4.4174329e-08 -1.4375948e-07 -515.36269 0 Loop time of 1.42377 on 1 procs for 674 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.355289385 -515.362694922 -515.362694922 Force two-norm initial, final = 1.30829 1.25214e-10 Force max component initial, final = 1.23901 1.13803e-10 Final line search alpha, max atom move = 1 1.13803e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1703 | 1.1703 | 1.1703 | 0.0 | 82.20 Neigh | 0.069572 | 0.069572 | 0.069572 | 0.0 | 4.89 Comm | 0.065075 | 0.065075 | 0.065075 | 0.0 | 4.57 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.05 Other | | 0.118 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 295411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295411 -515.27461 -515.27461 360.6595 -211.8278 5.6026377 1288.2037 -515.27461 0 295500 -515.2796 -515.2796 -15.129911 -4.3727122 -21.730178 -19.286842 -515.2796 0 295600 -515.27965 -515.27965 -2.5580027 0.27115814 -3.7897035 -4.1554627 -515.27965 0 295700 -515.27965 -515.27965 -0.82582858 -0.081000743 -1.263474 -1.133011 -515.27965 0 295800 -515.27965 -515.27965 0.076579438 0.8402649 0.076718428 -0.68724501 -515.27965 0 295865 -515.27965 -515.27965 -0.0036803025 -0.0043734436 -0.007950048 0.0012825841 -515.27965 0 Loop time of 0.995654 on 1 procs for 454 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.274607951 -515.279650521 -515.279650521 Force two-norm initial, final = 1.08902 8.09361e-06 Force max component initial, final = 1.02026 6.29825e-06 Final line search alpha, max atom move = 1 6.29825e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80163 | 0.80163 | 0.80163 | 0.0 | 80.51 Neigh | 0.050097 | 0.050097 | 0.050097 | 0.0 | 5.03 Comm | 0.01492 | 0.01492 | 0.01492 | 0.0 | 1.50 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.05 Other | | 0.1284 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 295865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295865 -515.20528 -515.20528 316.37468 -157.87583 5.3321681 1101.6677 -515.20528 0 295900 -515.20881 -515.20881 -61.093281 -77.077464 -149.04541 42.843033 -515.20881 0 296000 -515.20899 -515.20899 1.8584567 6.7902212 3.0399119 -4.2547631 -515.20899 0 296100 -515.209 -515.209 -0.20975261 0.56940983 0.58663978 -1.7853074 -515.209 0 296200 -515.209 -515.209 -0.11029461 0.12015122 0.081265544 -0.5323006 -515.209 0 296300 -515.209 -515.209 -0.0053236185 -0.013406121 -0.0056287318 0.0030639968 -515.209 0 296336 -515.209 -515.209 -0.0020657932 -0.0021851146 -0.003483088 -0.00052917686 -515.209 0 Loop time of 1.01861 on 1 procs for 471 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.205276433 -515.208998792 -515.208998792 Force two-norm initial, final = 0.928916 5.80204e-06 Force max component initial, final = 0.872776 2.76014e-06 Final line search alpha, max atom move = 1 2.76014e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78251 | 0.78251 | 0.78251 | 0.0 | 76.82 Neigh | 0.073925 | 0.073925 | 0.073925 | 0.0 | 7.26 Comm | 0.043925 | 0.043925 | 0.043925 | 0.0 | 4.31 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.05 Other | | 0.1177 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 296336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296336 -515.14986 -515.14986 268.51653 -88.012392 2.787374 890.7746 -515.14986 0 296400 -515.15226 -515.15226 10.872634 -2.0944607 34.044521 0.66784151 -515.15226 0 296500 -515.15234 -515.15234 -1.8489214 -0.99925239 -2.9529711 -1.5945407 -515.15234 0 296600 -515.15234 -515.15234 -0.67492209 -1.5961822 2.5500719 -2.9786559 -515.15234 0 296700 -515.15234 -515.15234 -0.038195701 -0.014598174 -0.081980042 -0.018008887 -515.15234 0 296800 -515.15234 -515.15234 -0.00016449301 -0.0013287029 0.0025409311 -0.0017057072 -515.15234 0 296900 -515.15234 -515.15234 -5.5567325e-05 -4.5660205e-05 -7.4513205e-05 -4.6528564e-05 -515.15234 0 297000 -515.15234 -515.15234 4.8104991e-08 1.8482439e-07 7.3249503e-08 -1.1375892e-07 -515.15234 0 297019 -515.15234 -515.15234 -3.1314813e-08 3.5285043e-08 -1.0082048e-07 -2.8409007e-08 -515.15234 0 Loop time of 1.39815 on 1 procs for 683 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.149859823 -515.152336934 -515.152336934 Force two-norm initial, final = 0.748024 8.87386e-11 Force max component initial, final = 0.705884 7.99126e-11 Final line search alpha, max atom move = 1 7.99126e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1612 | 1.1612 | 1.1612 | 0.0 | 83.05 Neigh | 0.066279 | 0.066279 | 0.066279 | 0.0 | 4.74 Comm | 0.024055 | 0.024055 | 0.024055 | 0.0 | 1.72 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.05 Other | | 0.1457 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297019 -515.10919 -515.10919 226.79848 -5.3085103 1.4746348 684.22931 -515.10919 0 297100 -515.11064 -515.11064 14.805139 11.263261 -2.6604433 35.812599 -515.11064 0 297200 -515.11066 -515.11066 -7.0594378 -3.2318763 -9.1743025 -8.7721346 -515.11066 0 297300 -515.11066 -515.11066 -0.72675417 -0.235737 -1.4245646 -0.5199609 -515.11066 0 297400 -515.11066 -515.11066 0.039553274 0.035146993 0.043063822 0.040449008 -515.11066 0 297500 -515.11066 -515.11066 -1.4555044e-05 -0.00095711569 -0.00041557145 0.001329022 -515.11066 0 297514 -515.11066 -515.11066 2.4150565e-05 0.00020823746 -0.00020983799 7.405223e-05 -515.11066 0 Loop time of 1.07236 on 1 procs for 495 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.10918534 -515.110657953 -515.110657953 Force two-norm initial, final = 0.57188 6.80337e-07 Force max component initial, final = 0.542331 1.66355e-07 Final line search alpha, max atom move = 1 1.66355e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8677 | 0.8677 | 0.8677 | 0.0 | 80.92 Neigh | 0.1388 | 0.1388 | 0.1388 | 0.0 | 12.94 Comm | 0.023038 | 0.023038 | 0.023038 | 0.0 | 2.15 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.05 Other | | 0.0422 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 297514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297514 -515.08392 -515.08392 175.22341 60.998536 -1.0842025 465.75591 -515.08392 0 297600 -515.08461 -515.08461 16.08874 3.8736278 27.564204 16.828388 -515.08461 0 297700 -515.08461 -515.08461 0.52791091 -0.10452143 1.2700994 0.41815473 -515.08461 0 297800 -515.08461 -515.08461 0.010962285 -0.0043828132 0.034798114 0.0024715544 -515.08461 0 297900 -515.08461 -515.08461 -0.0089575096 -0.0066030159 -0.011245156 -0.0090243572 -515.08461 0 298000 -515.08461 -515.08461 -6.4882325e-07 -1.3473764e-06 -1.0694839e-06 4.7039054e-07 -515.08461 0 298100 -515.08461 -515.08461 -3.7511944e-07 -6.4211165e-07 -4.1010871e-07 -7.3137962e-08 -515.08461 0 298163 -515.08461 -515.08461 1.7255157e-09 5.6821731e-10 2.3688214e-09 2.2395083e-09 -515.08461 0 Loop time of 1.29978 on 1 procs for 649 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.083923028 -515.084611033 -515.084611033 Force two-norm initial, final = 0.392196 5.1826e-12 Force max component initial, final = 0.369235 1.87821e-12 Final line search alpha, max atom move = 1 1.87821e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1285 | 1.1285 | 1.1285 | 0.0 | 86.82 Neigh | 0.079333 | 0.079333 | 0.079333 | 0.0 | 6.10 Comm | 0.034583 | 0.034583 | 0.034583 | 0.0 | 2.66 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.05 Other | | 0.05662 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 298163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298163 -515.07219 -515.07219 50.2539 -40.189529 -7.0883808 198.03961 -515.07219 0 298200 -515.07231 -515.07231 -0.25256604 0.53302172 2.8907203 -4.1814401 -515.07231 0 298300 -515.07232 -515.07232 -0.61617389 -0.703498 1.4910413 -2.6360649 -515.07232 0 298400 -515.07232 -515.07232 1.7357876 2.6665964 1.9060521 0.63471445 -515.07232 0 298500 -515.07232 -515.07232 -0.26180944 0.3668969 -0.48104147 -0.67128376 -515.07232 0 298600 -515.07232 -515.07232 0.0071061741 0.0090761815 0.021142349 -0.0089000084 -515.07232 0 298700 -515.07232 -515.07232 0.0011913005 0.00061943401 0.0010541718 0.0019002956 -515.07232 0 298800 -515.07232 -515.07232 0.00021072657 0.00048457688 0.00051037878 -0.00036277595 -515.07232 0 298871 -515.07232 -515.07232 1.65154e-06 -4.8101037e-05 -5.4880876e-06 5.8543745e-05 -515.07232 0 Loop time of 1.40593 on 1 procs for 708 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.072186001 -515.072315979 -515.072315979 Force two-norm initial, final = 0.168988 6.05152e-08 Force max component initial, final = 0.157021 4.64171e-08 Final line search alpha, max atom move = 1 4.64171e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2198 | 1.2198 | 1.2198 | 0.0 | 86.76 Neigh | 0.034129 | 0.034129 | 0.034129 | 0.0 | 2.43 Comm | 0.031776 | 0.031776 | 0.031776 | 0.0 | 2.26 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.05 Other | | 0.1194 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 298871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298871 -515.07268 -515.07268 -5.8361896 10.797884 -11.188472 -17.11798 -515.07268 0 298900 -515.07268 -515.07268 -0.20146087 -2.0944964 2.2779853 -0.78787154 -515.07268 0 299000 -515.07268 -515.07268 0.046285273 0.041284294 -0.10317095 0.20074248 -515.07268 0 299100 -515.07268 -515.07268 0.013416462 -0.011880152 0.036230981 0.015898558 -515.07268 0 299175 -515.07268 -515.07268 -0.0026468153 0.010297193 -0.013720093 -0.0045175452 -515.07268 0 Loop time of 0.606709 on 1 procs for 304 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.072677282 -515.07267795 -515.07267795 Force two-norm initial, final = 0.0186029 1.43139e-05 Force max component initial, final = 0.013573 1.08788e-05 Final line search alpha, max atom move = 1 1.08788e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53393 | 0.53393 | 0.53393 | 0.0 | 88.00 Neigh | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.14 Comm | 0.020374 | 0.020374 | 0.020374 | 0.0 | 3.36 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.05 Other | | 0.05114 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 299175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299175 -515.08555 -515.08555 -60.361141 61.094364 -14.988809 -227.18898 -515.08555 0 299200 -515.0857 -515.0857 -22.167709 0.80539731 -56.565758 -10.742767 -515.0857 0 299300 -515.08572 -515.08572 -0.076101233 0.10810388 -0.62142661 0.28501904 -515.08572 0 299400 -515.08572 -515.08572 -0.1426843 -0.28966059 -0.029877999 -0.1085143 -515.08572 0 299500 -515.08572 -515.08572 0.102528 0.13143681 0.036902169 0.13924503 -515.08572 0 299600 -515.08572 -515.08572 0.0032251833 0.0023903295 0.0036236763 0.0036615441 -515.08572 0 299696 -515.08572 -515.08572 0.00015159936 0.00024098116 0.00021093815 2.8787759e-06 -515.08572 0 Loop time of 1.03247 on 1 procs for 521 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.085552095 -515.0857177 -515.0857177 Force two-norm initial, final = 0.19584 4.23965e-07 Force max component initial, final = 0.18014 1.9106e-07 Final line search alpha, max atom move = 1 1.9106e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84158 | 0.84158 | 0.84158 | 0.0 | 81.51 Neigh | 0.021774 | 0.021774 | 0.021774 | 0.0 | 2.11 Comm | 0.061429 | 0.061429 | 0.061429 | 0.0 | 5.95 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.05 Other | | 0.1071 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 31 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 : 299696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299696 -515.11209 -515.11209 -183.14273 -49.449677 -19.954003 -480.0245 -515.11209 0 299700 -515.11254 -515.11254 -409.7656 -300.58437 -422.7883 -505.92414 -515.11254 0 299800 -515.11284 -515.11284 0.98105414 2.3467269 16.437965 -15.841529 -515.11284 0 299900 -515.11285 -515.11285 -0.32702757 0.026896172 -0.30012368 -0.70785519 -515.11285 0 300000 -515.11285 -515.11285 -0.091010186 -0.082516719 -0.1675408 -0.022973036 -515.11285 0 300034 -515.11285 -515.11285 -0.058001153 -0.078126478 -0.055239049 -0.040637933 -515.11285 0 Loop time of 0.704492 on 1 procs for 338 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.112085765 -515.112845138 -515.112845138 Force two-norm initial, final = 0.402678 0.000132668 Force max component initial, final = 0.380594 6.19354e-05 Final line search alpha, max atom move = 1 6.19354e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56776 | 0.56776 | 0.56776 | 0.0 | 80.59 Neigh | 0.049427 | 0.049427 | 0.049427 | 0.0 | 7.02 Comm | 0.014328 | 0.014328 | 0.014328 | 0.0 | 2.03 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.05 Other | | 0.07254 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 300034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300034 -515.15417 -515.15417 -222.97678 21.889291 -20.677357 -670.14227 -515.15417 0 300100 -515.15567 -515.15567 9.0781544 6.4532979 3.5045057 17.27666 -515.15567 0 300200 -515.15569 -515.15569 -0.47203716 -1.0317739 -0.6508312 0.26649366 -515.15569 0 300300 -515.15569 -515.15569 -0.24946152 -0.37032174 -0.21508446 -0.16297837 -515.15569 0 300400 -515.15569 -515.15569 -0.49157436 -0.66893108 -0.19463618 -0.61115581 -515.15569 0 300500 -515.15569 -515.15569 -0.087707711 -0.069999379 -0.078632648 -0.1144911 -515.15569 0 300600 -515.15569 -515.15569 -0.010999799 -0.033191986 0.019429384 -0.019236796 -515.15569 0 300663 -515.15569 -515.15569 0.002199915 0.0013170537 0.0033907742 0.0018919171 -515.15569 0 Loop time of 1.2515 on 1 procs for 629 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.154174214 -515.155692924 -515.155692924 Force two-norm initial, final = 0.560204 1.07724e-05 Force max component initial, final = 0.531251 2.68748e-06 Final line search alpha, max atom move = 1 2.68748e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0938 | 1.0938 | 1.0938 | 0.0 | 87.40 Neigh | 0.054187 | 0.054187 | 0.054187 | 0.0 | 4.33 Comm | 0.033802 | 0.033802 | 0.033802 | 0.0 | 2.70 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.05 Other | | 0.06893 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 58 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 : 300663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300663 -515.21111 -515.21111 -254.32305 99.913247 -19.858536 -843.02386 -515.21111 0 300700 -515.21346 -515.21346 -58.0582 -1.4450131 -28.387836 -144.34175 -515.21346 0 300800 -515.21357 -515.21357 1.5551135 5.427072 -4.1874281 3.4256967 -515.21357 0 300900 -515.21358 -515.21358 -0.060829464 -1.4058955 0.092461032 1.1309461 -515.21358 0 301000 -515.21358 -515.21358 0.25522328 -0.029261669 0.42057201 0.37435949 -515.21358 0 301100 -515.21358 -515.21358 -0.00099235797 -0.0030031664 0.0014192369 -0.0013931444 -515.21358 0 301103 -515.21358 -515.21358 0.00081569823 -0.00074217892 -0.001460963 0.0046502366 -515.21358 0 Loop time of 0.936655 on 1 procs for 440 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.211107859 -515.213575657 -515.213575657 Force two-norm initial, final = 0.709393 4.51673e-06 Force max component initial, final = 0.668173 3.6859e-06 Final line search alpha, max atom move = 1 3.6859e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7666 | 0.7666 | 0.7666 | 0.0 | 81.84 Neigh | 0.073386 | 0.073386 | 0.073386 | 0.0 | 7.83 Comm | 0.014503 | 0.014503 | 0.014503 | 0.0 | 1.55 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.01 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.05 Other | | 0.08162 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 301103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301103 -515.28194 -515.28194 -282.20012 166.68536 -16.858089 -996.42764 -515.28194 0 301200 -515.28546 -515.28546 5.5394253 3.4429719 4.8557364 8.3195676 -515.28546 0 301300 -515.28548 -515.28548 3.5143756 3.8159099 4.0561266 2.6710904 -515.28548 0 301400 -515.28548 -515.28548 1.9185995 3.8519315 4.6082053 -2.7043383 -515.28548 0 301500 -515.28548 -515.28548 -0.19883168 -0.45397574 -0.24057653 0.098057232 -515.28548 0 301600 -515.28548 -515.28548 -0.17882222 0.016775158 -0.35174377 -0.20149805 -515.28548 0 301700 -515.28548 -515.28548 -0.017741933 0.014552193 -0.061860812 -0.0059171795 -515.28548 0 301800 -515.28548 -515.28548 -0.0016475418 -0.0014466098 -0.0026721384 -0.00082387725 -515.28548 0 301835 -515.28548 -515.28548 0.0028923664 0.0048737162 0.0015541253 0.0022492577 -515.28548 0 Loop time of 1.46496 on 1 procs for 732 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.281935807 -515.285481997 -515.285481997 Force two-norm initial, final = 0.844416 4.71647e-06 Force max component initial, final = 0.789578 3.86065e-06 Final line search alpha, max atom move = 1 3.86065e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2534 | 1.2534 | 1.2534 | 0.0 | 85.56 Neigh | 0.058817 | 0.058817 | 0.058817 | 0.0 | 4.01 Comm | 0.020992 | 0.020992 | 0.020992 | 0.0 | 1.43 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.05 Other | | 0.1308 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301835 -515.36513 -515.36513 -302.47773 222.77364 -10.610101 -1119.5967 -515.36513 0 301900 -515.36964 -515.36964 6.1714842 -13.509137 32.777639 -0.75404931 -515.36964 0 302000 -515.36977 -515.36977 -2.9137922 -4.2157631 -7.2937111 2.7680976 -515.36977 0 302100 -515.36977 -515.36977 -0.75983288 -0.42763739 -2.2625747 0.41071344 -515.36977 0 302200 -515.36977 -515.36977 0.002982406 -0.0020904056 0.0068998473 0.0041377764 -515.36977 0 302300 -515.36977 -515.36977 0.0018222811 0.0033598978 0.0014718359 0.00063510951 -515.36977 0 302400 -515.36977 -515.36977 1.1001637e-05 1.3369173e-05 1.8057431e-05 1.5783065e-06 -515.36977 0 302500 -515.36977 -515.36977 4.9622691e-08 3.9119628e-08 6.0430989e-08 4.9317454e-08 -515.36977 0 302502 -515.36977 -515.36977 8.6451598e-08 2.1264697e-08 -4.8970779e-08 2.8706088e-07 -515.36977 0 Loop time of 1.26306 on 1 procs for 667 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.365130096 -515.369774682 -515.369774682 Force two-norm initial, final = 0.954669 2.44268e-10 Force max component initial, final = 0.886948 2.27432e-10 Final line search alpha, max atom move = 1 2.27432e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95931 | 0.95931 | 0.95931 | 0.0 | 75.95 Neigh | 0.070686 | 0.070686 | 0.070686 | 0.0 | 5.60 Comm | 0.033244 | 0.033244 | 0.033244 | 0.0 | 2.63 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.06 Other | | 0.1989 | | | 15.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 302502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302502 -515.45931 -515.45931 -427.21514 94.527881 -100.83598 -1275.3373 -515.45931 0 302600 -515.46537 -515.46537 10.782237 66.981319 -69.114533 34.479927 -515.46537 0 302700 -515.46542 -515.46542 1.4477991 -3.4787461 2.8252965 4.9968469 -515.46542 0 302800 -515.46542 -515.46542 -0.7421424 -0.86649314 -0.61870446 -0.74122961 -515.46542 0 302900 -515.46542 -515.46542 0.17174368 0.082502309 0.24277935 0.18994937 -515.46542 0 302988 -515.46542 -515.46542 0.0074796158 0.0065080537 0.0033254368 0.012605357 -515.46542 0 Loop time of 1.00856 on 1 procs for 486 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.459307509 -515.465424282 -515.465424282 Force two-norm initial, final = 1.07538 1.82633e-05 Force max component initial, final = 1.01003 9.98378e-06 Final line search alpha, max atom move = 1 9.98378e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80298 | 0.80298 | 0.80298 | 0.0 | 79.62 Neigh | 0.08997 | 0.08997 | 0.08997 | 0.0 | 8.92 Comm | 0.046887 | 0.046887 | 0.046887 | 0.0 | 4.65 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.05 Other | | 0.06811 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 302988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302988 -515.56152 -515.56152 -491.77535 89.765152 -103.31739 -1461.7738 -515.56152 0 303000 -515.56749 -515.56749 293.87225 325.83246 171.47605 384.30825 -515.56749 0 303100 -515.56887 -515.56887 9.3985886 25.139312 7.7714914 -4.7150381 -515.56887 0 303200 -515.56888 -515.56888 -1.4251069 -1.0796234 -2.6955496 -0.50014775 -515.56888 0 303300 -515.56888 -515.56888 0.32018544 -0.3066439 0.10530709 1.1618931 -515.56888 0 303400 -515.56888 -515.56888 0.056638605 -0.012164488 0.094373471 0.087706832 -515.56888 0 303406 -515.56888 -515.56888 0.0002069706 -0.0027283432 -0.0060702502 0.0094195052 -515.56888 0 Loop time of 0.853709 on 1 procs for 418 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.561518577 -515.568880096 -515.568880096 Force two-norm initial, final = 1.22211 1.83092e-05 Force max component initial, final = 1.15727 7.45806e-06 Final line search alpha, max atom move = 1 7.45806e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63335 | 0.63335 | 0.63335 | 0.0 | 74.19 Neigh | 0.08486 | 0.08486 | 0.08486 | 0.0 | 9.94 Comm | 0.037925 | 0.037925 | 0.037925 | 0.0 | 4.44 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.05 Other | | 0.09706 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 303406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303406 -515.6677 -515.6677 -539.02323 65.090253 -83.298061 -1598.8619 -515.6677 0 303500 -515.67547 -515.67547 25.624491 53.303699 -66.794187 90.363961 -515.67547 0 303600 -515.67557 -515.67557 -13.385701 -12.332569 -9.6283684 -18.196166 -515.67557 0 303700 -515.67557 -515.67557 2.5697233 0.4803705 2.5740093 4.6547902 -515.67557 0 303800 -515.67557 -515.67557 -0.66128689 -0.048177391 -0.30462623 -1.631057 -515.67557 0 303832 -515.67557 -515.67557 -0.011186043 0.014835246 0.048974334 -0.097367709 -515.67557 0 Loop time of 0.937438 on 1 procs for 426 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.667697079 -515.675568466 -515.675568466 Force two-norm initial, final = 1.32506 0.000104013 Force max component initial, final = 1.26529 7.70637e-05 Final line search alpha, max atom move = 1 7.70637e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64821 | 0.64821 | 0.64821 | 0.0 | 69.15 Neigh | 0.17305 | 0.17305 | 0.17305 | 0.0 | 18.46 Comm | 0.031414 | 0.031414 | 0.031414 | 0.0 | 3.35 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.01 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.05 Other | | 0.08421 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 120 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 : 303832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303832 -515.7684 -515.7684 -484.00285 52.373086 -49.598766 -1454.7829 -515.7684 0 303900 -515.77474 -515.77474 -1.3138918 -57.883861 -64.061812 118.004 -515.77474 0 304000 -515.77481 -515.77481 -3.3729744 -0.44111963 -9.0558785 -0.621925 -515.77481 0 304100 -515.77482 -515.77482 -0.19397176 -0.3671 0.55632345 -0.77113873 -515.77482 0 304200 -515.77482 -515.77482 0.0012770542 -0.073093356 0.051745998 0.025178521 -515.77482 0 304300 -515.77482 -515.77482 0.0034632558 0.0085148699 0.00099615882 0.00087873865 -515.77482 0 304321 -515.77482 -515.77482 -0.0005040953 -0.00094906809 -0.00012998606 -0.00043323175 -515.77482 0 Loop time of 1.02034 on 1 procs for 489 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.768395725 -515.774815354 -515.774815354 Force two-norm initial, final = 1.20466 1.00327e-06 Force max component initial, final = 1.1508 7.50383e-07 Final line search alpha, max atom move = 1 7.50383e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83704 | 0.83704 | 0.83704 | 0.0 | 82.04 Neigh | 0.078677 | 0.078677 | 0.078677 | 0.0 | 7.71 Comm | 0.015373 | 0.015373 | 0.015373 | 0.0 | 1.51 Output | 0.016233 | 0.016233 | 0.016233 | 0.0 | 1.59 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.05 Other | | 0.07253 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 304321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304321 -515.85019 -515.85019 -375.70417 15.866162 -2.1268924 -1140.8518 -515.85019 0 304400 -515.85408 -515.85408 -9.0347339 -37.377783 -36.342773 46.616354 -515.85408 0 304500 -515.85411 -515.85411 -0.8575904 -1.0399083 2.1526874 -3.6855503 -515.85411 0 304600 -515.85411 -515.85411 2.3965171 4.5531433 1.4903287 1.1460793 -515.85411 0 304700 -515.85411 -515.85411 0.15864352 0.054177786 0.40611363 0.015639143 -515.85411 0 304800 -515.85411 -515.85411 0.012175627 -0.018895094 0.15369619 -0.098274215 -515.85411 0 304900 -515.85411 -515.85411 0.0056111512 -0.022933627 0.0078664577 0.031900623 -515.85411 0 304947 -515.85411 -515.85411 0.0053409777 0.033554219 -0.00033904983 -0.017192237 -515.85411 0 Loop time of 1.2343 on 1 procs for 626 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.850194125 -515.854113132 -515.854113132 Force two-norm initial, final = 0.944478 3.38024e-05 Force max component initial, final = 0.902158 2.65239e-05 Final line search alpha, max atom move = 1 2.65239e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97359 | 0.97359 | 0.97359 | 0.0 | 78.88 Neigh | 0.077412 | 0.077412 | 0.077412 | 0.0 | 6.27 Comm | 0.050394 | 0.050394 | 0.050394 | 0.0 | 4.08 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.05 Other | | 0.1322 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 304947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304947 -515.90055 -515.90055 -230.32878 -48.468152 57.829474 -700.34767 -515.90055 0 305000 -515.90191 -515.90191 -11.783706 28.270921 -25.64206 -37.979979 -515.90191 0 305100 -515.90198 -515.90198 -3.7764977 -1.7455345 -3.269172 -6.3147864 -515.90198 0 305200 -515.90198 -515.90198 0.22789285 0.41378367 0.053761402 0.21613349 -515.90198 0 305300 -515.90198 -515.90198 -0.031666688 -0.043761961 -0.042213381 -0.0090247215 -515.90198 0 305400 -515.90198 -515.90198 0.0055917168 0.0049893819 0.0063153482 0.0054704204 -515.90198 0 305500 -515.90198 -515.90198 1.0235743e-06 2.2422458e-06 4.0370376e-06 -3.2085604e-06 -515.90198 0 305600 -515.90198 -515.90198 7.0666027e-07 3.211402e-07 5.0638368e-07 1.2924569e-06 -515.90198 0 305700 -515.90198 -515.90198 5.5430198e-08 3.9679362e-08 -3.6982714e-08 1.6359395e-07 -515.90198 0 305708 -515.90198 -515.90198 3.2539962e-08 6.6387585e-08 4.451324e-08 -1.3280939e-08 -515.90198 0 Loop time of 1.4089 on 1 procs for 761 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.900552521 -515.901978563 -515.901978563 Force two-norm initial, final = 0.582335 6.73847e-11 Force max component initial, final = 0.553677 5.24741e-11 Final line search alpha, max atom move = 1 5.24741e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1851 | 1.1851 | 1.1851 | 0.0 | 84.12 Neigh | 0.086976 | 0.086976 | 0.086976 | 0.0 | 6.17 Comm | 0.049396 | 0.049396 | 0.049396 | 0.0 | 3.51 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.06 Other | | 0.0864 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 305708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305708 -515.91138 -515.91138 -60.003196 -127.17458 123.31149 -176.1465 -515.91138 0 305800 -515.91146 -515.91146 -1.979956 -3.1466322 -1.6639688 -1.1292671 -515.91146 0 305900 -515.91146 -515.91146 -0.64797713 -0.48151172 -1.4708141 0.0083944658 -515.91146 0 306000 -515.91146 -515.91146 -0.13135447 0.030936021 -0.59387635 0.16887691 -515.91146 0 306100 -515.91146 -515.91146 0.0004984095 -0.0035386313 -0.014260533 0.019294393 -515.91146 0 306200 -515.91146 -515.91146 -0.0048439449 -0.0025733887 -0.0075307117 -0.0044277343 -515.91146 0 306300 -515.91146 -515.91146 -4.8256412e-06 -6.6690616e-08 -2.4570663e-07 -1.4164526e-05 -515.91146 0 306400 -515.91146 -515.91146 1.7153089e-07 -2.0360893e-07 1.1919614e-06 -4.737598e-07 -515.91146 0 306500 -515.91146 -515.91146 4.9847682e-09 8.3349827e-09 3.8443798e-08 -3.1824476e-08 -515.91146 0 306534 -515.91146 -515.91146 1.0203402e-08 1.6620424e-08 9.4038105e-09 4.5859699e-09 -515.91146 0 Loop time of 0.914086 on 1 procs for 826 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 = -515.911383087 -515.911460208 -515.911460208 Force two-norm initial, final = 0.200762 1.87101e-11 Force max component initial, final = 0.139236 1.31379e-11 Final line search alpha, max atom move = 1 1.31379e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79426 | 0.79426 | 0.79426 | 0.0 | 86.89 Neigh | 0.0092697 | 0.0092697 | 0.0092697 | 0.0 | 1.01 Comm | 0.025422 | 0.025422 | 0.025422 | 0.0 | 2.78 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.10 Other | | 0.08403 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306534 -515.8827 -515.8827 71.110699 -252.02102 133.75643 331.59668 -515.8827 0 306600 -515.88309 -515.88309 -4.1917198 -26.670766 11.527041 2.5685653 -515.88309 0 306700 -515.88309 -515.88309 0.36761652 0.35286499 0.2993564 0.45062816 -515.88309 0 306800 -515.88309 -515.88309 -0.4589047 -0.60577567 -0.37409806 -0.39684036 -515.88309 0 306900 -515.88309 -515.88309 -0.0010301535 -0.019559073 0.0038494259 0.012619187 -515.88309 0 306922 -515.88309 -515.88309 0.014716735 0.020670479 0.012333189 0.011146537 -515.88309 0 Loop time of 0.751739 on 1 procs for 388 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.882696766 -515.883093775 -515.883093775 Force two-norm initial, final = 0.358652 2.42833e-05 Force max component initial, final = 0.262103 1.63416e-05 Final line search alpha, max atom move = 1 1.63416e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6423 | 0.6423 | 0.6423 | 0.0 | 85.44 Neigh | 0.021802 | 0.021802 | 0.021802 | 0.0 | 2.90 Comm | 0.012469 | 0.012469 | 0.012469 | 0.0 | 1.66 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.06 Other | | 0.07465 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306922 -515.82281 -515.82281 213.4778 -309.53836 166.34524 783.62651 -515.82281 0 307000 -515.82472 -515.82472 6.1237619 9.270553 3.9029715 5.1977612 -515.82472 0 307100 -515.82473 -515.82473 -0.57708389 -0.19501157 0.10849438 -1.6447345 -515.82473 0 307200 -515.82473 -515.82473 -1.9647711 -1.3850588 -1.4021948 -3.1070599 -515.82473 0 307300 -515.82473 -515.82473 -0.14387416 -0.5191212 0.45027492 -0.36277621 -515.82473 0 307400 -515.82473 -515.82473 -0.00015455387 0.0019384288 0.012793597 -0.015195687 -515.82473 0 307450 -515.82473 -515.82473 -0.0010984465 -0.0017374721 -0.00098925662 -0.0005686109 -515.82473 0 Loop time of 1.04788 on 1 procs for 528 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.822810341 -515.824727236 -515.824727236 Force two-norm initial, final = 0.710989 1.70369e-06 Force max component initial, final = 0.61943 1.37387e-06 Final line search alpha, max atom move = 1 1.37387e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89082 | 0.89082 | 0.89082 | 0.0 | 85.01 Neigh | 0.041287 | 0.041287 | 0.041287 | 0.0 | 3.94 Comm | 0.035098 | 0.035098 | 0.035098 | 0.0 | 3.35 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.05 Other | | 0.08005 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 307450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307450 -515.7433 -515.7433 334.90965 -311.04093 200.39065 1115.3792 -515.7433 0 307500 -515.74686 -515.74686 8.9087804 16.100978 7.5586475 3.0667162 -515.74686 0 307600 -515.74697 -515.74697 -0.75120089 -0.55816553 -0.98297769 -0.71245946 -515.74697 0 307700 -515.74697 -515.74697 -1.8517113 -2.6890353 -1.4927964 -1.3733024 -515.74697 0 307800 -515.74697 -515.74697 -0.23823276 -0.44874567 -0.12466368 -0.14128893 -515.74697 0 307900 -515.74697 -515.74697 0.0013735472 0.0085754824 -0.0017910095 -0.0026638311 -515.74697 0 307941 -515.74697 -515.74697 -0.00031437445 -0.0005435414 -5.5196579e-05 -0.00034438538 -515.74697 0 Loop time of 0.543032 on 1 procs for 491 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.743303238 -515.746974043 -515.746974043 Force two-norm initial, final = 0.974472 1.72852e-06 Force max component initial, final = 0.881792 4.29891e-07 Final line search alpha, max atom move = 1 4.29891e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44286 | 0.44286 | 0.44286 | 0.0 | 81.55 Neigh | 0.041651 | 0.041651 | 0.041651 | 0.0 | 7.67 Comm | 0.015483 | 0.015483 | 0.015483 | 0.0 | 2.85 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.10 Other | | 0.04241 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307941 -515.68588 -515.68588 327.09353 90.23841 -57.751106 948.79328 -515.68588 0 308000 -515.68829 -515.68829 -12.233644 -19.986229 -10.907161 -5.8075423 -515.68829 0 308100 -515.68835 -515.68835 1.3778193 0.92164901 2.5342514 0.67755738 -515.68835 0 308200 -515.68835 -515.68835 0.83950975 0.46007956 0.13175736 1.9266923 -515.68835 0 308300 -515.68835 -515.68835 0.095168705 0.71600409 -0.48723972 0.056741746 -515.68835 0 308400 -515.68835 -515.68835 -0.019794406 -0.025504663 -0.018819325 -0.015059231 -515.68835 0 308500 -515.68835 -515.68835 -0.00011597294 -0.00019074438 -0.0004639425 0.00030676805 -515.68835 0 308600 -515.68835 -515.68835 -9.5567497e-06 5.4911682e-05 -0.00014131585 5.7733919e-05 -515.68835 0 308700 -515.68835 -515.68835 -4.9561285e-07 1.8340445e-06 -1.2143718e-06 -2.1065113e-06 -515.68835 0 308744 -515.68835 -515.68835 -5.8905642e-08 -3.4031257e-08 4.1303393e-08 -1.8398906e-07 -515.68835 0 Loop time of 1.02151 on 1 procs for 803 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.685876591 -515.688346426 -515.688346426 Force two-norm initial, final = 0.790899 1.53018e-10 Force max component initial, final = 0.750256 1.45479e-10 Final line search alpha, max atom move = 1 1.45479e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88723 | 0.88723 | 0.88723 | 0.0 | 86.85 Neigh | 0.028181 | 0.028181 | 0.028181 | 0.0 | 2.76 Comm | 0.022498 | 0.022498 | 0.022498 | 0.0 | 2.20 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.08 Other | | 0.08267 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 308744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308744 -515.59195 -515.59195 441.60272 -248.75199 171.51447 1402.0457 -515.59195 0 308800 -515.59729 -515.59729 49.477906 4.0561936 95.404774 48.972751 -515.59729 0 308900 -515.59748 -515.59748 8.1369994 10.431974 3.4293192 10.549705 -515.59748 0 309000 -515.59748 -515.59748 -1.5283296 3.7732341 -5.3985899 -2.959633 -515.59748 0 309100 -515.59748 -515.59748 2.6460108 -1.3787791 3.0295044 6.2873071 -515.59748 0 309200 -515.59748 -515.59748 0.79265413 1.5760428 1.5133715 -0.71145194 -515.59748 0 309300 -515.59748 -515.59748 0.015926806 -0.0076985323 -0.0020335038 0.057512453 -515.59748 0 309306 -515.59748 -515.59748 0.0074118495 -0.0045755503 -0.020531439 0.047342538 -515.59748 0 Loop time of 1.1749 on 1 procs for 562 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.591947132 -515.597483117 -515.597483117 Force two-norm initial, final = 1.19021 4.12043e-05 Force max component initial, final = 1.1089 3.74397e-05 Final line search alpha, max atom move = 1 3.74397e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8975 | 0.8975 | 0.8975 | 0.0 | 76.39 Neigh | 0.074055 | 0.074055 | 0.074055 | 0.0 | 6.30 Comm | 0.017781 | 0.017781 | 0.017781 | 0.0 | 1.51 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.05 Other | | 0.1849 | | | 15.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 309306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309306 -515.50548 -515.50548 470.15402 -180.01057 173.52315 1416.9495 -515.50548 0 309400 -515.51099 -515.51099 -19.699635 -35.275164 -9.7695828 -14.054158 -515.51099 0 309500 -515.511 -515.511 -0.86447307 1.6280456 -1.5717288 -2.649736 -515.511 0 309600 -515.51101 -515.51101 -1.4876577 0.046155713 -1.7497726 -2.7593562 -515.51101 0 309700 -515.51101 -515.51101 -0.12479177 -0.05506977 -0.24493339 -0.074372154 -515.51101 0 309800 -515.51101 -515.51101 -0.2870097 -0.44716617 0.018017779 -0.43188071 -515.51101 0 309896 -515.51101 -515.51101 -0.02401137 0.030568131 -0.062460334 -0.040141907 -515.51101 0 Loop time of 1.21191 on 1 procs for 590 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.505483284 -515.511006149 -515.511006149 Force two-norm initial, final = 1.19288 7.59315e-05 Force max component initial, final = 1.12103 4.94304e-05 Final line search alpha, max atom move = 1 4.94304e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94309 | 0.94309 | 0.94309 | 0.0 | 77.82 Neigh | 0.078654 | 0.078654 | 0.078654 | 0.0 | 6.49 Comm | 0.069669 | 0.069669 | 0.069669 | 0.0 | 5.75 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.05 Other | | 0.1198 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 309896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309896 -515.43058 -515.43058 460.09 -111.17631 161.11125 1330.3351 -515.43058 0 309900 -515.43262 -515.43262 -1166.4502 -1627.8641 -2031.7656 160.27919 -515.43262 0 310000 -515.43533 -515.43533 -1.8271154 18.09865 -26.122676 2.5426804 -515.43533 0 310100 -515.43535 -515.43535 3.2295258 4.104039 1.2689463 4.315592 -515.43535 0 310200 -515.43535 -515.43535 1.5050164 0.45252123 -0.31786851 4.3803965 -515.43535 0 310300 -515.43535 -515.43535 -0.24949286 -0.15583543 0.34027194 -0.93291507 -515.43535 0 310400 -515.43535 -515.43535 -0.0015456637 -0.006438822 -0.0079249094 0.0097267403 -515.43535 0 310438 -515.43535 -515.43535 0.012018613 0.0066537276 0.0051925031 0.024209607 -515.43535 0 Loop time of 0.936216 on 1 procs for 542 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.430584649 -515.435347903 -515.435347903 Force two-norm initial, final = 1.1132 2.03521e-05 Force max component initial, final = 1.05284 1.91586e-05 Final line search alpha, max atom move = 1 1.91586e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76597 | 0.76597 | 0.76597 | 0.0 | 81.82 Neigh | 0.078064 | 0.078064 | 0.078064 | 0.0 | 8.34 Comm | 0.016799 | 0.016799 | 0.016799 | 0.0 | 1.79 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.06 Other | | 0.0747 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 310438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310438 -515.3689 -515.3689 368.15815 -150.68864 116.75466 1138.4084 -515.3689 0 310500 -515.37229 -515.37229 2.9554205 0.734149 52.754026 -44.621913 -515.37229 0 310600 -515.37237 -515.37237 -17.873591 -22.787118 -13.546377 -17.28728 -515.37237 0 310700 -515.37237 -515.37237 2.0732124 0.73586751 1.2984794 4.1852904 -515.37237 0 310782 -515.37237 -515.37237 0.09537038 0.09840336 0.01054499 0.17716279 -515.37237 0 Loop time of 0.70489 on 1 procs for 344 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.368903545 -515.372367297 -515.372367297 Force two-norm initial, final = 0.953406 0.000170203 Force max component initial, final = 0.901242 0.000140244 Final line search alpha, max atom move = 1 0.000140244 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58016 | 0.58016 | 0.58016 | 0.0 | 82.30 Neigh | 0.059013 | 0.059013 | 0.059013 | 0.0 | 8.37 Comm | 0.022555 | 0.022555 | 0.022555 | 0.0 | 3.20 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.05 Other | | 0.04273 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310782 -515.32125 -515.32125 327.64881 -62.60708 96.110719 949.4428 -515.32125 0 310800 -515.32328 -515.32328 -181.2984 -170.58462 -64.958906 -308.35168 -515.32328 0 310900 -515.32362 -515.32362 -2.6878947 3.4429999 -3.9531323 -7.5535516 -515.32362 0 311000 -515.32363 -515.32363 -1.5732548 -1.4818159 -0.85148406 -2.3864645 -515.32363 0 311100 -515.32363 -515.32363 -0.62207752 -0.89036239 -0.22720215 -0.74866802 -515.32363 0 311200 -515.32363 -515.32363 -0.098213631 -0.18141683 -0.066888855 -0.046335207 -515.32363 0 311300 -515.32363 -515.32363 -0.013861335 -0.008069126 -0.047754738 0.01423986 -515.32363 0 311400 -515.32363 -515.32363 -0.0031721268 -0.0016607324 -0.0045130951 -0.003342553 -515.32363 0 311428 -515.32363 -515.32363 -0.0086778427 -0.035307705 -0.0041400534 0.013414231 -515.32363 0 Loop time of 1.07673 on 1 procs for 646 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.321246791 -515.323628878 -515.323628878 Force two-norm initial, final = 0.788508 3.06818e-05 Force max component initial, final = 0.751849 2.79673e-05 Final line search alpha, max atom move = 1 2.79673e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83226 | 0.83226 | 0.83226 | 0.0 | 77.30 Neigh | 0.099551 | 0.099551 | 0.099551 | 0.0 | 9.25 Comm | 0.044368 | 0.044368 | 0.044368 | 0.0 | 4.12 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.06 Other | | 0.09973 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 311428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311428 -515.28876 -515.28876 230.00041 25.709696 51.708622 612.58291 -515.28876 0 311500 -515.28986 -515.28986 16.639453 2.4649035 15.44468 32.008774 -515.28986 0 311600 -515.28988 -515.28988 0.2871517 0.32053054 0.13182726 0.40909731 -515.28988 0 311700 -515.28988 -515.28988 -0.10526793 -0.13338624 -0.094629786 -0.087787758 -515.28988 0 311800 -515.28988 -515.28988 -0.0034379619 0.020359476 -0.029298322 -0.001375039 -515.28988 0 311893 -515.28988 -515.28988 0.0014755707 0.00088205548 0.0019781249 0.0015665317 -515.28988 0 Loop time of 0.496682 on 1 procs for 465 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.288764009 -515.289879809 -515.289879809 Force two-norm initial, final = 0.511468 2.40198e-06 Force max component initial, final = 0.485212 1.56712e-06 Final line search alpha, max atom move = 1 1.56712e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42098 | 0.42098 | 0.42098 | 0.0 | 84.76 Neigh | 0.0235 | 0.0235 | 0.0235 | 0.0 | 4.73 Comm | 0.013563 | 0.013563 | 0.013563 | 0.0 | 2.73 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.10 Other | | 0.03805 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311893 -515.27067 -515.27067 114.08669 -5.8467822 20.687653 327.41919 -515.27067 0 311900 -515.27091 -515.27091 98.848752 30.587181 76.187157 189.77192 -515.27091 0 312000 -515.27101 -515.27101 0.93047576 -0.98983116 -1.7539116 5.5351701 -515.27101 0 312100 -515.27101 -515.27101 0.04696153 0.071761992 0.007710607 0.061411991 -515.27101 0 312200 -515.27101 -515.27101 0.019080734 0.008959 0.024145617 0.024137585 -515.27101 0 312284 -515.27101 -515.27101 -0.00013784801 -0.00013420476 -0.0001341213 -0.00014521798 -515.27101 0 Loop time of 0.412769 on 1 procs for 391 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.270665082 -515.271010796 -515.271010796 Force two-norm initial, final = 0.274265 2.5902e-07 Force max component initial, final = 0.259386 1.15043e-07 Final line search alpha, max atom move = 1 1.15043e-07 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35047 | 0.35047 | 0.35047 | 0.0 | 84.91 Neigh | 0.016407 | 0.016407 | 0.016407 | 0.0 | 3.97 Comm | 0.011202 | 0.011202 | 0.011202 | 0.0 | 2.71 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.10 Other | | 0.0342 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 312284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312284 -515.26496 -515.26496 20.294274 -17.598201 -3.4213283 81.902351 -515.26496 0 312300 -515.26498 -515.26498 -5.5436573 -4.4176144 -19.337737 7.1243791 -515.26498 0 312400 -515.26499 -515.26499 -0.002056177 0.12539712 -0.01702423 -0.11454142 -515.26499 0 312500 -515.26499 -515.26499 0.02271475 0.030141738 0.025237283 0.01276523 -515.26499 0 312571 -515.26499 -515.26499 -0.0066943758 -0.036948289 0.018493861 -0.0016286997 -515.26499 0 Loop time of 0.542042 on 1 procs for 287 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.264962855 -515.264988321 -515.264988321 Force two-norm initial, final = 0.0707628 3.32148e-05 Force max component initial, final = 0.0648899 2.92742e-05 Final line search alpha, max atom move = 1 2.92742e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46059 | 0.46059 | 0.46059 | 0.0 | 84.97 Neigh | 0.025442 | 0.025442 | 0.025442 | 0.0 | 4.69 Comm | 0.0075803 | 0.0075803 | 0.0075803 | 0.0 | 1.40 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.05 Other | | 0.04808 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 312571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312571 -515.27166 -515.27166 -37.323981 39.172884 -22.695491 -128.44934 -515.27166 0 312600 -515.2717 -515.2717 -3.8406224 -12.99654 5.7142167 -4.2395441 -515.2717 0 312700 -515.27171 -515.27171 -0.12487898 -1.7644705 0.43307254 0.95676103 -515.27171 0 312800 -515.27171 -515.27171 -1.8367181 -1.0707759 -1.9127243 -2.5266541 -515.27171 0 312900 -515.27171 -515.27171 -0.15269843 -0.35159177 0.046850869 -0.1533544 -515.27171 0 313000 -515.27171 -515.27171 0.069499235 0.0016202118 0.21283092 -0.0059534269 -515.27171 0 313100 -515.27171 -515.27171 0.13614616 0.082113048 0.24634663 0.079978803 -515.27171 0 313200 -515.27171 -515.27171 0.0073136888 -0.0008842098 0.0074568192 0.015368457 -515.27171 0 313219 -515.27171 -515.27171 -0.0039200341 -0.0032648808 -0.002173532 -0.0063216897 -515.27171 0 Loop time of 0.913775 on 1 procs for 648 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.271657561 -515.271707976 -515.271707976 Force two-norm initial, final = 0.112561 8.62833e-06 Force max component initial, final = 0.10177 5.00872e-06 Final line search alpha, max atom move = 1 5.00872e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75861 | 0.75861 | 0.75861 | 0.0 | 83.02 Neigh | 0.036634 | 0.036634 | 0.036634 | 0.0 | 4.01 Comm | 0.0173 | 0.0173 | 0.0173 | 0.0 | 1.89 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.07 Other | | 0.1005 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 313219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313219 -515.29105 -515.29105 -129.47821 11.616181 -43.532426 -356.51838 -515.29105 0 313300 -515.29146 -515.29146 0.11085521 5.9883446 -6.906453 1.250674 -515.29146 0 313400 -515.29147 -515.29147 -0.75913395 -3.0426409 -1.0477098 1.8129488 -515.29147 0 313500 -515.29147 -515.29147 0.23120133 1.6391676 -0.63775287 -0.30781077 -515.29147 0 313600 -515.29147 -515.29147 0.013349846 -0.035845084 0.063048614 0.012846008 -515.29147 0 313625 -515.29147 -515.29147 -0.0021472943 -0.0071348814 -0.00043400705 0.0011270057 -515.29147 0 Loop time of 0.854883 on 1 procs for 406 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.291050575 -515.291466375 -515.291466375 Force two-norm initial, final = 0.29951 1.96306e-05 Force max component initial, final = 0.28246 5.65216e-06 Final line search alpha, max atom move = 1 5.65216e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68158 | 0.68158 | 0.68158 | 0.0 | 79.73 Neigh | 0.057239 | 0.057239 | 0.057239 | 0.0 | 6.70 Comm | 0.030511 | 0.030511 | 0.030511 | 0.0 | 3.57 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.05 Other | | 0.08504 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313625 -515.3253 -515.3253 -213.07809 -4.447227 -62.780473 -572.00658 -515.3253 0 313700 -515.32638 -515.32638 34.219232 46.824561 21.478031 34.355105 -515.32638 0 313800 -515.3264 -515.3264 -3.8226946 -7.3589708 4.3459801 -8.455093 -515.3264 0 313900 -515.3264 -515.3264 -1.0218617 0.27968313 -3.0351613 -0.31010701 -515.3264 0 314000 -515.3264 -515.3264 0.0021841204 0.066816852 -0.054285431 -0.0059790602 -515.3264 0 314100 -515.3264 -515.3264 0.00022601214 -0.00069919416 0.0029351292 -0.0015578987 -515.3264 0 314141 -515.3264 -515.3264 -4.9778053e-05 7.3675424e-05 -7.0148323e-05 -0.00015286126 -515.3264 0 Loop time of 1.04112 on 1 procs for 516 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.325299785 -515.326401898 -515.326401898 Force two-norm initial, final = 0.480372 3.94379e-07 Force max component initial, final = 0.453139 1.21096e-07 Final line search alpha, max atom move = 1 1.21096e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88272 | 0.88272 | 0.88272 | 0.0 | 84.78 Neigh | 0.023853 | 0.023853 | 0.023853 | 0.0 | 2.29 Comm | 0.025457 | 0.025457 | 0.025457 | 0.0 | 2.45 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.05 Other | | 0.1085 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 314141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314141 -515.37403 -515.37403 -244.0254 85.18366 -77.985723 -739.27414 -515.37403 0 314200 -515.37588 -515.37588 23.725307 93.007731 43.684887 -65.516695 -515.37588 0 314300 -515.37592 -515.37592 0.40676862 3.516201 -3.7727933 1.4768981 -515.37592 0 314400 -515.37592 -515.37592 -0.6080847 -0.80459395 -0.52179748 -0.49786266 -515.37592 0 314485 -515.37592 -515.37592 -0.04573218 -0.10248667 -0.015412062 -0.019297802 -515.37592 0 Loop time of 0.724064 on 1 procs for 344 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.374026619 -515.375919653 -515.375919653 Force two-norm initial, final = 0.625033 0.000146281 Force max component initial, final = 0.585547 8.11555e-05 Final line search alpha, max atom move = 1 8.11555e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56881 | 0.56881 | 0.56881 | 0.0 | 78.56 Neigh | 0.076426 | 0.076426 | 0.076426 | 0.0 | 10.56 Comm | 0.011057 | 0.011057 | 0.011057 | 0.0 | 1.53 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.05 Other | | 0.06738 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 314485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314485 -515.43561 -515.43561 -269.95236 162.97535 -91.616523 -881.21592 -515.43561 0 314500 -515.43792 -515.43792 230.23271 427.43223 77.617593 185.64832 -515.43792 0 314600 -515.43835 -515.43835 -10.332803 -33.300176 0.26787496 2.0338923 -515.43835 0 314700 -515.43838 -515.43838 -1.0224534 -2.1568463 1.2887164 -2.1992304 -515.43838 0 314800 -515.43838 -515.43838 0.014907169 0.035986335 0.029850961 -0.021115788 -515.43838 0 314900 -515.43838 -515.43838 -0.0088925808 -0.0019179358 -0.02208089 -0.0026789166 -515.43838 0 315000 -515.43838 -515.43838 -1.2711988e-06 1.9858849e-06 1.7698065e-06 -7.5692878e-06 -515.43838 0 315093 -515.43838 -515.43838 1.0612088e-07 5.679865e-08 7.3115174e-08 1.8844883e-07 -515.43838 0 Loop time of 1.26432 on 1 procs for 608 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.435606271 -515.438376492 -515.438376492 Force two-norm initial, final = 0.752675 1.7357e-10 Force max component initial, final = 0.697832 1.49242e-10 Final line search alpha, max atom move = 1 1.49242e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0524 | 1.0524 | 1.0524 | 0.0 | 83.24 Neigh | 0.075034 | 0.075034 | 0.075034 | 0.0 | 5.93 Comm | 0.047385 | 0.047385 | 0.047385 | 0.0 | 3.75 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.05 Other | | 0.08884 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 315093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315093 -515.50848 -515.50848 -343.85157 118.23909 -127.53227 -1022.2615 -515.50848 0 315100 -515.51115 -515.51115 252.0081 115.0323 194.23437 446.75764 -515.51115 0 315200 -515.51232 -515.51232 -1.5620271 17.43738 -12.923948 -9.1995134 -515.51232 0 315300 -515.51233 -515.51233 -2.5974369 -1.2698783 -4.0768034 -2.445629 -515.51233 0 315400 -515.51233 -515.51233 -0.18615713 -0.20492615 -0.3497451 -0.0038001462 -515.51233 0 315500 -515.51233 -515.51233 -0.018683106 0.013255523 0.048514171 -0.11781901 -515.51233 0 315600 -515.51233 -515.51233 -0.003728752 -0.0091956928 -0.00484457 0.0028540069 -515.51233 0 315700 -515.51233 -515.51233 -0.047536435 -0.042210259 -0.014505576 -0.085893471 -515.51233 0 315800 -515.51233 -515.51233 -0.0057905409 -0.0058129621 -0.0058162137 -0.0057424469 -515.51233 0 315900 -515.51233 -515.51233 -2.837343e-05 -3.1236732e-05 -3.0479476e-05 -2.3404081e-05 -515.51233 0 316000 -515.51233 -515.51233 7.7799473e-08 7.7389498e-08 1.3388685e-07 2.2122074e-08 -515.51233 0 316040 -515.51233 -515.51233 -2.0616324e-08 -9.5109221e-09 -3.3637614e-08 -1.8700435e-08 -515.51233 0 Loop time of 1.81629 on 1 procs for 947 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.508484971 -515.512330357 -515.512330357 Force two-norm initial, final = 0.868145 3.23979e-11 Force max component initial, final = 0.809341 2.66245e-11 Final line search alpha, max atom move = 1 2.66245e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5131 | 1.5131 | 1.5131 | 0.0 | 83.30 Neigh | 0.067182 | 0.067182 | 0.067182 | 0.0 | 3.70 Comm | 0.035021 | 0.035021 | 0.035021 | 0.0 | 1.93 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.05 Other | | 0.1999 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 316040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316040 -515.59127 -515.59127 -343.60187 177.16557 -135.00523 -1072.9659 -515.59127 0 316100 -515.59549 -515.59549 9.2154629 -2.8988764 -12.622086 43.167351 -515.59549 0 316200 -515.59565 -515.59565 -2.944893 -12.617223 12.593217 -8.8106729 -515.59565 0 316300 -515.59566 -515.59566 -0.90419892 -2.0238393 0.28603771 -0.9747952 -515.59566 0 316400 -515.59566 -515.59566 -1.4396707 -1.512262 -1.8163447 -0.99040534 -515.59566 0 316500 -515.59566 -515.59566 0.0035487453 0.010143829 0.011141335 -0.010638929 -515.59566 0 316577 -515.59566 -515.59566 -0.0021096167 -0.0016259301 -0.0029185503 -0.0017843698 -515.59566 0 Loop time of 1.13503 on 1 procs for 537 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.591273088 -515.595656165 -515.595656165 Force two-norm initial, final = 0.918627 3.59446e-06 Force max component initial, final = 0.849242 2.30944e-06 Final line search alpha, max atom move = 1 2.30944e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94528 | 0.94528 | 0.94528 | 0.0 | 83.28 Neigh | 0.055604 | 0.055604 | 0.055604 | 0.0 | 4.90 Comm | 0.03186 | 0.03186 | 0.03186 | 0.0 | 2.81 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.05 Other | | 0.1016 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316577 -515.6777 -515.6777 -314.68707 240.35633 -129.50843 -1054.9091 -515.6777 0 316600 -515.68156 -515.68156 11.477611 80.442277 -117.01963 71.010186 -515.68156 0 316700 -515.6822 -515.6822 -1.8717085 12.655658 14.734417 -33.005201 -515.6822 0 316800 -515.68223 -515.68223 -2.3532411 -8.516677 -7.623955 9.0809088 -515.68223 0 316900 -515.68223 -515.68223 -2.4403384 -2.4630226 -2.1283608 -2.7296317 -515.68223 0 317000 -515.68223 -515.68223 -0.90852172 -2.7637095 -0.18837221 0.22651655 -515.68223 0 317100 -515.68223 -515.68223 -0.095126945 -0.23720862 -0.085734026 0.037561815 -515.68223 0 317200 -515.68223 -515.68223 -0.055648189 0.021524283 -0.068128552 -0.1203403 -515.68223 0 317300 -515.68223 -515.68223 -0.058428802 -0.072757863 -0.036432674 -0.06609587 -515.68223 0 317400 -515.68223 -515.68223 -5.8897261e-05 6.4808167e-05 -0.00027186329 3.0363339e-05 -515.68223 0 317403 -515.68223 -515.68223 4.9884606e-05 9.9063706e-05 7.102239e-05 -2.0432277e-05 -515.68223 0 Loop time of 1.81772 on 1 procs for 826 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.677702448 -515.682233307 -515.682233307 Force two-norm initial, final = 0.913542 9.95906e-08 Force max component initial, final = 0.834713 7.83509e-08 Final line search alpha, max atom move = 1 7.83509e-08 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4259 | 1.4259 | 1.4259 | 0.0 | 78.44 Neigh | 0.17215 | 0.17215 | 0.17215 | 0.0 | 9.47 Comm | 0.04549 | 0.04549 | 0.04549 | 0.0 | 2.50 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.05 Other | | 0.1731 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 200 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 : 317403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317403 -515.76171 -515.76171 -337.22624 235.25647 -118.87166 -1128.0635 -515.76171 0 317500 -515.76592 -515.76592 19.043349 27.011451 -48.393708 78.512303 -515.76592 0 317600 -515.76598 -515.76598 -0.85682072 -6.5643596 2.4073657 1.5865317 -515.76598 0 317700 -515.76598 -515.76598 0.041573224 0.002995237 -0.31502199 0.43674642 -515.76598 0 317800 -515.76598 -515.76598 -0.0071005078 -0.049859832 0.044649131 -0.016090823 -515.76598 0 317900 -515.76598 -515.76598 0.001003014 0.0044615101 -0.0020298821 0.00057741391 -515.76598 0 317902 -515.76598 -515.76598 -0.002694186 -0.0012314736 -0.0012193599 -0.0056317244 -515.76598 0 Loop time of 1.19438 on 1 procs for 499 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.761705444 -515.765978036 -515.765978036 Force two-norm initial, final = 0.960504 4.68958e-06 Force max component initial, final = 0.89234 4.4555e-06 Final line search alpha, max atom move = 1 4.4555e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95464 | 0.95464 | 0.95464 | 0.0 | 79.93 Neigh | 0.055328 | 0.055328 | 0.055328 | 0.0 | 4.63 Comm | 0.028501 | 0.028501 | 0.028501 | 0.0 | 2.39 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.05 Other | | 0.1552 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 317902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317902 -515.83334 -515.83334 -289.65935 212.70845 -110.73354 -970.95296 -515.83334 0 318000 -515.8362 -515.8362 0.10377271 2.0056696 5.3547924 -7.0491438 -515.8362 0 318100 -515.83622 -515.83622 0.10023371 -1.5889651 0.80793514 1.0817311 -515.83622 0 318200 -515.83622 -515.83622 -0.044922922 -0.064115196 -0.25628437 0.1856308 -515.83622 0 318300 -515.83622 -515.83622 0.049255439 0.077570996 0.11363407 -0.043438749 -515.83622 0 318400 -515.83622 -515.83622 0.10448891 0.016417865 0.13460806 0.16244082 -515.83622 0 318500 -515.83622 -515.83622 0.010438034 0.014270497 0.015110228 0.0019333768 -515.83622 0 318600 -515.83622 -515.83622 -0.0083822717 -0.0036065321 0.0066101458 -0.028150429 -515.83622 0 318700 -515.83622 -515.83622 -1.1195403e-05 -2.2276561e-05 -1.7541693e-06 -9.5554778e-06 -515.83622 0 318800 -515.83622 -515.83622 -3.8502033e-08 1.0951759e-07 -1.7104215e-07 -5.3981538e-08 -515.83622 0 318816 -515.83622 -515.83622 -1.7560946e-08 -3.7300092e-08 -4.4639803e-08 2.9257057e-08 -515.83622 0 Loop time of 1.48948 on 1 procs for 914 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.833340929 -515.83621873 -515.83621873 Force two-norm initial, final = 0.825329 5.38112e-11 Force max component initial, final = 0.76785 3.52966e-11 Final line search alpha, max atom move = 1 3.52966e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2783 | 1.2783 | 1.2783 | 0.0 | 85.82 Neigh | 0.049539 | 0.049539 | 0.049539 | 0.0 | 3.33 Comm | 0.03624 | 0.03624 | 0.03624 | 0.0 | 2.43 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.07 Other | | 0.1242 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318816 -515.87886 -515.87886 -218.16872 120.70767 -129.14493 -646.0689 -515.87886 0 318900 -515.88002 -515.88002 -2.6335758 -9.5019812 0.93720133 0.6640524 -515.88002 0 319000 -515.88002 -515.88002 -0.098857957 -0.13790805 -0.19662605 0.037960224 -515.88002 0 319100 -515.88002 -515.88002 0.07056729 -0.015915381 0.093667863 0.13394939 -515.88002 0 319200 -515.88002 -515.88002 -0.0011396689 0.0089939158 0.0058668414 -0.018279764 -515.88002 0 319215 -515.88002 -515.88002 -0.075111339 -0.14950904 0.051784217 -0.1276092 -515.88002 0 Loop time of 0.67173 on 1 procs for 399 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.878856495 -515.880023978 -515.880023978 Force two-norm initial, final = 0.550091 0.000167868 Force max component initial, final = 0.510819 0.000118178 Final line search alpha, max atom move = 1 0.000118178 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57387 | 0.57387 | 0.57387 | 0.0 | 85.43 Neigh | 0.029929 | 0.029929 | 0.029929 | 0.0 | 4.46 Comm | 0.01308 | 0.01308 | 0.01308 | 0.0 | 1.95 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.06 Other | | 0.05436 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 319215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319215 -515.88795 -515.88795 -52.173019 63.290706 -77.205413 -142.60435 -515.88795 0 319300 -515.88799 -515.88799 3.7608487 7.6189693 -0.84878855 4.5123655 -515.88799 0 319400 -515.88799 -515.88799 0.98871762 0.64533782 2.4019555 -0.08114048 -515.88799 0 319500 -515.88799 -515.88799 -0.054002108 -0.27229851 0.38714509 -0.2768529 -515.88799 0 319600 -515.88799 -515.88799 -0.032345208 0.002232491 -0.065054774 -0.03421334 -515.88799 0 319700 -515.88799 -515.88799 -0.00023585347 -0.00079906033 0.00042862188 -0.00033712196 -515.88799 0 319793 -515.88799 -515.88799 -1.7022825e-06 -3.9018514e-06 -2.9594114e-06 1.7544155e-06 -515.88799 0 Loop time of 1.1234 on 1 procs for 578 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.887950341 -515.887988657 -515.887988657 Force two-norm initial, final = 0.139317 7.11738e-09 Force max component initial, final = 0.112735 3.08433e-09 Final line search alpha, max atom move = 1 3.08433e-09 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98706 | 0.98706 | 0.98706 | 0.0 | 87.86 Neigh | 0.025477 | 0.025477 | 0.025477 | 0.0 | 2.27 Comm | 0.033087 | 0.033087 | 0.033087 | 0.0 | 2.95 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.05 Other | | 0.07708 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319793 -515.85694 -515.85694 125.43957 -11.864418 -16.51465 404.69779 -515.85694 0 319800 -515.85736 -515.85736 56.81658 -6.3422896 -11.940909 188.73294 -515.85736 0 319900 -515.85753 -515.85753 -1.2974757 -5.026654 -2.7808601 3.915087 -515.85753 0 320000 -515.85753 -515.85753 -0.037615893 -0.0088953992 -0.21792645 0.11397417 -515.85753 0 320100 -515.85753 -515.85753 -0.058086226 -0.054062739 -0.031685633 -0.088510307 -515.85753 0 320200 -515.85753 -515.85753 -0.0092579752 0.0060541736 0.0023177071 -0.036145806 -515.85753 0 320300 -515.85753 -515.85753 3.6172298e-05 8.5254156e-06 -5.8178001e-06 0.00010580928 -515.85753 0 320352 -515.85753 -515.85753 1.4506047e-07 4.7531954e-07 -2.4970687e-06 2.4569306e-06 -515.85753 0 Loop time of 1.11405 on 1 procs for 559 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.856938237 -515.857528133 -515.857528133 Force two-norm initial, final = 0.342031 6.41138e-09 Force max component initial, final = 0.319921 1.97414e-09 Final line search alpha, max atom move = 1 1.97414e-09 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91756 | 0.91756 | 0.91756 | 0.0 | 82.36 Neigh | 0.03131 | 0.03131 | 0.03131 | 0.0 | 2.81 Comm | 0.06433 | 0.06433 | 0.06433 | 0.0 | 5.77 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.05 Other | | 0.1001 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 320352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320352 -515.79071 -515.79071 289.34385 -85.883479 43.244338 910.6707 -515.79071 0 320400 -515.79326 -515.79326 -2.0737972 -0.63408535 1.2469484 -6.8342548 -515.79326 0 320500 -515.79333 -515.79333 -5.1034286 3.0738011 -13.287289 -5.0967978 -515.79333 0 320600 -515.79333 -515.79333 4.8111683 5.3514963 -2.5419854 11.623994 -515.79333 0 320700 -515.79333 -515.79333 0.29804571 1.490672 -1.2275142 0.63097929 -515.79333 0 320800 -515.79333 -515.79333 0.018106024 0.0064142375 0.019022391 0.028881444 -515.79333 0 320900 -515.79333 -515.79333 0.0055409037 0.013222451 0.0059028218 -0.0025025612 -515.79333 0 321000 -515.79333 -515.79333 0.00010983588 0.00017839838 0.00025101601 -9.9906741e-05 -515.79333 0 321100 -515.79333 -515.79333 -3.5526576e-05 -3.3230226e-05 -3.5052087e-05 -3.8297415e-05 -515.79333 0 Loop time of 1.47079 on 1 procs for 748 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.790712872 -515.793330058 -515.793330058 Force two-norm initial, final = 0.765686 4.88049e-08 Force max component initial, final = 0.71996 3.02743e-08 Final line search alpha, max atom move = 1 3.02743e-08 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2593 | 1.2593 | 1.2593 | 0.0 | 85.62 Neigh | 0.056366 | 0.056366 | 0.056366 | 0.0 | 3.83 Comm | 0.040685 | 0.040685 | 0.040685 | 0.0 | 2.77 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.05 Other | | 0.1136 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 321100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321100 -515.70025 -515.70025 418.63721 -139.94579 93.287198 1302.5702 -515.70025 0 321200 -515.70526 -515.70526 -6.3629085 -4.2495295 -5.1353565 -9.7038394 -515.70526 0 321300 -515.70531 -515.70531 0.24962635 0.51670139 0.68879098 -0.45661331 -515.70531 0 321400 -515.70531 -515.70531 -0.48771409 -1.4980543 -0.6114114 0.64632342 -515.70531 0 321500 -515.70531 -515.70531 -0.0018420565 -0.032251829 -0.059786385 0.086512045 -515.70531 0 321600 -515.70531 -515.70531 -0.00019979838 -0.0002004848 -0.00017463529 -0.00022427506 -515.70531 0 321700 -515.70531 -515.70531 1.487255e-09 1.7768052e-08 -5.4632058e-09 -7.8430808e-09 -515.70531 0 321705 -515.70531 -515.70531 -1.8142961e-07 -1.8561415e-07 -2.1349355e-07 -1.4518115e-07 -515.70531 0 Loop time of 1.1209 on 1 procs for 605 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.700247772 -515.705306817 -515.705306817 Force two-norm initial, final = 1.09487 2.52646e-10 Force max component initial, final = 1.02998 1.68855e-10 Final line search alpha, max atom move = 1 1.68855e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93815 | 0.93815 | 0.93815 | 0.0 | 83.70 Neigh | 0.065173 | 0.065173 | 0.065173 | 0.0 | 5.81 Comm | 0.036882 | 0.036882 | 0.036882 | 0.0 | 3.29 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.06 Other | | 0.07997 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 321705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321705 -515.59828 -515.59828 490.03267 -166.54654 122.91919 1513.7253 -515.59828 0 321800 -515.60504 -515.60504 -77.706293 -32.387208 -116.64702 -84.084651 -515.60504 0 321900 -515.6051 -515.6051 -1.1113228 -2.1663309 -1.2192577 0.051620216 -515.6051 0 322000 -515.60511 -515.60511 0.82745877 0.63499257 0.24003569 1.6073481 -515.60511 0 322100 -515.60511 -515.60511 0.031600384 0.015887282 0.011968369 0.066945502 -515.60511 0 322200 -515.60511 -515.60511 0.0025675856 0.0028197213 0.0023798945 0.0025031409 -515.60511 0 322233 -515.60511 -515.60511 -2.0224387e-05 -2.2819152e-05 -6.8131633e-05 3.0277626e-05 -515.60511 0 Loop time of 1.10919 on 1 procs for 528 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.598276542 -515.605105744 -515.605105744 Force two-norm initial, final = 1.27306 2.82063e-07 Force max component initial, final = 1.19727 5.61776e-08 Final line search alpha, max atom move = 1 5.61776e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92401 | 0.92401 | 0.92401 | 0.0 | 83.30 Neigh | 0.058269 | 0.058269 | 0.058269 | 0.0 | 5.25 Comm | 0.039031 | 0.039031 | 0.039031 | 0.0 | 3.52 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.05 Other | | 0.08721 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 322233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322233 -515.49604 -515.49604 494.35805 -186.99907 100.52227 1569.5509 -515.49604 0 322300 -515.50321 -515.50321 14.326492 195.47197 46.428778 -198.92128 -515.50321 0 322400 -515.50337 -515.50337 -2.291238 -1.9259741 -1.6220789 -3.3256609 -515.50337 0 322500 -515.50337 -515.50337 -0.56460451 0.68218594 -1.9028905 -0.47310899 -515.50337 0 322600 -515.50337 -515.50337 -0.0021930737 0.02322873 0.013427236 -0.043235187 -515.50337 0 322700 -515.50337 -515.50337 -1.2251907e-05 -1.2242303e-05 -1.2174299e-05 -1.233912e-05 -515.50337 0 322800 -515.50337 -515.50337 -3.200464e-08 -4.2330521e-08 -3.0481057e-08 -2.3202344e-08 -515.50337 0 322831 -515.50337 -515.50337 3.7649659e-08 3.0013786e-08 1.203224e-07 -3.7387205e-08 -515.50337 0 Loop time of 1.21854 on 1 procs for 598 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.496035476 -515.503371312 -515.503371312 Force two-norm initial, final = 1.31872 1.05684e-10 Force max component initial, final = 1.24185 9.5232e-11 Final line search alpha, max atom move = 1 9.5232e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0377 | 1.0377 | 1.0377 | 0.0 | 85.16 Neigh | 0.070055 | 0.070055 | 0.070055 | 0.0 | 5.75 Comm | 0.039732 | 0.039732 | 0.039732 | 0.0 | 3.26 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.05 Other | | 0.0703 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 322831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322831 -515.40209 -515.40209 483.39697 -158.75354 80.866776 1528.0777 -515.40209 0 322900 -515.40882 -515.40882 34.961502 47.460562 37.220628 20.203317 -515.40882 0 323000 -515.40896 -515.40896 -0.81899429 -2.1895393 5.6969564 -5.9643999 -515.40896 0 323100 -515.40897 -515.40897 0.032243236 0.86271611 -0.23816846 -0.52781794 -515.40897 0 323200 -515.40897 -515.40897 0.06182887 0.35024542 0.1267294 -0.29148822 -515.40897 0 323300 -515.40897 -515.40897 0.04495305 0.21428884 0.066282811 -0.1457125 -515.40897 0 323392 -515.40897 -515.40897 0.010697472 0.054487058 0.016312554 -0.038707197 -515.40897 0 Loop time of 1.13706 on 1 procs for 561 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.402088824 -515.408966225 -515.408966225 Force two-norm initial, final = 1.27933 5.60257e-05 Force max component initial, final = 1.20948 4.31478e-05 Final line search alpha, max atom move = 1 4.31478e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89504 | 0.89504 | 0.89504 | 0.0 | 78.72 Neigh | 0.10709 | 0.10709 | 0.10709 | 0.0 | 9.42 Comm | 0.050261 | 0.050261 | 0.050261 | 0.0 | 4.42 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.05 Other | | 0.08397 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 323392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323392 -515.32135 -515.32135 435.05133 -163.35521 69.486862 1399.0223 -515.32135 0 323400 -515.32552 -515.32552 542.19169 76.797196 1006.1585 543.61943 -515.32552 0 323500 -515.32699 -515.32699 -6.1504402 10.711144 -9.0521248 -20.11034 -515.32699 0 323600 -515.32701 -515.32701 1.5138877 2.9797986 0.038560102 1.5233045 -515.32701 0 323700 -515.32701 -515.32701 -1.2168507 -0.64261376 -2.5357256 -0.47221267 -515.32701 0 323800 -515.32701 -515.32701 0.1922473 0.73821555 -0.82226381 0.66079014 -515.32701 0 323900 -515.32701 -515.32701 0.067730006 -0.087511414 0.20330046 0.087400969 -515.32701 0 324000 -515.32701 -515.32701 0.01989026 0.0028250636 0.047833744 0.0090119707 -515.32701 0 324064 -515.32701 -515.32701 0.0087009055 0.0046781187 0.020820558 0.00060403959 -515.32701 0 Loop time of 1.35944 on 1 procs for 672 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.321347311 -515.327008014 -515.327008014 Force two-norm initial, final = 1.17041 1.94225e-05 Force max component initial, final = 1.10775 1.64912e-05 Final line search alpha, max atom move = 1 1.64912e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0989 | 1.0989 | 1.0989 | 0.0 | 80.83 Neigh | 0.050669 | 0.050669 | 0.050669 | 0.0 | 3.73 Comm | 0.028039 | 0.028039 | 0.028039 | 0.0 | 2.06 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.05 Other | | 0.1811 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324064 -515.25367 -515.25367 329.85441 -161.39834 33.206023 1117.7556 -515.25367 0 324100 -515.25723 -515.25723 -16.87515 -5.0353062 0.41587035 -46.006013 -515.25723 0 324200 -515.25739 -515.25739 0.52846708 3.5392424 -5.856177 3.9023359 -515.25739 0 324300 -515.2574 -515.2574 0.087061465 1.155259 -1.1997932 0.30571859 -515.2574 0 324400 -515.2574 -515.2574 -0.02045572 -0.045416473 -0.0015816743 -0.014369013 -515.2574 0 324500 -515.2574 -515.2574 0.0012591282 -5.6434943e-05 0.0019158865 0.0019179332 -515.2574 0 324600 -515.2574 -515.2574 2.101022e-06 1.3475222e-05 -2.7896448e-05 2.0724292e-05 -515.2574 0 324700 -515.2574 -515.2574 2.7558456e-08 -2.7968444e-08 1.4490599e-07 -3.4262176e-08 -515.2574 0 324744 -515.2574 -515.2574 -2.9707358e-09 -1.0598311e-08 2.2622484e-09 -5.7614419e-10 -515.2574 0 Loop time of 1.38335 on 1 procs for 680 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.253671791 -515.257396286 -515.257396286 Force two-norm initial, final = 0.941145 1.10952e-11 Force max component initial, final = 0.885342 8.39739e-12 Final line search alpha, max atom move = 1 8.39739e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1539 | 1.1539 | 1.1539 | 0.0 | 83.41 Neigh | 0.086934 | 0.086934 | 0.086934 | 0.0 | 6.28 Comm | 0.028512 | 0.028512 | 0.028512 | 0.0 | 2.06 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.05 Other | | 0.1132 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324744 -515.1988 -515.1988 279.70522 -90.867259 24.310255 905.67268 -515.1988 0 324800 -515.20122 -515.20122 26.087574 47.463445 32.063633 -1.2643574 -515.20122 0 324900 -515.2013 -515.2013 0.2992915 -3.237551 6.3117484 -2.1763229 -515.2013 0 325000 -515.2013 -515.2013 0.25034964 -0.051054452 0.9961181 -0.19401472 -515.2013 0 325100 -515.2013 -515.2013 0.047005346 -0.12719387 0.7703521 -0.5021422 -515.2013 0 325200 -515.2013 -515.2013 0.00042386979 -0.00016112644 -0.0010371424 0.0024698782 -515.2013 0 325268 -515.2013 -515.2013 3.4971672e-05 4.0798206e-05 3.0646551e-05 3.3470258e-05 -515.2013 0 Loop time of 1.09796 on 1 procs for 524 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.198796949 -515.201298397 -515.201298397 Force two-norm initial, final = 0.759473 6.56302e-08 Force max component initial, final = 0.717542 3.2332e-08 Final line search alpha, max atom move = 1 3.2332e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90879 | 0.90879 | 0.90879 | 0.0 | 82.77 Neigh | 0.061351 | 0.061351 | 0.061351 | 0.0 | 5.59 Comm | 0.029476 | 0.029476 | 0.029476 | 0.0 | 2.68 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.05 Other | | 0.09769 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 325268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325268 -515.15849 -515.15849 226.95849 -8.171632 13.749961 675.29714 -515.15849 0 325300 -515.15982 -515.15982 17.320926 53.799798 -31.071302 29.234284 -515.15982 0 325400 -515.15993 -515.15993 -0.79921038 2.4803296 6.5983545 -11.476315 -515.15993 0 325500 -515.15993 -515.15993 -0.50574601 -0.92759565 -0.10954376 -0.48009862 -515.15993 0 325600 -515.15993 -515.15993 -0.23600486 -0.34824917 -0.048978946 -0.31078647 -515.15993 0 325700 -515.15993 -515.15993 -0.007858594 -0.010232397 -0.0053572076 -0.0079861778 -515.15993 0 325800 -515.15993 -515.15993 -6.7233851e-05 -0.00010760191 -5.7420453e-05 -3.667919e-05 -515.15993 0 325900 -515.15993 -515.15993 -2.9970802e-05 -3.0824432e-05 -4.4245679e-05 -1.4842294e-05 -515.15993 0 326000 -515.15993 -515.15993 7.8578966e-08 2.4137465e-07 -5.8686008e-08 5.3048252e-08 -515.15993 0 326100 -515.15993 -515.15993 1.4103635e-07 1.0612004e-07 1.4074004e-07 1.7624897e-07 -515.15993 0 326119 -515.15993 -515.15993 4.1964834e-08 -1.2374306e-08 1.2309114e-09 1.370379e-07 -515.15993 0 Loop time of 1.69076 on 1 procs for 851 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.158490185 -515.159934797 -515.159934797 Force two-norm initial, final = 0.5648 1.12522e-10 Force max component initial, final = 0.535143 1.08595e-10 Final line search alpha, max atom move = 1 1.08595e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4624 | 1.4624 | 1.4624 | 0.0 | 86.50 Neigh | 0.03766 | 0.03766 | 0.03766 | 0.0 | 2.23 Comm | 0.059042 | 0.059042 | 0.059042 | 0.0 | 3.49 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.05 Other | | 0.1306 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 326119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326119 -515.13343 -515.13343 174.40921 58.221959 6.838854 458.16681 -515.13343 0 326200 -515.1341 -515.1341 10.092516 7.1648375 12.72167 10.391042 -515.1341 0 326300 -515.1341 -515.1341 0.97118885 2.4585641 0.53182789 -0.076825448 -515.1341 0 326400 -515.1341 -515.1341 0.19210622 -0.014188733 0.33903167 0.25147572 -515.1341 0 326500 -515.1341 -515.1341 0.16065383 0.16274092 0.074363242 0.24485733 -515.1341 0 326600 -515.1341 -515.1341 0.0069185138 0.017358904 0.02112954 -0.017732903 -515.1341 0 326700 -515.1341 -515.1341 0.001800812 0.0030279926 8.623557e-05 0.002288208 -515.1341 0 326800 -515.1341 -515.1341 3.4381186e-05 -9.8295066e-06 8.0766307e-06 0.00010489643 -515.1341 0 326900 -515.1341 -515.1341 -1.6497938e-09 4.8960575e-08 -7.2900262e-08 1.8990306e-08 -515.1341 0 Loop time of 1.52286 on 1 procs for 781 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.133433395 -515.134104449 -515.134104449 Force two-norm initial, final = 0.385883 2.68768e-10 Force max component initial, final = 0.363144 7.19332e-11 Final line search alpha, max atom move = 1 7.19332e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2625 | 1.2625 | 1.2625 | 0.0 | 82.91 Neigh | 0.085106 | 0.085106 | 0.085106 | 0.0 | 5.59 Comm | 0.068906 | 0.068906 | 0.068906 | 0.0 | 4.52 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.011828 | 0.011828 | 0.011828 | 0.0 | 0.78 Other | | 0.09435 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 326900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326900 -515.12187 -515.12187 49.368462 -40.552235 -3.7247548 192.38238 -515.12187 0 327000 -515.122 -515.122 1.8426557 3.4673694 1.3764497 0.68414799 -515.122 0 327100 -515.122 -515.122 0.28001648 -0.00083391917 0.95197696 -0.1110936 -515.122 0 327200 -515.122 -515.122 0.26420568 -0.1599792 0.42771347 0.52488278 -515.122 0 327300 -515.122 -515.122 -0.00093866543 -0.01128441 0.0026093283 0.005859085 -515.122 0 327400 -515.122 -515.122 0.00014933656 -0.0028335771 0.0044609694 -0.0011793826 -515.122 0 327500 -515.122 -515.122 2.9811851e-05 2.5034089e-05 3.0970483e-05 3.343098e-05 -515.122 0 327538 -515.122 -515.122 -7.4703471e-07 1.653815e-07 1.4037176e-07 -2.5468574e-06 -515.122 0 Loop time of 1.1601 on 1 procs for 638 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.121872308 -515.121996469 -515.121996469 Force two-norm initial, final = 0.164471 2.9942e-09 Force max component initial, final = 0.152503 2.01889e-09 Final line search alpha, max atom move = 1 2.01889e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97944 | 0.97944 | 0.97944 | 0.0 | 84.43 Neigh | 0.02178 | 0.02178 | 0.02178 | 0.0 | 1.88 Comm | 0.038716 | 0.038716 | 0.038716 | 0.0 | 3.34 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.011199 | 0.011199 | 0.011199 | 0.0 | 0.97 Other | | 0.1089 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327538 -515.12257 -515.12257 -7.5792135 11.668307 -11.801348 -22.604599 -515.12257 0 327600 -515.12257 -515.12257 -1.4718649 -0.59028321 -2.5580377 -1.2672739 -515.12257 0 327700 -515.12257 -515.12257 -0.065621422 -0.022034477 -0.21115951 0.036329717 -515.12257 0 327800 -515.12257 -515.12257 -0.0043273579 -0.018713291 -0.080216961 0.085948178 -515.12257 0 327900 -515.12257 -515.12257 -0.041718223 -0.064345047 -0.034796737 -0.026012886 -515.12257 0 327946 -515.12257 -515.12257 -0.020936777 -0.035144246 -0.0078914674 -0.019774617 -515.12257 0 Loop time of 0.775446 on 1 procs for 408 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.122567007 -515.122568194 -515.122568194 Force two-norm initial, final = 0.0226495 3.26223e-05 Force max component initial, final = 0.0179197 2.78601e-05 Final line search alpha, max atom move = 1 2.78601e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67261 | 0.67261 | 0.67261 | 0.0 | 86.74 Neigh | 0.0015252 | 0.0015252 | 0.0015252 | 0.0 | 0.20 Comm | 0.025895 | 0.025895 | 0.025895 | 0.0 | 3.34 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.05 Other | | 0.07493 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 327946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327946 -515.13567 -515.13567 -62.920552 63.126488 -19.480791 -232.40735 -515.13567 0 328000 -515.13583 -515.13583 3.8350587 3.1864482 3.746582 4.5721458 -515.13583 0 328100 -515.13584 -515.13584 -0.19958506 0.41056007 -0.78481665 -0.22449861 -515.13584 0 328200 -515.13584 -515.13584 -0.0048753776 0.015064877 -0.0019587676 -0.027732242 -515.13584 0 328300 -515.13584 -515.13584 -1.1516068e-05 -4.5218375e-07 -7.8914413e-06 -2.620458e-05 -515.13584 0 328307 -515.13584 -515.13584 2.649414e-06 2.7084446e-05 -2.3451945e-05 4.3157408e-06 -515.13584 0 Loop time of 0.717349 on 1 procs for 361 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.13566523 -515.135838288 -515.135838288 Force two-norm initial, final = 0.200666 2.72898e-07 Force max component initial, final = 0.184239 5.90391e-08 Final line search alpha, max atom move = 1 5.90391e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60684 | 0.60684 | 0.60684 | 0.0 | 84.59 Neigh | 0.013957 | 0.013957 | 0.013957 | 0.0 | 1.95 Comm | 0.010195 | 0.010195 | 0.010195 | 0.0 | 1.42 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.05 Other | | 0.0859 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 328307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328307 -515.1625 -515.1625 -188.8528 -51.771573 -28.97666 -485.81018 -515.1625 0 328400 -515.16327 -515.16327 4.8322447 6.6461116 1.7226694 6.1279531 -515.16327 0 328500 -515.16328 -515.16328 1.0245406 1.062002 -0.1062651 2.117885 -515.16328 0 328600 -515.16328 -515.16328 -0.15543573 -0.25498488 -0.063177576 -0.14814474 -515.16328 0 328657 -515.16328 -515.16328 0.002071389 0.0068861597 -0.0026653919 0.0019933992 -515.16328 0 Loop time of 0.725774 on 1 procs for 350 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.162501123 -515.163279103 -515.163279103 Force two-norm initial, final = 0.408032 8.37529e-06 Force max component initial, final = 0.3851 5.45789e-06 Final line search alpha, max atom move = 1 5.45789e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65114 | 0.65114 | 0.65114 | 0.0 | 89.72 Neigh | 0.019969 | 0.019969 | 0.019969 | 0.0 | 2.75 Comm | 0.010798 | 0.010798 | 0.010798 | 0.0 | 1.49 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.05 Other | | 0.04348 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328657 -515.20479 -515.20479 -225.95219 27.603887 -33.413006 -672.04746 -515.20479 0 328700 -515.20625 -515.20625 10.128643 18.36109 -33.183357 45.208197 -515.20625 0 328800 -515.20632 -515.20632 -1.1718542 -0.67021683 -3.5314998 0.68615389 -515.20632 0 328900 -515.20632 -515.20632 -1.4148454 -1.2409669 -3.1233574 0.11978823 -515.20632 0 329000 -515.20632 -515.20632 -0.082714325 -0.22548425 -0.0046653803 -0.017993344 -515.20632 0 329063 -515.20632 -515.20632 -0.0023354768 -0.0048146216 -0.0061209407 0.0039291319 -515.20632 0 Loop time of 0.877389 on 1 procs for 406 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.204789309 -515.206318775 -515.206318775 Force two-norm initial, final = 0.562436 7.80503e-06 Force max component initial, final = 0.532647 4.85034e-06 Final line search alpha, max atom move = 1 4.85034e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72391 | 0.72391 | 0.72391 | 0.0 | 82.51 Neigh | 0.060118 | 0.060118 | 0.060118 | 0.0 | 6.85 Comm | 0.012791 | 0.012791 | 0.012791 | 0.0 | 1.46 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.01 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.05 Other | | 0.08006 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 55 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329063 -515.26165 -515.26165 -257.17324 106.32904 -36.635017 -841.21374 -515.26165 0 329100 -515.26391 -515.26391 11.620559 87.441399 17.698284 -70.278005 -515.26391 0 329200 -515.2641 -515.2641 -43.16349 -55.424665 -40.623404 -33.442402 -515.2641 0 329300 -515.26411 -515.26411 -0.57177171 0.4693849 3.3119355 -5.4966356 -515.26411 0 329400 -515.26411 -515.26411 1.2032355 3.6313058 0.89759192 -0.91919126 -515.26411 0 329500 -515.26411 -515.26411 -0.65002468 -1.6522681 -0.011720927 -0.28608503 -515.26411 0 329600 -515.26411 -515.26411 -0.11123044 -0.10658945 -0.077528622 -0.14957325 -515.26411 0 329700 -515.26411 -515.26411 -0.20630889 0.03904014 -0.24628424 -0.41168257 -515.26411 0 329800 -515.26411 -515.26411 -0.17297664 -0.3563688 -0.15725776 -0.0053033656 -515.26411 0 329847 -515.26411 -515.26411 0.010203419 -0.0024108595 0.019122895 0.01389822 -515.26411 0 Loop time of 1.61084 on 1 procs for 784 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.26164582 -515.264107581 -515.264107581 Force two-norm initial, final = 0.709062 1.95577e-05 Force max component initial, final = 0.666596 1.515e-05 Final line search alpha, max atom move = 1 1.515e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3627 | 1.3627 | 1.3627 | 0.0 | 84.60 Neigh | 0.085834 | 0.085834 | 0.085834 | 0.0 | 5.33 Comm | 0.02382 | 0.02382 | 0.02382 | 0.0 | 1.48 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.05 Other | | 0.1375 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329847 -515.33189 -515.33189 -283.86356 173.88219 -37.641922 -987.83094 -515.33189 0 329900 -515.33526 -515.33526 10.4984 8.784872 16.930375 5.7799539 -515.33526 0 330000 -515.33538 -515.33538 1.6301498 2.8149116 7.6249923 -5.5494544 -515.33538 0 330100 -515.33538 -515.33538 1.2073886 2.2401787 1.143203 0.23878395 -515.33538 0 330200 -515.33538 -515.33538 -0.16868738 1.8875734 -0.1448219 -2.2488136 -515.33538 0 330300 -515.33538 -515.33538 -0.27168665 -0.3378766 -0.50141351 0.024230156 -515.33538 0 330400 -515.33538 -515.33538 -0.07128128 -0.18316028 0.069266828 -0.099950386 -515.33538 0 330493 -515.33538 -515.33538 0.0057088061 -0.00037961236 0.0031567959 0.014349235 -515.33538 0 Loop time of 0.872756 on 1 procs for 646 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.331885473 -515.335379695 -515.335379695 Force two-norm initial, final = 0.838909 1.47322e-05 Force max component initial, final = 0.782601 1.13689e-05 Final line search alpha, max atom move = 1 1.13689e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72234 | 0.72234 | 0.72234 | 0.0 | 82.77 Neigh | 0.065064 | 0.065064 | 0.065064 | 0.0 | 7.46 Comm | 0.022363 | 0.022363 | 0.022363 | 0.0 | 2.56 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.08 Other | | 0.06213 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 97 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 : 330493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330493 -515.41383 -515.41383 -332.28945 173.61726 -50.474193 -1120.0114 -515.41383 0 330500 -515.41702 -515.41702 39.653485 -81.738601 61.989051 138.71001 -515.41702 0 330600 -515.41846 -515.41846 1.1275367 -0.46946851 0.63385605 3.2182226 -515.41846 0 330700 -515.41848 -515.41848 0.275617 0.37783191 0.2991052 0.1499139 -515.41848 0 330800 -515.41848 -515.41848 0.64147315 -0.37578582 0.86389979 1.4363055 -515.41848 0 330900 -515.41848 -515.41848 -0.00095597941 -0.00070857554 -0.0009123064 -0.0012470563 -515.41848 0 331000 -515.41848 -515.41848 -1.7257103e-05 4.8390363e-06 -6.689526e-05 1.0284916e-05 -515.41848 0 331100 -515.41848 -515.41848 6.0937223e-09 2.5711815e-08 2.8189369e-08 -3.5620017e-08 -515.41848 0 331134 -515.41848 -515.41848 6.4555617e-10 -9.4204454e-10 1.2894758e-09 1.5892373e-09 -515.41848 0 Loop time of 0.867968 on 1 procs for 641 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.413830355 -515.418475776 -515.418475776 Force two-norm initial, final = 0.949631 5.2001e-12 Force max component initial, final = 0.887093 1.51916e-12 Final line search alpha, max atom move = 1 1.51916e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71918 | 0.71918 | 0.71918 | 0.0 | 82.86 Neigh | 0.048252 | 0.048252 | 0.048252 | 0.0 | 5.56 Comm | 0.034701 | 0.034701 | 0.034701 | 0.0 | 4.00 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.09 Other | | 0.06488 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 331134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331134 -515.50688 -515.50688 -368.57698 161.4357 -61.761923 -1205.4047 -515.50688 0 331200 -515.51226 -515.51226 15.211251 -104.40361 123.02512 27.012243 -515.51226 0 331300 -515.51241 -515.51241 6.0034101 10.777529 0.41960509 6.8130967 -515.51241 0 331400 -515.51241 -515.51241 0.45277917 -2.2532541 -0.43406004 4.0456516 -515.51241 0 331500 -515.51241 -515.51241 0.057505804 0.14583628 -0.026112545 0.052793678 -515.51241 0 331600 -515.51241 -515.51241 0.052925031 0.089091807 0.0298887 0.039794586 -515.51241 0 331612 -515.51241 -515.51241 0.00483572 0.0036385569 0.01083685 3.1753003e-05 -515.51241 0 Loop time of 0.626176 on 1 procs for 478 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.506876212 -515.512413882 -515.512413882 Force two-norm initial, final = 1.02127 2.36837e-05 Force max component initial, final = 0.954442 8.57808e-06 Final line search alpha, max atom move = 1 8.57808e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48297 | 0.48297 | 0.48297 | 0.0 | 77.13 Neigh | 0.059107 | 0.059107 | 0.059107 | 0.0 | 9.44 Comm | 0.017511 | 0.017511 | 0.017511 | 0.0 | 2.80 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.08 Other | | 0.06597 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 110 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 : 331612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331612 -515.60593 -515.60593 -458.43657 123.11106 -109.08214 -1389.3386 -515.60593 0 331700 -515.61255 -515.61255 -8.7597247 -5.6082627 -6.901492 -13.76942 -515.61255 0 331800 -515.61262 -515.61262 -0.44885478 0.86280672 -0.66021053 -1.5491605 -515.61262 0 331900 -515.61262 -515.61262 0.27677619 0.20082483 0.16887257 0.46063118 -515.61262 0 332000 -515.61262 -515.61262 -0.14363709 1.1204672 -0.11798292 -1.4333956 -515.61262 0 332100 -515.61262 -515.61262 -0.019401876 0.00013456685 0.054714461 -0.11305465 -515.61262 0 332107 -515.61262 -515.61262 -0.07459529 -0.028791998 -0.17018558 -0.024808295 -515.61262 0 Loop time of 0.722757 on 1 procs for 495 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.605932739 -515.612617866 -515.612617866 Force two-norm initial, final = 1.16438 0.000141025 Force max component initial, final = 1.09973 0.000134663 Final line search alpha, max atom move = 1 0.000134663 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6137 | 0.6137 | 0.6137 | 0.0 | 84.91 Neigh | 0.039129 | 0.039129 | 0.039129 | 0.0 | 5.41 Comm | 0.018056 | 0.018056 | 0.018056 | 0.0 | 2.50 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.08 Other | | 0.0512 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 80 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332107 -515.70619 -515.70619 -492.90998 94.638068 -105.24826 -1468.1198 -515.70619 0 332200 -515.71286 -515.71286 9.1229871 0.88572896 12.98022 13.503012 -515.71286 0 332300 -515.71289 -515.71289 -6.1675135 -3.378064 -6.2928015 -8.8316749 -515.71289 0 332400 -515.71289 -515.71289 0.092383159 3.9563786 -1.6559956 -2.0232335 -515.71289 0 332500 -515.71289 -515.71289 -0.11525404 -0.30171566 -0.20517331 0.16112687 -515.71289 0 332600 -515.71289 -515.71289 -0.075927254 0.085477451 -0.2653848 -0.047874408 -515.71289 0 332700 -515.71289 -515.71289 -0.0049622007 -0.011717888 -0.0024101281 -0.00075858591 -515.71289 0 332759 -515.71289 -515.71289 0.010954734 0.02255073 0.0061356499 0.0041778226 -515.71289 0 Loop time of 0.723345 on 1 procs for 652 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 = -515.706192453 -515.712891007 -515.712891007 Force two-norm initial, final = 1.22039 1.93713e-05 Force max component initial, final = 1.16164 1.78338e-05 Final line search alpha, max atom move = 1 1.78338e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59017 | 0.59017 | 0.59017 | 0.0 | 81.59 Neigh | 0.03942 | 0.03942 | 0.03942 | 0.0 | 5.45 Comm | 0.020757 | 0.020757 | 0.020757 | 0.0 | 2.87 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.10 Other | | 0.07215 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 85 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332759 -515.79665 -515.79665 -432.51963 74.598839 -73.877009 -1298.2807 -515.79665 0 332800 -515.80146 -515.80146 117.52638 172.53363 134.1484 45.897115 -515.80146 0 332900 -515.80171 -515.80171 -7.6460876 -14.55733 2.7186357 -11.099568 -515.80171 0 333000 -515.80172 -515.80172 0.042500044 0.14702508 0.02621077 -0.045735717 -515.80172 0 333084 -515.80172 -515.80172 -0.071437299 -0.06787977 -0.042009872 -0.10442226 -515.80172 0 Loop time of 0.472341 on 1 procs for 325 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.79665096 -515.801721931 -515.801721931 Force two-norm initial, final = 1.07667 0.000130216 Force max component initial, final = 1.02688 8.26043e-05 Final line search alpha, max atom move = 1 8.26043e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35452 | 0.35452 | 0.35452 | 0.0 | 75.06 Neigh | 0.057582 | 0.057582 | 0.057582 | 0.0 | 12.19 Comm | 0.027601 | 0.027601 | 0.027601 | 0.0 | 5.84 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.07 Other | | 0.03222 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 333084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333084 -515.86402 -515.86402 -310.44542 36.262086 -27.899799 -939.69854 -515.86402 0 333100 -515.86622 -515.86622 38.208046 30.645062 54.144401 29.834674 -515.86622 0 333200 -515.86662 -515.86662 4.1256719 7.3152526 -32.505798 37.567561 -515.86662 0 333300 -515.86662 -515.86662 -2.6224444 -1.7966039 -2.4083895 -3.66234 -515.86662 0 333400 -515.86662 -515.86662 2.5459639 3.9037712 3.4506588 0.28346159 -515.86662 0 333500 -515.86662 -515.86662 0.26691135 0.12427963 0.37057169 0.30588274 -515.86662 0 333544 -515.86662 -515.86662 -0.055219964 -0.060730302 -0.047886937 -0.057042653 -515.86662 0 Loop time of 1.09714 on 1 procs for 460 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.864016676 -515.866622574 -515.866622574 Force two-norm initial, final = 0.777933 9.39472e-05 Force max component initial, final = 0.743036 4.80052e-05 Final line search alpha, max atom move = 1 4.80052e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79939 | 0.79939 | 0.79939 | 0.0 | 72.86 Neigh | 0.12616 | 0.12616 | 0.12616 | 0.0 | 11.50 Comm | 0.017638 | 0.017638 | 0.017638 | 0.0 | 1.61 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.05 Other | | 0.1533 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 333544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333544 -515.89671 -515.89671 -154.13464 -29.020906 30.218039 -463.60104 -515.89671 0 333600 -515.89728 -515.89728 -2.7871536 -14.179938 -6.3826032 12.20108 -515.89728 0 333700 -515.8973 -515.8973 1.3289972 2.8221408 0.63694385 0.52790683 -515.8973 0 333800 -515.8973 -515.8973 -0.76548291 0.21911288 -0.041554915 -2.4740067 -515.8973 0 333900 -515.8973 -515.8973 0.9025006 2.769444 1.8157694 -1.8777116 -515.8973 0 333988 -515.8973 -515.8973 -0.0086521946 -0.01471199 -0.0058109282 -0.0054336658 -515.8973 0 Loop time of 0.949882 on 1 procs for 444 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.896710547 -515.897298839 -515.897298839 Force two-norm initial, final = 0.383537 1.77259e-05 Force max component initial, final = 0.366501 1.16291e-05 Final line search alpha, max atom move = 1 1.16291e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.814 | 0.814 | 0.814 | 0.0 | 85.70 Neigh | 0.048204 | 0.048204 | 0.048204 | 0.0 | 5.07 Comm | 0.013798 | 0.013798 | 0.013798 | 0.0 | 1.45 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.05 Other | | 0.07333 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 333988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333988 -515.88901 -515.88901 20.584711 -106.49484 93.293575 74.955394 -515.88901 0 334000 -515.88904 -515.88904 -1.9067254 -0.2035919 -1.7327594 -3.7838248 -515.88904 0 334100 -515.88905 -515.88905 0.26888615 0.25732626 0.033758839 0.51557334 -515.88905 0 334200 -515.88905 -515.88905 0.15717953 0.035663766 0.090493307 0.3453815 -515.88905 0 334300 -515.88905 -515.88905 0.10017811 -0.079730134 0.31081757 0.069446897 -515.88905 0 334400 -515.88905 -515.88905 0.0082064509 -0.057188309 0.11577917 -0.033971509 -515.88905 0 334458 -515.88905 -515.88905 3.1845489e-05 5.807584e-05 4.8994946e-05 -1.153432e-05 -515.88905 0 Loop time of 0.893483 on 1 procs for 470 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.88901093 -515.889048547 -515.889048547 Force two-norm initial, final = 0.130306 2.32907e-07 Force max component initial, final = 0.0841815 4.77547e-08 Final line search alpha, max atom move = 1 4.77547e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82899 | 0.82899 | 0.82899 | 0.0 | 92.78 Neigh | 0.002852 | 0.002852 | 0.002852 | 0.0 | 0.32 Comm | 0.012479 | 0.012479 | 0.012479 | 0.0 | 1.40 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.06 Other | | 0.04853 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334458 -515.84338 -515.84338 182.48617 -184.9843 142.53798 589.90483 -515.84338 0 334500 -515.84448 -515.84448 25.309495 -1.4546185 40.216032 37.16707 -515.84448 0 334600 -515.84452 -515.84452 0.59875222 -4.6480596 1.6261823 4.8181339 -515.84452 0 334700 -515.84452 -515.84452 0.098006521 0.11997743 0.047272675 0.12676946 -515.84452 0 334800 -515.84452 -515.84452 0.0021566376 0.059976289 -0.014740581 -0.038765795 -515.84452 0 334900 -515.84452 -515.84452 0.0002311894 0.00044168487 0.00039187987 -0.00013999655 -515.84452 0 335000 -515.84452 -515.84452 6.3514865e-06 -6.256738e-05 6.0921884e-05 2.0699956e-05 -515.84452 0 335100 -515.84452 -515.84452 2.6588033e-08 -4.8459289e-08 1.3478368e-07 -6.5602946e-09 -515.84452 0 335126 -515.84452 -515.84452 2.1872067e-09 4.9168122e-10 6.0550267e-09 1.4912064e-11 -515.84452 0 Loop time of 1.28812 on 1 procs for 668 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.843382616 -515.844524577 -515.844524577 Force two-norm initial, final = 0.52747 7.82425e-12 Force max component initial, final = 0.466312 4.78665e-12 Final line search alpha, max atom move = 1 4.78665e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1161 | 1.1161 | 1.1161 | 0.0 | 86.64 Neigh | 0.042567 | 0.042567 | 0.042567 | 0.0 | 3.30 Comm | 0.027309 | 0.027309 | 0.027309 | 0.0 | 2.12 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.06 Other | | 0.1013 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 335126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335126 -515.77017 -515.77017 271.99217 -288.1703 123.00082 981.146 -515.77017 0 335200 -515.77308 -515.77308 5.5812399 -4.7589725 5.3400747 16.162618 -515.77308 0 335300 -515.7731 -515.7731 -2.7439178 -1.1675209 -2.5845211 -4.4797115 -515.7731 0 335400 -515.7731 -515.7731 2.0656611 1.5788177 2.3647326 2.2534331 -515.7731 0 335500 -515.7731 -515.7731 -2.4791227 -1.5482524 -4.0421222 -1.8469934 -515.7731 0 335567 -515.7731 -515.7731 -0.084561819 0.022661929 -0.092429366 -0.18391802 -515.7731 0 Loop time of 0.903465 on 1 procs for 441 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.770171395 -515.773104504 -515.773104504 Force two-norm initial, final = 0.855497 0.000175984 Force max component initial, final = 0.775674 0.000145383 Final line search alpha, max atom move = 1 0.000145383 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74756 | 0.74756 | 0.74756 | 0.0 | 82.74 Neigh | 0.054172 | 0.054172 | 0.054172 | 0.0 | 6.00 Comm | 0.032609 | 0.032609 | 0.032609 | 0.0 | 3.61 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.01 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.05 Other | | 0.06861 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 335567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335567 -515.6819 -515.6819 379.19743 -284.84474 156.4521 1265.9849 -515.6819 0 335600 -515.68616 -515.68616 -162.94341 -74.997884 -329.00975 -84.822601 -515.68616 0 335700 -515.68656 -515.68656 4.5539471 4.2648805 5.6726178 3.7243431 -515.68656 0 335800 -515.68656 -515.68656 -1.243775 -1.9730729 -0.97950601 -0.77874599 -515.68656 0 335900 -515.68656 -515.68656 0.62173489 0.47268266 0.68892225 0.70359975 -515.68656 0 336000 -515.68656 -515.68656 0.061148559 0.074378197 0.085023754 0.024043726 -515.68656 0 336072 -515.68656 -515.68656 0.00042366126 -2.4709877e-05 0.00021647299 0.0010792207 -515.68656 0 Loop time of 1.04154 on 1 procs for 505 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.681899172 -515.686561324 -515.686561324 Force two-norm initial, final = 1.0854 2.29509e-06 Force max component initial, final = 1.00104 8.53251e-07 Final line search alpha, max atom move = 1 8.53251e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85603 | 0.85603 | 0.85603 | 0.0 | 82.19 Neigh | 0.068651 | 0.068651 | 0.068651 | 0.0 | 6.59 Comm | 0.032724 | 0.032724 | 0.032724 | 0.0 | 3.14 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.05 Other | | 0.08348 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 336072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336072 -515.62791 -515.62791 328.86358 95.921274 -49.382616 940.05208 -515.62791 0 336100 -515.63013 -515.63013 31.783889 38.917985 174.14547 -117.71179 -515.63013 0 336200 -515.6303 -515.6303 -1.8657904 -1.1014848 5.4947056 -9.9905919 -515.6303 0 336300 -515.63031 -515.63031 -3.7394741 0.052370363 -7.3424158 -3.9283769 -515.63031 0 336400 -515.63031 -515.63031 -0.10395879 -0.13321096 -0.11161155 -0.067053857 -515.63031 0 336500 -515.63031 -515.63031 6.1019545e-05 7.7225924e-05 -0.00030752361 0.00041335632 -515.63031 0 336600 -515.63031 -515.63031 1.1489348e-06 1.1076505e-06 1.0262742e-06 1.3128798e-06 -515.63031 0 336668 -515.63031 -515.63031 1.0931891e-07 -7.3305569e-08 5.1570839e-08 3.4969146e-07 -515.63031 0 Loop time of 0.919662 on 1 procs for 596 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.627911112 -515.630305734 -515.630305734 Force two-norm initial, final = 0.782883 2.86645e-10 Force max component initial, final = 0.743508 2.76562e-10 Final line search alpha, max atom move = 1 2.76562e-10 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75542 | 0.75542 | 0.75542 | 0.0 | 82.14 Neigh | 0.063597 | 0.063597 | 0.063597 | 0.0 | 6.92 Comm | 0.033701 | 0.033701 | 0.033701 | 0.0 | 3.66 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.07 Other | | 0.06624 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 71 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336668 -515.52928 -515.52928 466.68329 -221.82093 132.66251 1489.2083 -515.52928 0 336700 -515.53507 -515.53507 -67.359852 -6.0646526 -24.800054 -171.21485 -515.53507 0 336800 -515.53552 -515.53552 -0.69852523 0.12002532 -4.9871768 2.7715758 -515.53552 0 336900 -515.53552 -515.53552 0.071900141 -0.014500985 -0.0040836529 0.23428506 -515.53552 0 337000 -515.53552 -515.53552 0.0081027423 0.011597239 0.0047119896 0.007998998 -515.53552 0 337100 -515.53552 -515.53552 -0.00042775208 -0.00045185525 -0.00039956132 -0.00043183968 -515.53552 0 337142 -515.53552 -515.53552 -4.9521746e-06 -6.4074986e-06 -6.3752277e-06 -2.0737975e-06 -515.53552 0 Loop time of 0.516179 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 = -515.529277317 -515.535522551 -515.535522551 Force two-norm initial, final = 1.25494 1.10036e-08 Force max component initial, final = 1.17811 5.07138e-09 Final line search alpha, max atom move = 1 5.07138e-09 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42255 | 0.42255 | 0.42255 | 0.0 | 81.86 Neigh | 0.034651 | 0.034651 | 0.034651 | 0.0 | 6.71 Comm | 0.015595 | 0.015595 | 0.015595 | 0.0 | 3.02 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.10 Other | | 0.04279 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337142 -515.44196 -515.44196 480.78702 -151.75579 137.13436 1456.9825 -515.44196 0 337200 -515.44779 -515.44779 -4.7839368 -11.018014 -12.000698 8.6669013 -515.44779 0 337300 -515.44791 -515.44791 -0.096167559 -1.1552327 -2.2776229 3.1443529 -515.44791 0 337400 -515.44791 -515.44791 -0.096369228 -2.4264207 4.1957123 -2.0583994 -515.44791 0 337500 -515.44791 -515.44791 -0.36979774 -0.489661 -0.28255235 -0.33717986 -515.44791 0 337558 -515.44791 -515.44791 0.089971531 0.064656986 0.029187652 0.17606996 -515.44791 0 Loop time of 0.576192 on 1 procs for 416 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.441955532 -515.447912261 -515.447912261 Force two-norm initial, final = 1.22076 0.000151116 Force max component initial, final = 1.15299 0.000139323 Final line search alpha, max atom move = 1 0.000139323 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47997 | 0.47997 | 0.47997 | 0.0 | 83.30 Neigh | 0.034121 | 0.034121 | 0.034121 | 0.0 | 5.92 Comm | 0.012847 | 0.012847 | 0.012847 | 0.0 | 2.23 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.07 Other | | 0.04881 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 337558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337558 -515.36765 -515.36765 428.61472 -149.18143 114.42537 1320.6002 -515.36765 0 337600 -515.37221 -515.37221 -4.5158654 30.68074 -19.620566 -24.607771 -515.37221 0 337700 -515.37248 -515.37248 -7.379941 -4.3259673 -19.097687 1.2838307 -515.37248 0 337800 -515.37248 -515.37248 1.0602248 1.1622596 -0.87445797 2.8928729 -515.37248 0 337900 -515.37248 -515.37248 -0.10870066 0.40624338 -0.14973681 -0.58260855 -515.37248 0 338000 -515.37248 -515.37248 0.00057780103 -0.0021476924 0.0052754821 -0.0013943866 -515.37248 0 338092 -515.37248 -515.37248 -3.187056e-07 1.9367162e-05 1.3235452e-05 -3.355873e-05 -515.37248 0 Loop time of 1.1477 on 1 procs for 534 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.367653177 -515.37248482 -515.37248482 Force two-norm initial, final = 1.10485 5.09887e-08 Force max component initial, final = 1.04543 2.65641e-08 Final line search alpha, max atom move = 1 2.65641e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94523 | 0.94523 | 0.94523 | 0.0 | 82.36 Neigh | 0.1016 | 0.1016 | 0.1016 | 0.0 | 8.85 Comm | 0.033095 | 0.033095 | 0.033095 | 0.0 | 2.88 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.05 Other | | 0.06709 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338092 -515.30662 -515.30662 363.44614 -134.42308 88.717941 1136.0436 -515.30662 0 338100 -515.30919 -515.30919 446.73393 151.3015 881.17036 307.72992 -515.30919 0 338200 -515.31014 -515.31014 -8.3994777 -18.21717 -4.1900929 -2.7911702 -515.31014 0 338300 -515.31014 -515.31014 -0.18899355 2.0945796 2.3402432 -5.0018035 -515.31014 0 338400 -515.31014 -515.31014 1.3803938 1.6194309 0.246299 2.2754515 -515.31014 0 338500 -515.31014 -515.31014 -0.021792688 0.053767982 -0.15830831 0.039162269 -515.31014 0 338571 -515.31014 -515.31014 0.00048976329 0.0013872689 0.0009410043 -0.00085898333 -515.31014 0 Loop time of 0.965579 on 1 procs for 479 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.306620098 -515.310140655 -515.310140655 Force two-norm initial, final = 0.94842 4.23636e-06 Force max component initial, final = 0.899617 1.09893e-06 Final line search alpha, max atom move = 1 1.09893e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77425 | 0.77425 | 0.77425 | 0.0 | 80.19 Neigh | 0.053587 | 0.053587 | 0.053587 | 0.0 | 5.55 Comm | 0.048865 | 0.048865 | 0.048865 | 0.0 | 5.06 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.012698 | 0.012698 | 0.012698 | 0.0 | 1.32 Other | | 0.07604 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338571 -515.25977 -515.25977 272.17413 -58.326999 52.324213 822.52519 -515.25977 0 338600 -515.26164 -515.26164 -54.881487 -112.76562 -26.850766 -25.028077 -515.26164 0 338700 -515.26176 -515.26176 -7.6537182 -6.8634979 -19.693177 3.59552 -515.26176 0 338800 -515.26176 -515.26176 0.61945466 1.1596977 0.48639641 0.21226988 -515.26176 0 338900 -515.26176 -515.26176 0.12276513 -0.039182165 0.25247851 0.15499904 -515.26176 0 339000 -515.26176 -515.26176 0.0012189061 -0.0047651363 -0.0029048082 0.011326663 -515.26176 0 339031 -515.26176 -515.26176 -0.00022024661 -0.00021420494 -0.00024636051 -0.00020017438 -515.26176 0 Loop time of 0.984105 on 1 procs for 460 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.259767702 -515.261763272 -515.261763272 Force two-norm initial, final = 0.687392 4.26423e-07 Force max component initial, final = 0.651525 1.95185e-07 Final line search alpha, max atom move = 1 1.95185e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77824 | 0.77824 | 0.77824 | 0.0 | 79.08 Neigh | 0.056 | 0.056 | 0.056 | 0.0 | 5.69 Comm | 0.033872 | 0.033872 | 0.033872 | 0.0 | 3.44 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.05 Other | | 0.1154 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339031 -515.22717 -515.22717 216.73185 32.723848 32.025409 585.44628 -515.22717 0 339100 -515.22822 -515.22822 -18.982146 -36.507461 21.940755 -42.379731 -515.22822 0 339200 -515.22823 -515.22823 -1.2672986 -1.7465623 -2.4156738 0.36034043 -515.22823 0 339300 -515.22823 -515.22823 -0.10367024 -0.2735649 -0.10038337 0.062937557 -515.22823 0 339379 -515.22823 -515.22823 0.065414398 0.15582825 -0.022800557 0.0632155 -515.22823 0 Loop time of 0.726927 on 1 procs for 348 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.227169986 -515.228232339 -515.228232339 Force two-norm initial, final = 0.48968 0.000159605 Force max component initial, final = 0.46383 0.000123477 Final line search alpha, max atom move = 1 0.000123477 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55818 | 0.55818 | 0.55818 | 0.0 | 76.79 Neigh | 0.079458 | 0.079458 | 0.079458 | 0.0 | 10.93 Comm | 0.041787 | 0.041787 | 0.041787 | 0.0 | 5.75 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.05 Other | | 0.04706 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 339379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339379 -515.20935 -515.20935 105.8392 -7.3434144 10.729642 314.13136 -515.20935 0 339400 -515.20963 -515.20963 5.3194645 4.2961402 11.675141 -0.012887583 -515.20963 0 339500 -515.20967 -515.20967 0.61256492 -0.75781226 -0.48935868 3.0848657 -515.20967 0 339600 -515.20967 -515.20967 -0.1129213 -0.090597763 -0.22313016 -0.025035984 -515.20967 0 339700 -515.20967 -515.20967 -0.001583863 -0.0066888864 0.0046611403 -0.0027238429 -515.20967 0 339750 -515.20967 -515.20967 0.00012231165 -0.0018009017 0.0017627963 0.0004050403 -515.20967 0 Loop time of 0.459132 on 1 procs for 371 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.209348546 -515.209674588 -515.209674588 Force two-norm initial, final = 0.263367 2.39601e-06 Force max component initial, final = 0.248918 1.42716e-06 Final line search alpha, max atom move = 1 1.42716e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3662 | 0.3662 | 0.3662 | 0.0 | 79.76 Neigh | 0.019323 | 0.019323 | 0.019323 | 0.0 | 4.21 Comm | 0.012418 | 0.012418 | 0.012418 | 0.0 | 2.70 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.10 Other | | 0.06065 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 339750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339750 -515.20392 -515.20392 19.630796 -15.297432 -5.5605577 79.750379 -515.20392 0 339800 -515.20395 -515.20395 0.32031605 -0.15584935 7.4674692 -6.3506717 -515.20395 0 339900 -515.20395 -515.20395 0.21733765 0.19322642 0.29578139 0.16300515 -515.20395 0 340000 -515.20395 -515.20395 0.00034962797 0.0004046084 0.00072182454 -7.7549028e-05 -515.20395 0 340038 -515.20395 -515.20395 0.00013141216 -0.00089009388 0.0017188002 -0.00043446978 -515.20395 0 Loop time of 0.631987 on 1 procs for 288 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.203923629 -515.203947251 -515.203947251 Force two-norm initial, final = 0.0686 1.59243e-06 Force max component initial, final = 0.0631997 1.36213e-06 Final line search alpha, max atom move = 1 1.36213e-06 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55594 | 0.55594 | 0.55594 | 0.0 | 87.97 Neigh | 0.012251 | 0.012251 | 0.012251 | 0.0 | 1.94 Comm | 0.0084925 | 0.0084925 | 0.0084925 | 0.0 | 1.34 Output | 0.014273 | 0.014273 | 0.014273 | 0.0 | 2.26 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.05 Other | | 0.04071 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 340038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340038 -515.2109 -515.2109 -37.554944 39.205303 -19.965673 -131.90446 -515.2109 0 340100 -515.21095 -515.21095 11.557196 13.596704 11.860588 9.2142968 -515.21095 0 340200 -515.21095 -515.21095 -0.10076145 -0.00091694008 -0.14382227 -0.15754513 -515.21095 0 340300 -515.21095 -515.21095 -0.060603164 -0.095280932 0.0017938566 -0.088322417 -515.21095 0 340396 -515.21095 -515.21095 -0.097927173 -0.15300917 -0.006155376 -0.13461697 -515.21095 0 Loop time of 0.444802 on 1 procs for 358 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.210897428 -515.210950852 -515.210950852 Force two-norm initial, final = 0.115043 0.000164769 Force max component initial, final = 0.104532 0.000121251 Final line search alpha, max atom move = 1 0.000121251 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36826 | 0.36826 | 0.36826 | 0.0 | 82.79 Neigh | 0.031583 | 0.031583 | 0.031583 | 0.0 | 7.10 Comm | 0.010565 | 0.010565 | 0.010565 | 0.0 | 2.38 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.09 Other | | 0.03392 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 340396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340396 -515.2306 -515.2306 -130.11216 7.6572968 -35.638275 -362.3555 -515.2306 0 340400 -515.23085 -515.23085 -267.41996 -268.40717 -153.46162 -380.39108 -515.23085 0 340500 -515.23102 -515.23102 14.536294 13.222016 25.508333 4.8785348 -515.23102 0 340600 -515.23102 -515.23102 -0.32246841 1.1523087 -1.0950901 -1.0246238 -515.23102 0 340700 -515.23102 -515.23102 -0.28435857 0.15412861 -1.3846682 0.37746387 -515.23102 0 340800 -515.23102 -515.23102 -0.022785958 -0.079454503 -0.24257777 0.25367439 -515.23102 0 340832 -515.23102 -515.23102 -0.009449172 -0.016557362 0.0010536691 -0.012843823 -515.23102 0 Loop time of 0.634262 on 1 procs for 436 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.230595202 -515.231023654 -515.231023654 Force two-norm initial, final = 0.303586 2.98543e-05 Force max component initial, final = 0.287152 1.31196e-05 Final line search alpha, max atom move = 1 1.31196e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51338 | 0.51338 | 0.51338 | 0.0 | 80.94 Neigh | 0.037117 | 0.037117 | 0.037117 | 0.0 | 5.85 Comm | 0.015051 | 0.015051 | 0.015051 | 0.0 | 2.37 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.08 Other | | 0.06812 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 340832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340832 -515.26527 -515.26527 -212.73382 -8.607397 -49.538122 -580.05593 -515.26527 0 340900 -515.26638 -515.26638 11.190289 10.424177 24.560911 -1.414222 -515.26638 0 341000 -515.2664 -515.2664 -1.1815022 -2.6411056 5.1149396 -6.0183406 -515.2664 0 341100 -515.2664 -515.2664 -0.093110436 -0.033638743 0.025068394 -0.27076096 -515.2664 0 341200 -515.2664 -515.2664 -0.13082657 -0.1694635 -0.15709731 -0.065918894 -515.2664 0 341300 -515.2664 -515.2664 -5.0094684e-05 0.00028783017 -0.00084030358 0.00040218936 -515.2664 0 341400 -515.2664 -515.2664 -2.0211549e-06 7.5446389e-06 -2.22248e-06 -1.1385624e-05 -515.2664 0 341500 -515.2664 -515.2664 -5.6743945e-08 -4.8241056e-08 -4.9145876e-08 -7.2844902e-08 -515.2664 0 341552 -515.2664 -515.2664 -8.7562744e-09 -2.2903852e-08 5.8324472e-09 -9.1974183e-09 -515.2664 0 Loop time of 0.9418 on 1 procs for 720 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.265266908 -515.26639526 -515.26639526 Force two-norm initial, final = 0.486032 2.11567e-11 Force max component initial, final = 0.459621 1.81453e-11 Final line search alpha, max atom move = 1 1.81453e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81189 | 0.81189 | 0.81189 | 0.0 | 86.21 Neigh | 0.031081 | 0.031081 | 0.031081 | 0.0 | 3.30 Comm | 0.022723 | 0.022723 | 0.022723 | 0.0 | 2.41 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.08 Other | | 0.07518 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 341552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341552 -515.31467 -515.31467 -244.23398 78.667781 -59.816413 -751.5533 -515.31467 0 341600 -515.31654 -515.31654 23.191352 33.779364 13.821561 21.973132 -515.31654 0 341700 -515.31662 -515.31662 -5.1705566 -4.6039682 -7.472468 -3.4352335 -515.31662 0 341800 -515.31662 -515.31662 -1.1465259 0.828681 -3.1234991 -1.1447595 -515.31662 0 341900 -515.31662 -515.31662 -0.64484623 -1.899482 -0.00091150869 -0.034145201 -515.31662 0 342000 -515.31662 -515.31662 -0.054099522 -0.1250565 0.034343269 -0.071585331 -515.31662 0 342018 -515.31662 -515.31662 -0.12161023 -0.14964146 -0.021562409 -0.19362681 -515.31662 0 Loop time of 0.791146 on 1 procs for 466 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.314671041 -515.316618668 -515.316618668 Force two-norm initial, final = 0.633243 0.000235818 Force max component initial, final = 0.595408 0.000153404 Final line search alpha, max atom move = 1 0.000153404 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61313 | 0.61313 | 0.61313 | 0.0 | 77.50 Neigh | 0.10503 | 0.10503 | 0.10503 | 0.0 | 13.28 Comm | 0.016042 | 0.016042 | 0.016042 | 0.0 | 2.03 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.07 Other | | 0.05633 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342018 -515.37743 -515.37743 -271.98661 153.86281 -68.658409 -901.16424 -515.37743 0 342100 -515.38029 -515.38029 18.115338 2.3988751 38.764215 13.182924 -515.38029 0 342200 -515.38032 -515.38032 -0.50757856 -0.68078923 -1.6153752 0.77342875 -515.38032 0 342300 -515.38032 -515.38032 0.55383267 0.19505273 0.18125495 1.2851903 -515.38032 0 342400 -515.38032 -515.38032 0.096018422 0.24686524 0.017809291 0.023380736 -515.38032 0 342500 -515.38032 -515.38032 0.10335653 -0.083490315 0.06307546 0.33048444 -515.38032 0 342600 -515.38032 -515.38032 0.037991801 0.061918239 -0.015668848 0.067726013 -515.38032 0 342700 -515.38032 -515.38032 0.041995778 -0.017556947 0.067239648 0.076304633 -515.38032 0 342800 -515.38032 -515.38032 0.0054528916 0.023747601 0.0058204735 -0.013209399 -515.38032 0 342846 -515.38032 -515.38032 0.00010516888 6.7841817e-05 0.00012866531 0.00011899952 -515.38032 0 Loop time of 0.936493 on 1 procs for 828 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.377434712 -515.380316135 -515.380316135 Force two-norm initial, final = 0.766079 2.17092e-07 Force max component initial, final = 0.713788 1.0189e-07 Final line search alpha, max atom move = 1 1.0189e-07 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78897 | 0.78897 | 0.78897 | 0.0 | 84.25 Neigh | 0.032772 | 0.032772 | 0.032772 | 0.0 | 3.50 Comm | 0.026122 | 0.026122 | 0.026122 | 0.0 | 2.79 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.09 Other | | 0.08757 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342846 -515.45181 -515.45181 -323.82207 155.80996 -89.684535 -1037.5916 -515.45181 0 342900 -515.45564 -515.45564 -77.114367 -73.494312 -128.28581 -29.562977 -515.45564 0 343000 -515.45575 -515.45575 1.0402158 2.0436989 1.1631904 -0.086241912 -515.45575 0 343100 -515.45575 -515.45575 -0.68215363 0.87477404 -0.39046166 -2.5307733 -515.45575 0 343200 -515.45575 -515.45575 -0.32999204 -0.28743793 -0.33261385 -0.36992434 -515.45575 0 343300 -515.45575 -515.45575 -0.054871831 -0.086391424 -0.11752444 0.03930037 -515.45575 0 343400 -515.45575 -515.45575 -0.090137475 -0.028872197 -0.094843288 -0.14669694 -515.45575 0 343500 -515.45575 -515.45575 -0.03078315 -0.020603626 -0.014675569 -0.057070255 -515.45575 0 343537 -515.45575 -515.45575 0.016133207 0.0031492686 0.036064911 0.0091854401 -515.45575 0 Loop time of 1.27485 on 1 procs for 691 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.451805586 -515.455754065 -515.455754065 Force two-norm initial, final = 0.881223 4.16319e-05 Force max component initial, final = 0.821656 2.85519e-05 Final line search alpha, max atom move = 1 2.85519e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1248 | 1.1248 | 1.1248 | 0.0 | 88.23 Neigh | 0.035968 | 0.035968 | 0.035968 | 0.0 | 2.82 Comm | 0.033818 | 0.033818 | 0.033818 | 0.0 | 2.65 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.06 Other | | 0.07939 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 343537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343537 -515.53708 -515.53708 -357.8813 155.71435 -105.57741 -1123.7808 -515.53708 0 343600 -515.54172 -515.54172 -3.4724559 2.3870743 37.613559 -50.418001 -515.54172 0 343700 -515.54185 -515.54185 1.2205834 8.7891586 -1.4261908 -3.7012175 -515.54185 0 343800 -515.54185 -515.54185 2.1527978 0.10680247 3.3069492 3.0446419 -515.54185 0 343900 -515.54185 -515.54185 0.014930485 -0.0083403737 -0.039661337 0.092793167 -515.54185 0 343949 -515.54185 -515.54185 -0.095424852 -0.1157293 -0.094621475 -0.075923783 -515.54185 0 Loop time of 0.495567 on 1 procs for 412 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 = -515.537077208 -515.541851248 -515.541851248 Force two-norm initial, final = 0.95519 0.00017687 Force max component initial, final = 0.889659 9.15813e-05 Final line search alpha, max atom move = 1 9.15813e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39771 | 0.39771 | 0.39771 | 0.0 | 80.25 Neigh | 0.040374 | 0.040374 | 0.040374 | 0.0 | 8.15 Comm | 0.015222 | 0.015222 | 0.015222 | 0.0 | 3.07 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.09 Other | | 0.04174 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 343949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343949 -515.62841 -515.62841 -326.37316 225.19124 -94.958484 -1109.3522 -515.62841 0 344000 -515.63325 -515.63325 -12.585486 -6.6816102 6.5340744 -37.608923 -515.63325 0 344100 -515.63347 -515.63347 1.8486828 2.1515638 1.8648137 1.5296709 -515.63347 0 344200 -515.63347 -515.63347 -1.1183089 -5.0343032 -0.60140174 2.2807782 -515.63347 0 344300 -515.63347 -515.63347 0.17058176 -0.040212976 0.18992141 0.36203685 -515.63347 0 344400 -515.63347 -515.63347 -0.055407868 -0.028190163 -0.0038786768 -0.13415476 -515.63347 0 344500 -515.63347 -515.63347 -0.0015459232 -0.00021697915 -0.0057174892 0.0012966988 -515.63347 0 344600 -515.63347 -515.63347 0.00050781062 0.00035276686 0.00026859408 0.00090207091 -515.63347 0 344700 -515.63347 -515.63347 1.3022779e-05 0.00014348822 -0.00014220737 3.7787488e-05 -515.63347 0 344768 -515.63347 -515.63347 -3.15538e-08 -5.1126913e-08 -8.7826741e-09 -3.4751812e-08 -515.63347 0 Loop time of 1.00715 on 1 procs for 819 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.628414643 -515.633471962 -515.633471962 Force two-norm initial, final = 0.953844 1.55824e-10 Force max component initial, final = 0.87797 4.67912e-11 Final line search alpha, max atom move = 1 4.67912e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85942 | 0.85942 | 0.85942 | 0.0 | 85.33 Neigh | 0.041304 | 0.041304 | 0.041304 | 0.0 | 4.10 Comm | 0.026503 | 0.026503 | 0.026503 | 0.0 | 2.63 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.10 Other | | 0.0788 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344768 -515.72005 -515.72005 -388.23074 197.83082 -90.796868 -1271.7262 -515.72005 0 344800 -515.72456 -515.72456 199.49048 75.980669 318.87425 203.61653 -515.72456 0 344900 -515.72531 -515.72531 3.4348644 5.8693617 -1.6605763 6.0958079 -515.72531 0 345000 -515.72531 -515.72531 -1.1685698 -1.9952985 -1.2837693 -0.2266416 -515.72531 0 345100 -515.72531 -515.72531 0.37883433 0.54388137 0.36532132 0.22730029 -515.72531 0 345200 -515.72531 -515.72531 0.0058307738 0.001949062 0.0096272671 0.0059159923 -515.72531 0 345218 -515.72531 -515.72531 0.0011600868 -0.0013390567 0.0034596881 0.001359629 -515.72531 0 Loop time of 0.747299 on 1 procs for 450 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.720050484 -515.725308993 -515.725308993 Force two-norm initial, final = 1.06924 5.18248e-06 Force max component initial, final = 1.00617 2.73649e-06 Final line search alpha, max atom move = 1 2.73649e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62119 | 0.62119 | 0.62119 | 0.0 | 83.12 Neigh | 0.040203 | 0.040203 | 0.040203 | 0.0 | 5.38 Comm | 0.030598 | 0.030598 | 0.030598 | 0.0 | 4.09 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.06 Other | | 0.0547 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 345218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345218 -515.8026 -515.8026 -388.16204 132.53812 -128.5396 -1168.4846 -515.8026 0 345300 -515.80672 -515.80672 -5.1083409 -1.5350998 -8.3086192 -5.4813037 -515.80672 0 345400 -515.80676 -515.80676 -0.96013607 -0.80661101 -0.89770557 -1.1760916 -515.80676 0 345500 -515.80676 -515.80676 0.0072035512 0.37584185 0.43284762 -0.78707881 -515.80676 0 345600 -515.80676 -515.80676 0.0001915484 0.0020189014 -0.0019221914 0.0004779352 -515.80676 0 345678 -515.80676 -515.80676 3.7285708e-06 5.6353483e-05 -4.1918507e-05 -3.2492629e-06 -515.80676 0 Loop time of 0.537563 on 1 procs for 460 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.802600059 -515.806758824 -515.806758824 Force two-norm initial, final = 0.977531 5.5997e-08 Force max component initial, final = 0.9242 4.45525e-08 Final line search alpha, max atom move = 1 4.45525e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42312 | 0.42312 | 0.42312 | 0.0 | 78.71 Neigh | 0.059439 | 0.059439 | 0.059439 | 0.0 | 11.06 Comm | 0.014513 | 0.014513 | 0.014513 | 0.0 | 2.70 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.09 Other | | 0.03993 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 345678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345678 -515.86257 -515.86257 -282.03643 94.62006 -96.094598 -844.63475 -515.86257 0 345700 -515.86441 -515.86441 -166.71058 -137.013 -215.65054 -147.46822 -515.86441 0 345800 -515.86463 -515.86463 1.1810002 11.892659 -5.1819868 -3.1676712 -515.86463 0 345900 -515.86463 -515.86463 0.020400446 -1.3556688 0.31591172 1.1009584 -515.86463 0 346000 -515.86463 -515.86463 0.9337103 0.74617657 0.62359852 1.4313558 -515.86463 0 346100 -515.86463 -515.86463 -0.12519978 -0.1863544 -0.10766348 -0.081581451 -515.86463 0 346200 -515.86463 -515.86463 -0.0001089544 0.00013948957 0.00014203678 -0.00060838955 -515.86463 0 346300 -515.86463 -515.86463 3.4042135e-05 4.0364834e-05 4.247821e-05 1.9283361e-05 -515.86463 0 Loop time of 0.6763 on 1 procs for 622 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.862567382 -515.8646346 -515.8646346 Force two-norm initial, final = 0.705374 6.77546e-08 Force max component initial, final = 0.667871 3.35834e-08 Final line search alpha, max atom move = 1 3.35834e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58169 | 0.58169 | 0.58169 | 0.0 | 86.01 Neigh | 0.024211 | 0.024211 | 0.024211 | 0.0 | 3.58 Comm | 0.017622 | 0.017622 | 0.017622 | 0.0 | 2.61 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.10 Other | | 0.05202 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346300 -515.8883 -515.8883 -124.73097 39.037024 -44.447535 -368.7824 -515.8883 0 346400 -515.88865 -515.88865 -2.5631649 2.2910686 -5.5485296 -4.4320336 -515.88865 0 346500 -515.88865 -515.88865 -0.095370538 -0.15191888 -0.052338284 -0.081854451 -515.88865 0 346600 -515.88865 -515.88865 0.22054036 0.22201208 0.25874846 0.18086053 -515.88865 0 346641 -515.88865 -515.88865 -0.06092809 -0.074194104 -0.021842098 -0.086748068 -515.88865 0 Loop time of 0.415364 on 1 procs for 341 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.888303606 -515.888653596 -515.888653596 Force two-norm initial, final = 0.306176 0.000129018 Force max component initial, final = 0.291549 6.85834e-05 Final line search alpha, max atom move = 1 6.85834e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35398 | 0.35398 | 0.35398 | 0.0 | 85.22 Neigh | 0.020605 | 0.020605 | 0.020605 | 0.0 | 4.96 Comm | 0.01046 | 0.01046 | 0.01046 | 0.0 | 2.52 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.09 Other | | 0.02989 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346641 -515.87394 -515.87394 50.892724 -35.364437 15.900738 172.14187 -515.87394 0 346700 -515.87407 -515.87407 2.0934464 2.137194 2.2766956 1.8664497 -515.87407 0 346800 -515.87407 -515.87407 -0.090654733 -0.42982804 0.2575587 -0.099694863 -515.87407 0 346900 -515.87407 -515.87407 -0.03452787 0.30578119 -0.35938442 -0.049980384 -515.87407 0 347000 -515.87407 -515.87407 0.00073851957 -0.12613359 0.169707 -0.041357853 -515.87407 0 347048 -515.87407 -515.87407 -0.00088462299 -0.00089303543 -0.00081570897 -0.00094512457 -515.87407 0 Loop time of 0.534757 on 1 procs for 407 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.873942479 -515.874073501 -515.874073501 Force two-norm initial, final = 0.151185 1.58705e-06 Force max component initial, final = 0.13608 7.47113e-07 Final line search alpha, max atom move = 1 7.47113e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44395 | 0.44395 | 0.44395 | 0.0 | 83.02 Neigh | 0.018924 | 0.018924 | 0.018924 | 0.0 | 3.54 Comm | 0.023865 | 0.023865 | 0.023865 | 0.0 | 4.46 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.08 Other | | 0.04752 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 347048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347048 -515.8219 -515.8219 220.81556 -109.59852 75.499302 696.5459 -515.8219 0 347100 -515.82342 -515.82342 -0.33502181 -11.037184 -13.452748 23.484866 -515.82342 0 347200 -515.82348 -515.82348 1.0330686 0.23265527 0.12439832 2.7421523 -515.82348 0 347300 -515.82348 -515.82348 0.095865092 -0.071960928 -0.2214805 0.5810367 -515.82348 0 347400 -515.82348 -515.82348 0.040272028 0.030417891 0.064937196 0.025460998 -515.82348 0 347423 -515.82348 -515.82348 0.00016369423 0.0044480505 0.0073405136 -0.011297481 -515.82348 0 Loop time of 0.402376 on 1 procs for 375 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.821904663 -515.823475551 -515.823475551 Force two-norm initial, final = 0.592908 3.28452e-05 Force max component initial, final = 0.550644 8.93036e-06 Final line search alpha, max atom move = 1 8.93036e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32468 | 0.32468 | 0.32468 | 0.0 | 80.69 Neigh | 0.023418 | 0.023418 | 0.023418 | 0.0 | 5.82 Comm | 0.011257 | 0.011257 | 0.011257 | 0.0 | 2.80 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.09 Other | | 0.04259 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 347423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347423 -515.7417 -515.7417 361.47263 -165.12769 124.84526 1124.7003 -515.7417 0 347500 -515.7455 -515.7455 -16.48366 -3.9913482 -19.220993 -26.238638 -515.7455 0 347600 -515.74553 -515.74553 0.57297133 0.76584469 0.51977017 0.43329912 -515.74553 0 347700 -515.74553 -515.74553 -0.16956999 -0.21508998 -0.1728375 -0.12078249 -515.74553 0 347790 -515.74553 -515.74553 0.014946659 0.015223295 0.01532408 0.014292603 -515.74553 0 Loop time of 0.636443 on 1 procs for 367 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.741703497 -515.745527437 -515.745527437 Force two-norm initial, final = 0.952994 2.05542e-05 Force max component initial, final = 0.889241 1.21181e-05 Final line search alpha, max atom move = 1 1.21181e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53225 | 0.53225 | 0.53225 | 0.0 | 83.63 Neigh | 0.04038 | 0.04038 | 0.04038 | 0.0 | 6.34 Comm | 0.021309 | 0.021309 | 0.021309 | 0.0 | 3.35 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.01 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.07 Other | | 0.04202 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 347790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347790 -515.64609 -515.64609 432.51946 -219.50039 123.71819 1393.3406 -515.64609 0 347800 -515.65061 -515.65061 81.723363 0.27772201 178.71373 66.178639 -515.65061 0 347900 -515.65171 -515.65171 1.701755 -4.1134093 8.2372873 0.98138693 -515.65171 0 348000 -515.65174 -515.65174 2.6340713 6.5861568 3.0700287 -1.7539716 -515.65174 0 348100 -515.65174 -515.65174 0.039132776 0.026482556 0.022797586 0.068118187 -515.65174 0 348112 -515.65174 -515.65174 0.00033569091 -0.029760025 -0.048712711 0.079479809 -515.65174 0 Loop time of 0.359453 on 1 procs for 322 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 = -515.64609048 -515.651744167 -515.651744167 Force two-norm initial, final = 1.17779 8.02396e-05 Force max component initial, final = 1.1019 6.28471e-05 Final line search alpha, max atom move = 1 6.28471e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28342 | 0.28342 | 0.28342 | 0.0 | 78.85 Neigh | 0.037327 | 0.037327 | 0.037327 | 0.0 | 10.38 Comm | 0.011122 | 0.011122 | 0.011122 | 0.0 | 3.09 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.09 Other | | 0.0272 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348112 -515.54742 -515.54742 456.75703 -234.87581 104.9846 1500.1623 -515.54742 0 348200 -515.55384 -515.55384 -8.8231314 5.5343741 48.948301 -80.95207 -515.55384 0 348300 -515.55388 -515.55388 0.65401102 3.6006868 -1.0300324 -0.60862132 -515.55388 0 348400 -515.55389 -515.55389 -1.2190868 -2.4375188 -1.9510479 0.73130633 -515.55389 0 348500 -515.55389 -515.55389 -0.13539439 -0.18414661 -0.12926078 -0.092775772 -515.55389 0 348600 -515.55389 -515.55389 -0.0021835496 -0.0016711354 -0.00046465491 -0.0044148584 -515.55389 0 348700 -515.55389 -515.55389 -6.6452612e-06 -1.4242702e-05 -5.7686765e-05 5.1993683e-05 -515.55389 0 348768 -515.55389 -515.55389 -8.7408006e-07 -1.3996679e-06 -2.0340815e-07 -1.0191641e-06 -515.55389 0 Loop time of 1.23822 on 1 procs for 656 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.547421259 -515.553885476 -515.553885476 Force two-norm initial, final = 1.26496 1.67675e-09 Force max component initial, final = 1.18672 1.10777e-09 Final line search alpha, max atom move = 1 1.10777e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1105 | 1.1105 | 1.1105 | 0.0 | 89.69 Neigh | 0.029653 | 0.029653 | 0.029653 | 0.0 | 2.39 Comm | 0.023087 | 0.023087 | 0.023087 | 0.0 | 1.86 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.06 Other | | 0.07413 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 348768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348768 -515.45454 -515.45454 479.54327 -178.63528 116.67276 1500.5923 -515.45454 0 348800 -515.46053 -515.46053 -25.809496 -31.45826 -53.419256 7.4490283 -515.46053 0 348900 -515.46098 -515.46098 3.4560397 2.4289 7.9309364 0.0082828441 -515.46098 0 349000 -515.46098 -515.46098 -0.10899808 -2.0491239 -0.43274568 2.1548754 -515.46098 0 349100 -515.46098 -515.46098 0.0011233299 0.0021667971 -0.018012694 0.019215887 -515.46098 0 349200 -515.46098 -515.46098 1.0093531e-07 -1.883174e-06 -3.1163033e-06 5.3022833e-06 -515.46098 0 349202 -515.46098 -515.46098 2.618932e-05 2.7366488e-05 2.6517827e-05 2.4683644e-05 -515.46098 0 Loop time of 0.639355 on 1 procs for 434 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.454542247 -515.460980347 -515.460980347 Force two-norm initial, final = 1.25894 3.59843e-08 Force max component initial, final = 1.18745 2.16659e-08 Final line search alpha, max atom move = 1 2.16659e-08 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53564 | 0.53564 | 0.53564 | 0.0 | 83.78 Neigh | 0.03571 | 0.03571 | 0.03571 | 0.0 | 5.59 Comm | 0.029761 | 0.029761 | 0.029761 | 0.0 | 4.65 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.07 Other | | 0.0377 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 349202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349202 -515.37371 -515.37371 464.82047 -126.05886 113.49297 1407.0273 -515.37371 0 349300 -515.37926 -515.37926 0.30043101 -20.93648 8.0438728 13.793901 -515.37926 0 349400 -515.37929 -515.37929 3.8986474 9.6755855 -7.7782272 9.798584 -515.37929 0 349500 -515.37929 -515.37929 0.94031247 1.2514787 1.465914 0.10354469 -515.37929 0 349600 -515.3793 -515.3793 0.0042030133 0.027636611 0.0066860038 -0.021713575 -515.3793 0 349700 -515.3793 -515.3793 0.0011745009 0.00017056435 0.0020149132 0.0013380253 -515.3793 0 349800 -515.3793 -515.3793 1.3598962e-06 5.289338e-06 -6.0964616e-06 4.8868123e-06 -515.3793 0 349899 -515.3793 -515.3793 -1.7651104e-08 -2.7264014e-08 -1.3216792e-08 -1.2472508e-08 -515.3793 0 Loop time of 0.723669 on 1 procs for 697 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 = -515.373707081 -515.379295067 -515.379295067 Force two-norm initial, final = 1.17559 2.82779e-11 Force max component initial, final = 1.1138 2.15916e-11 Final line search alpha, max atom move = 1 2.15916e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60489 | 0.60489 | 0.60489 | 0.0 | 83.59 Neigh | 0.036306 | 0.036306 | 0.036306 | 0.0 | 5.02 Comm | 0.020419 | 0.020419 | 0.020419 | 0.0 | 2.82 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.10 Other | | 0.06123 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349899 -515.30629 -515.30629 379.04545 -165.28211 80.644851 1221.7736 -515.30629 0 349900 -515.30651 -515.30651 -300.42706 -401.30143 -325.12866 -174.85107 -515.30651 0 350000 -515.31042 -515.31042 -5.1226297 -5.7849584 -21.050859 11.467928 -515.31042 0 350100 -515.31043 -515.31043 5.4448518 3.0035621 3.6031098 9.7278836 -515.31043 0 350200 -515.31043 -515.31043 -0.69396816 0.11883102 -2.4017628 0.20102731 -515.31043 0 350300 -515.31043 -515.31043 1.1106851 1.4977247 1.2576821 0.57664857 -515.31043 0 350400 -515.31043 -515.31043 0.0086934152 0.0050691548 0.026200717 -0.0051896257 -515.31043 0 350473 -515.31043 -515.31043 -0.0032382892 0.0017708769 -0.0034560352 -0.0080297093 -515.31043 0 Loop time of 1.00703 on 1 procs for 574 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.306287453 -515.310432186 -515.310432186 Force two-norm initial, final = 1.02244 9.51284e-06 Force max component initial, final = 0.96749 6.35802e-06 Final line search alpha, max atom move = 1 6.35802e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83841 | 0.83841 | 0.83841 | 0.0 | 83.26 Neigh | 0.042259 | 0.042259 | 0.042259 | 0.0 | 4.20 Comm | 0.017831 | 0.017831 | 0.017831 | 0.0 | 1.77 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.06 Other | | 0.1078 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 350473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350473 -515.25248 -515.25248 292.16766 -95.025653 48.682459 922.84618 -515.25248 0 350500 -515.25481 -515.25481 -11.053257 -13.378078 -24.468035 4.6863413 -515.25481 0 350600 -515.25499 -515.25499 0.8393229 0.51321484 0.862881 1.1418728 -515.25499 0 350700 -515.25499 -515.25499 -0.33265712 0.17534379 0.91676775 -2.0900829 -515.25499 0 350800 -515.25499 -515.25499 0.093191444 -0.26504551 0.35094031 0.19367953 -515.25499 0 350900 -515.25499 -515.25499 -0.0095176831 -0.0067867745 -0.01085034 -0.010915934 -515.25499 0 350973 -515.25499 -515.25499 1.1339435e-05 -1.3737912e-05 3.5139688e-05 1.2616528e-05 -515.25499 0 Loop time of 0.653933 on 1 procs for 500 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.25247609 -515.254990598 -515.254990598 Force two-norm initial, final = 0.773142 5.45093e-08 Force max component initial, final = 0.73099 2.78406e-08 Final line search alpha, max atom move = 1 2.78406e-08 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55882 | 0.55882 | 0.55882 | 0.0 | 85.46 Neigh | 0.036925 | 0.036925 | 0.036925 | 0.0 | 5.65 Comm | 0.015682 | 0.015682 | 0.015682 | 0.0 | 2.40 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.08 Other | | 0.04192 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350973 -515.21251 -515.21251 237.77765 -10.914193 31.992134 692.25502 -515.21251 0 351000 -515.21383 -515.21383 -86.44721 -186.99239 -28.901479 -43.447759 -515.21383 0 351100 -515.21398 -515.21398 -6.6192256 -7.8815163 -4.0844766 -7.891684 -515.21398 0 351200 -515.21398 -515.21398 0.27092363 0.29934801 0.58225439 -0.068831509 -515.21398 0 351300 -515.21398 -515.21398 0.52317089 1.1503663 -0.058405872 0.47755225 -515.21398 0 351400 -515.21398 -515.21398 0.16530862 0.21674633 0.077856133 0.20132338 -515.21398 0 351500 -515.21398 -515.21398 0.05100405 0.17056344 -0.033109178 0.01555789 -515.21398 0 351600 -515.21398 -515.21398 0.018410394 0.032701744 -0.0037724475 0.026301886 -515.21398 0 351603 -515.21398 -515.21398 -0.025553648 -0.072323075 0.034698804 -0.039036675 -515.21398 0 Loop time of 0.967203 on 1 procs for 630 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.212513398 -515.213984394 -515.213984394 Force two-norm initial, final = 0.578017 7.52987e-05 Force max component initial, final = 0.548461 5.73112e-05 Final line search alpha, max atom move = 1 5.73112e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82915 | 0.82915 | 0.82915 | 0.0 | 85.73 Neigh | 0.040609 | 0.040609 | 0.040609 | 0.0 | 4.20 Comm | 0.022973 | 0.022973 | 0.022973 | 0.0 | 2.38 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.07 Other | | 0.07366 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351603 -515.18773 -515.18773 173.06337 54.470297 15.298789 449.42103 -515.18773 0 351700 -515.18838 -515.18838 -1.6973735 2.2928771 -11.878021 4.4930233 -515.18838 0 351800 -515.18838 -515.18838 1.3966488 2.3688038 0.38670274 1.4344398 -515.18838 0 351900 -515.18838 -515.18838 0.10698644 0.0078238924 0.144632 0.16850344 -515.18838 0 352000 -515.18838 -515.18838 0.0039381856 0.025092588 -0.021333605 0.0080555737 -515.18838 0 352100 -515.18838 -515.18838 0.00011619845 0.00017707989 9.4668785e-05 7.6846675e-05 -515.18838 0 352152 -515.18838 -515.18838 1.625419e-06 6.9331876e-07 -3.9268461e-08 4.2222066e-06 -515.18838 0 Loop time of 0.963152 on 1 procs for 549 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.187726739 -515.188379026 -515.188379026 Force two-norm initial, final = 0.378674 3.49641e-09 Force max component initial, final = 0.356135 3.34582e-09 Final line search alpha, max atom move = 1 3.34582e-09 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84676 | 0.84676 | 0.84676 | 0.0 | 87.92 Neigh | 0.027445 | 0.027445 | 0.027445 | 0.0 | 2.85 Comm | 0.018394 | 0.018394 | 0.018394 | 0.0 | 1.91 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.07 Other | | 0.06975 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 352152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352152 -515.17634 -515.17634 48.209416 -41.238236 -0.2359707 186.10245 -515.17634 0 352200 -515.17645 -515.17645 1.83241 4.616823 9.8393381 -8.958931 -515.17645 0 352300 -515.17646 -515.17646 -1.0908967 -0.85239426 -0.056859455 -2.3634364 -515.17646 0 352400 -515.17646 -515.17646 -0.87973218 -0.28317283 -2.200981 -0.15504266 -515.17646 0 352500 -515.17646 -515.17646 -0.23269378 -0.1951271 -0.1216186 -0.38133565 -515.17646 0 352562 -515.17646 -515.17646 -0.032795633 -0.068035995 -0.051977613 0.02162671 -515.17646 0 Loop time of 0.501967 on 1 procs for 410 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.176341116 -515.176458986 -515.176458986 Force two-norm initial, final = 0.159561 8.17556e-05 Force max component initial, final = 0.147493 5.39241e-05 Final line search alpha, max atom move = 1 5.39241e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42775 | 0.42775 | 0.42775 | 0.0 | 85.22 Neigh | 0.014609 | 0.014609 | 0.014609 | 0.0 | 2.91 Comm | 0.014028 | 0.014028 | 0.014028 | 0.0 | 2.79 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.10 Other | | 0.04498 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 352562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352562 -515.17724 -515.17724 -9.4068825 12.548547 -12.670797 -28.098398 -515.17724 0 352600 -515.17724 -515.17724 1.1736161 0.93222944 5.1845574 -2.5959386 -515.17724 0 352700 -515.17724 -515.17724 0.053762227 -0.047558916 0.084890793 0.1239548 -515.17724 0 352800 -515.17724 -515.17724 0.079090102 0.062499577 0.22506964 -0.05029891 -515.17724 0 352896 -515.17724 -515.17724 0.0022390982 0.0047504862 -0.0012743758 0.0032411842 -515.17724 0 Loop time of 0.436609 on 1 procs for 334 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.177238474 -515.17724035 -515.17724035 Force two-norm initial, final = 0.0269547 5.94743e-06 Force max component initial, final = 0.02227 3.76505e-06 Final line search alpha, max atom move = 1 3.76505e-06 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38554 | 0.38554 | 0.38554 | 0.0 | 88.30 Neigh | 0.0024478 | 0.0024478 | 0.0024478 | 0.0 | 0.56 Comm | 0.010849 | 0.010849 | 0.010849 | 0.0 | 2.48 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.10 Other | | 0.03728 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 352896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352896 -515.19056 -515.19056 -65.368021 65.684216 -24.540422 -237.24786 -515.19056 0 352900 -515.19067 -515.19067 21.184064 55.846504 157.43273 -149.72704 -515.19067 0 353000 -515.19074 -515.19074 -2.4738103 -2.4320375 -2.4653548 -2.5240386 -515.19074 0 353100 -515.19074 -515.19074 -1.3354993 -0.99384554 -1.7298533 -1.282799 -515.19074 0 353200 -515.19074 -515.19074 -0.80875456 -1.0539222 -0.41251162 -0.95982983 -515.19074 0 353300 -515.19074 -515.19074 0.028924619 -0.015114387 0.025460427 0.076427817 -515.19074 0 353400 -515.19074 -515.19074 0.0025491575 0.00073712503 -0.00038136492 0.0072917123 -515.19074 0 353500 -515.19074 -515.19074 0.00311194 -0.0010383666 0.0085339225 0.001840264 -515.19074 0 353574 -515.19074 -515.19074 0.00019716187 0.00055639896 -0.00052816681 0.00056325347 -515.19074 0 Loop time of 0.798845 on 1 procs for 678 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.19055741 -515.190737741 -515.190737741 Force two-norm initial, final = 0.205394 7.70044e-07 Force max component initial, final = 0.188034 4.46423e-07 Final line search alpha, max atom move = 1 4.46423e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6876 | 0.6876 | 0.6876 | 0.0 | 86.07 Neigh | 0.015723 | 0.015723 | 0.015723 | 0.0 | 1.97 Comm | 0.022188 | 0.022188 | 0.022188 | 0.0 | 2.78 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.10 Other | | 0.07239 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 353574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353574 -515.21768 -515.21768 -194.12007 -53.006727 -38.950289 -490.4032 -515.21768 0 353600 -515.2184 -515.2184 -13.08259 1.0059197 7.3181923 -47.571882 -515.2184 0 353700 -515.21848 -515.21848 0.25677652 0.30847314 -1.093955 1.5558114 -515.21848 0 353800 -515.21848 -515.21848 -0.28014387 -0.10847548 -0.29158927 -0.44036687 -515.21848 0 353900 -515.21848 -515.21848 -0.48707164 -1.3926299 -0.36489106 0.29630603 -515.21848 0 354000 -515.21848 -515.21848 -0.020094184 -0.038460452 -0.0065499257 -0.015272176 -515.21848 0 354074 -515.21848 -515.21848 -0.0041077324 0.014413465 -0.0084996598 -0.018237002 -515.21848 0 Loop time of 0.685864 on 1 procs for 500 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.217683033 -515.218477332 -515.218477332 Force two-norm initial, final = 0.412507 2.03304e-05 Force max component initial, final = 0.388654 1.44531e-05 Final line search alpha, max atom move = 1 1.44531e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57725 | 0.57725 | 0.57725 | 0.0 | 84.16 Neigh | 0.03798 | 0.03798 | 0.03798 | 0.0 | 5.54 Comm | 0.017875 | 0.017875 | 0.017875 | 0.0 | 2.61 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.08 Other | | 0.05207 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 354074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354074 -515.26013 -515.26013 -228.37958 34.44689 -47.515197 -672.07042 -515.26013 0 354100 -515.26155 -515.26155 10.891761 -10.260379 26.552424 16.383237 -515.26155 0 354200 -515.26166 -515.26166 -2.2119821 -2.6728135 -1.7349111 -2.2282218 -515.26166 0 354300 -515.26166 -515.26166 1.1924206 3.1791766 0.0958819 0.30220342 -515.26166 0 354400 -515.26166 -515.26166 0.24067259 -0.048008217 0.22022714 0.54979886 -515.26166 0 354500 -515.26166 -515.26166 -0.014121268 -0.013801593 0.025677064 -0.054239276 -515.26166 0 354526 -515.26166 -515.26166 -0.009520213 0.0059017612 -0.039130819 0.0046684185 -515.26166 0 Loop time of 0.831926 on 1 procs for 452 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.260126582 -515.261659951 -515.261659951 Force two-norm initial, final = 0.563453 3.16528e-05 Force max component initial, final = 0.532546 3.10011e-05 Final line search alpha, max atom move = 1 3.10011e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66775 | 0.66775 | 0.66775 | 0.0 | 80.27 Neigh | 0.066193 | 0.066193 | 0.066193 | 0.0 | 7.96 Comm | 0.017483 | 0.017483 | 0.017483 | 0.0 | 2.10 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.07 Other | | 0.0798 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 354526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354526 -515.3168 -515.3168 -258.89966 114.51985 -54.946213 -836.27261 -515.3168 0 354600 -515.31919 -515.31919 -17.702394 28.447961 14.374414 -95.929557 -515.31919 0 354700 -515.31924 -515.31924 2.0164392 6.2984679 -11.834152 11.585001 -515.31924 0 354800 -515.31925 -515.31925 0.24677442 0.23432646 0.36574407 0.14025274 -515.31925 0 354900 -515.31925 -515.31925 0.0077675563 0.0061128824 0.0030633197 0.014126467 -515.31925 0 355000 -515.31925 -515.31925 -0.00010794815 7.4268213e-05 -0.00019023895 -0.00020787372 -515.31925 0 355100 -515.31925 -515.31925 -7.6412464e-06 -9.4568232e-06 -6.0370882e-06 -7.4298276e-06 -515.31925 0 355200 -515.31925 -515.31925 -3.4217684e-08 -6.0471386e-08 1.5446309e-09 -4.3726296e-08 -515.31925 0 355202 -515.31925 -515.31925 3.3279295e-08 2.2449927e-08 5.0488399e-08 2.6899559e-08 -515.31925 0 Loop time of 0.98846 on 1 procs for 676 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.316804842 -515.31924683 -515.31924683 Force two-norm initial, final = 0.706724 7.46034e-11 Force max component initial, final = 0.662533 3.99905e-11 Final line search alpha, max atom move = 1 3.99905e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78615 | 0.78615 | 0.78615 | 0.0 | 79.53 Neigh | 0.053784 | 0.053784 | 0.053784 | 0.0 | 5.44 Comm | 0.025595 | 0.025595 | 0.025595 | 0.0 | 2.59 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.08 Other | | 0.1219 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 355202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355202 -515.38626 -515.38626 -283.87511 183.24449 -60.312405 -974.55741 -515.38626 0 355300 -515.38964 -515.38964 -29.13293 -23.743413 -10.947642 -52.707734 -515.38964 0 355400 -515.38967 -515.38967 2.2791667 3.500009 4.2568497 -0.91935857 -515.38967 0 355500 -515.38967 -515.38967 0.073681985 0.12428501 0.00067638984 0.096084558 -515.38967 0 355600 -515.38967 -515.38967 -0.0072311748 0.014564568 0.029557923 -0.065816016 -515.38967 0 355647 -515.38967 -515.38967 5.3767703e-05 -0.00051381405 0.00091630014 -0.00024118298 -515.38967 0 Loop time of 0.769879 on 1 procs for 445 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.386259242 -515.389674244 -515.389674244 Force two-norm initial, final = 0.830371 1.6993e-06 Force max component initial, final = 0.771915 7.25602e-07 Final line search alpha, max atom move = 1 7.25602e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58868 | 0.58868 | 0.58868 | 0.0 | 76.46 Neigh | 0.047601 | 0.047601 | 0.047601 | 0.0 | 6.18 Comm | 0.017408 | 0.017408 | 0.017408 | 0.0 | 2.26 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.07 Other | | 0.1155 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 355647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355647 -515.46703 -515.46703 -357.10138 130.24964 -89.866646 -1111.6871 -515.46703 0 355700 -515.47138 -515.47138 -26.848395 -47.550169 -14.389749 -18.605268 -515.47138 0 355800 -515.47162 -515.47162 -0.98336619 -2.9110355 4.9113083 -4.9503713 -515.47162 0 355900 -515.47162 -515.47162 -0.56470166 -1.2557132 -3.0456548 2.6072631 -515.47162 0 356000 -515.47162 -515.47162 0.1384523 1.979088 -0.35803608 -1.2056951 -515.47162 0 356100 -515.47162 -515.47162 -0.084245035 -0.064420362 -0.13389562 -0.054419119 -515.47162 0 356200 -515.47162 -515.47162 -0.0052791474 -0.0015928534 -0.0039935919 -0.010250997 -515.47162 0 356225 -515.47162 -515.47162 0.014482636 0.011753511 0.021241409 0.010452987 -515.47162 0 Loop time of 0.709088 on 1 procs for 578 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 = -515.467034456 -515.471619626 -515.471619626 Force two-norm initial, final = 0.94055 2.39027e-05 Force max component initial, final = 0.880311 1.68156e-05 Final line search alpha, max atom move = 1 1.68156e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57876 | 0.57876 | 0.57876 | 0.0 | 81.62 Neigh | 0.045888 | 0.045888 | 0.045888 | 0.0 | 6.47 Comm | 0.021479 | 0.021479 | 0.021479 | 0.0 | 3.03 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.10 Other | | 0.06212 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 356225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356225 -515.55779 -515.55779 -352.70555 183.74639 -86.471854 -1155.3912 -515.55779 0 356300 -515.5628 -515.5628 9.0740623 92.601076 -12.025083 -53.353806 -515.5628 0 356400 -515.56291 -515.56291 0.75056865 1.6786991 6.5810257 -6.0080188 -515.56291 0 356500 -515.56292 -515.56292 -3.0099757 -3.270472 -1.843345 -3.9161102 -515.56292 0 356600 -515.56292 -515.56292 0.81677466 1.1527871 -0.36096339 1.6585003 -515.56292 0 356700 -515.56292 -515.56292 -0.012249949 0.0019905597 0.011662961 -0.050403366 -515.56292 0 356800 -515.56292 -515.56292 -0.0028410401 -0.0016433469 -0.0063633914 -0.0005163821 -515.56292 0 356900 -515.56292 -515.56292 -0.00019777053 6.0644955e-06 -0.00015226146 -0.00044711463 -515.56292 0 356952 -515.56292 -515.56292 -6.551351e-06 3.7585663e-06 9.7530012e-06 -3.316562e-05 -515.56292 0 Loop time of 1.05382 on 1 procs for 727 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.557788954 -515.562917439 -515.562917439 Force two-norm initial, final = 0.984072 2.86123e-08 Force max component initial, final = 0.914639 2.62573e-08 Final line search alpha, max atom move = 1 2.62573e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84205 | 0.84205 | 0.84205 | 0.0 | 79.90 Neigh | 0.081249 | 0.081249 | 0.081249 | 0.0 | 7.71 Comm | 0.029327 | 0.029327 | 0.029327 | 0.0 | 2.78 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.09 Other | | 0.1001 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 149 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 : 356952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356952 -515.65254 -515.65254 -392.06641 191.12221 -80.060554 -1287.2609 -515.65254 0 357000 -515.65807 -515.65807 -3.1223498 -5.0007802 -50.643017 46.276747 -515.65807 0 357100 -515.65834 -515.65834 -1.226627 -6.7698195 1.6739457 1.4159929 -515.65834 0 357200 -515.65834 -515.65834 -0.32947794 1.1987941 1.0033269 -3.1905548 -515.65834 0 357300 -515.65834 -515.65834 -0.53191635 -0.22622491 -0.69419222 -0.67533191 -515.65834 0 357400 -515.65834 -515.65834 -0.75772042 -0.14777092 -1.1347718 -0.99061852 -515.65834 0 357500 -515.65834 -515.65834 -0.00015105978 -0.001995697 -0.10294768 0.1044902 -515.65834 0 357600 -515.65834 -515.65834 -0.0089470426 0.046537437 0.035925231 -0.1093038 -515.65834 0 357700 -515.65834 -515.65834 0.0021737796 0.0043137307 -0.023070232 0.02527784 -515.65834 0 357800 -515.65834 -515.65834 1.1798659e-05 1.2255305e-05 1.0374547e-05 1.2766125e-05 -515.65834 0 357900 -515.65834 -515.65834 -1.219501e-07 -1.7523972e-07 -1.0684487e-07 -8.3765693e-08 -515.65834 0 357943 -515.65834 -515.65834 2.0099815e-08 2.3597141e-08 4.2253642e-08 -5.5513374e-09 -515.65834 0 Loop time of 1.30909 on 1 procs for 991 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.652540474 -515.658344452 -515.658344452 Force two-norm initial, final = 1.08466 4.15586e-11 Force max component initial, final = 1.01872 3.34285e-11 Final line search alpha, max atom move = 1 3.34285e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0855 | 1.0855 | 1.0855 | 0.0 | 82.92 Neigh | 0.081674 | 0.081674 | 0.081674 | 0.0 | 6.24 Comm | 0.034719 | 0.034719 | 0.034719 | 0.0 | 2.65 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.0012581 | 0.0012581 | 0.0012581 | 0.0 | 0.10 Other | | 0.1057 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 357943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357943 -515.74545 -515.74545 -436.37984 132.83791 -122.38901 -1319.5884 -515.74545 0 358000 -515.75073 -515.75073 -20.88356 8.0454972 -11.927668 -58.76851 -515.75073 0 358100 -515.75091 -515.75091 6.262251 1.5768476 11.156081 6.0538245 -515.75091 0 358200 -515.75091 -515.75091 -0.82698787 -0.50485194 -0.75026007 -1.2258516 -515.75091 0 358300 -515.75091 -515.75091 0.019187772 0.15787457 -0.11629304 0.015981789 -515.75091 0 358369 -515.75091 -515.75091 -0.010758125 -0.0053075422 -0.083605715 0.056638882 -515.75091 0 Loop time of 0.791538 on 1 procs for 426 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.74544914 -515.750913509 -515.750913509 Force two-norm initial, final = 1.10247 8.02656e-05 Force max component initial, final = 1.04395 6.61237e-05 Final line search alpha, max atom move = 1 6.61237e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63597 | 0.63597 | 0.63597 | 0.0 | 80.35 Neigh | 0.047296 | 0.047296 | 0.047296 | 0.0 | 5.98 Comm | 0.01727 | 0.01727 | 0.01727 | 0.0 | 2.18 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.07 Other | | 0.0904 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358369 -515.82419 -515.82419 -375.98754 98.289437 -101.38677 -1124.8653 -515.82419 0 358400 -515.82762 -515.82762 -14.075178 -13.150904 -41.219516 12.144887 -515.82762 0 358500 -515.82794 -515.82794 3.4614919 -10.158088 9.4146068 11.127957 -515.82794 0 358600 -515.82794 -515.82794 2.1135983 -0.18618792 -0.077036747 6.6040195 -515.82794 0 358700 -515.82794 -515.82794 0.39353184 1.0290727 1.3446746 -1.1931517 -515.82794 0 358800 -515.82794 -515.82794 -0.22703353 -0.71043457 0.073547789 -0.044213807 -515.82794 0 358900 -515.82794 -515.82794 -0.0020179561 0.0045429375 0.0036364861 -0.014233292 -515.82794 0 359000 -515.82794 -515.82794 0.0013141358 0.0032004347 0.0025292582 -0.0017872854 -515.82794 0 359026 -515.82794 -515.82794 0.0011062481 0.00085474255 0.0019392235 0.00052477829 -515.82794 0 Loop time of 0.778804 on 1 procs for 657 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.824185733 -515.827944881 -515.827944881 Force two-norm initial, final = 0.936153 1.75937e-06 Force max component initial, final = 0.889618 1.53332e-06 Final line search alpha, max atom move = 1 1.53332e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63966 | 0.63966 | 0.63966 | 0.0 | 82.13 Neigh | 0.054387 | 0.054387 | 0.054387 | 0.0 | 6.98 Comm | 0.021887 | 0.021887 | 0.021887 | 0.0 | 2.81 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.09 Other | | 0.06202 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 359026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359026 -515.8758 -515.8758 -240.15712 57.953006 -56.096211 -722.32816 -515.8758 0 359100 -515.87727 -515.87727 3.721203 10.436054 -0.26728787 0.99484293 -515.87727 0 359200 -515.87729 -515.87729 0.27801642 0.12628295 -1.0948394 1.8026057 -515.87729 0 359300 -515.87729 -515.87729 -0.22394986 0.87122002 0.47936416 -2.0224338 -515.87729 0 359400 -515.87729 -515.87729 -0.078492816 -0.11638112 -0.13591695 0.016819623 -515.87729 0 359500 -515.87729 -515.87729 -0.0023685627 -0.0017799492 -0.043415717 0.038089978 -515.87729 0 359600 -515.87729 -515.87729 -8.5486089e-06 0.00028294467 -8.9770342e-05 -0.00021882016 -515.87729 0 359700 -515.87729 -515.87729 -5.8600426e-08 -2.7567544e-06 1.7204303e-05 -1.4623349e-05 -515.87729 0 359782 -515.87729 -515.87729 -5.465484e-08 -5.4270926e-08 -5.2864761e-08 -5.6828834e-08 -515.87729 0 Loop time of 1.26034 on 1 procs for 756 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.87579615 -515.877288399 -515.877288399 Force two-norm initial, final = 0.599632 1.01488e-10 Force max component initial, final = 0.571116 4.4936e-11 Final line search alpha, max atom move = 1 4.4936e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0657 | 1.0657 | 1.0657 | 0.0 | 84.56 Neigh | 0.056921 | 0.056921 | 0.056921 | 0.0 | 4.52 Comm | 0.024809 | 0.024809 | 0.024809 | 0.0 | 1.97 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.07 Other | | 0.1119 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359782 -515.89014 -515.89014 -74.523786 -8.6068196 1.1656334 -216.13017 -515.89014 0 359800 -515.89023 -515.89023 0.8715607 20.733441 26.463739 -44.582498 -515.89023 0 359900 -515.89024 -515.89024 -0.54943786 -2.1738494 -2.218071 2.7436069 -515.89024 0 360000 -515.89024 -515.89024 0.23945673 0.68954215 0.0083214964 0.020506557 -515.89024 0 360100 -515.89024 -515.89024 -0.27183959 -0.44026514 -0.087418111 -0.28783551 -515.89024 0 360200 -515.89024 -515.89024 0.00011104314 0.0015825642 0.00012246596 -0.0013719007 -515.89024 0 360219 -515.89024 -515.89024 3.4141883e-05 -0.00026376204 0.0002025403 0.00016364739 -515.89024 0 Loop time of 0.489608 on 1 procs for 437 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 = -515.890137127 -515.890243121 -515.890243121 Force two-norm initial, final = 0.176319 6.5794e-07 Force max component initial, final = 0.170859 2.085e-07 Final line search alpha, max atom move = 1 2.085e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41714 | 0.41714 | 0.41714 | 0.0 | 85.20 Neigh | 0.0138 | 0.0138 | 0.0138 | 0.0 | 2.82 Comm | 0.014048 | 0.014048 | 0.014048 | 0.0 | 2.87 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.10 Other | | 0.04404 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 360219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360219 -515.86418 -515.86418 101.69749 -85.525351 62.73588 327.88195 -515.86418 0 360300 -515.86457 -515.86457 -10.749419 -18.711553 -10.348628 -3.1880775 -515.86457 0 360400 -515.86457 -515.86457 0.28353048 -0.11625336 -0.44291062 1.4097554 -515.86457 0 360500 -515.86457 -515.86457 0.014924976 0.014915395 0.043789024 -0.013929491 -515.86457 0 360600 -515.86457 -515.86457 0.003237537 0.0025739042 0.0024235767 0.0047151299 -515.86457 0 360626 -515.86457 -515.86457 0.0005929771 -0.0026395892 -0.00080972613 0.0052282466 -515.86457 0 Loop time of 0.615173 on 1 procs for 407 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.864178522 -515.864570555 -515.864570555 Force two-norm initial, final = 0.28934 6.82712e-06 Force max component initial, final = 0.25919 4.13275e-06 Final line search alpha, max atom move = 1 4.13275e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47083 | 0.47083 | 0.47083 | 0.0 | 76.54 Neigh | 0.021802 | 0.021802 | 0.021802 | 0.0 | 3.54 Comm | 0.047139 | 0.047139 | 0.047139 | 0.0 | 7.66 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.07 Other | | 0.07492 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 360626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360626 -515.80313 -515.80313 263.3251 -153.17803 118.46318 824.69013 -515.80313 0 360700 -515.80524 -515.80524 -13.975962 -17.821581 -13.415248 -10.691057 -515.80524 0 360800 -515.80527 -515.80527 -1.2260733 -1.2676461 -0.17574031 -2.2348335 -515.80527 0 360900 -515.80527 -515.80527 0.036483789 -0.43398901 0.044853301 0.49858708 -515.80527 0 361000 -515.80527 -515.80527 0.00037930703 0.012664065 -0.0044289369 -0.0070972072 -515.80527 0 361090 -515.80527 -515.80527 0.00025716307 0.00025603077 0.00020360532 0.00031185313 -515.80527 0 Loop time of 0.718288 on 1 procs for 464 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.803133347 -515.805273564 -515.805273564 Force two-norm initial, final = 0.706445 3.57698e-07 Force max component initial, final = 0.651959 2.46514e-07 Final line search alpha, max atom move = 1 2.46514e-07 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60684 | 0.60684 | 0.60684 | 0.0 | 84.48 Neigh | 0.035893 | 0.035893 | 0.035893 | 0.0 | 5.00 Comm | 0.028867 | 0.028867 | 0.028867 | 0.0 | 4.02 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.08 Other | | 0.04602 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 361090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361090 -515.71821 -515.71821 366.51818 -221.5009 130.87941 1190.176 -515.71821 0 361100 -515.7216 -515.7216 52.099946 -18.133397 108.85956 65.573678 -515.7216 0 361200 -515.72243 -515.72243 9.5971982 30.70633 -25.676682 23.761946 -515.72243 0 361300 -515.72245 -515.72245 0.095031802 0.45804617 1.7085099 -1.8814607 -515.72245 0 361400 -515.72245 -515.72245 0.016369107 2.001426 -1.4692831 -0.4830356 -515.72245 0 361500 -515.72245 -515.72245 0.06914398 0.094772341 0.093930384 0.018729215 -515.72245 0 361600 -515.72245 -515.72245 -0.0053047643 -0.002600748 -0.0055088267 -0.0078047183 -515.72245 0 361601 -515.72245 -515.72245 0.00014646001 0.001609827 -0.0023530129 0.0011825659 -515.72245 0 Loop time of 1.08516 on 1 procs for 511 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.718212742 -515.72244681 -515.72244681 Force two-norm initial, final = 1.01332 2.57031e-06 Force max component initial, final = 0.941052 1.86083e-06 Final line search alpha, max atom move = 1 1.86083e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85676 | 0.85676 | 0.85676 | 0.0 | 78.95 Neigh | 0.086524 | 0.086524 | 0.086524 | 0.0 | 7.97 Comm | 0.056582 | 0.056582 | 0.056582 | 0.0 | 5.21 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.06 Other | | 0.08453 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 85 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361601 -515.62276 -515.62276 418.87342 -260.75201 115.57025 1401.802 -515.62276 0 361700 -515.6284 -515.6284 6.9629023 7.7480132 1.0856466 12.055047 -515.6284 0 361800 -515.62841 -515.62841 -0.16398977 -0.14945391 -1.55274 1.2102246 -515.62841 0 361900 -515.62841 -515.62841 -0.20599055 0.69754203 -1.235988 -0.079525665 -515.62841 0 362000 -515.62841 -515.62841 0.048374773 -0.038673314 0.029835685 0.15396195 -515.62841 0 362100 -515.62841 -515.62841 0.0060423372 0.0043511281 0.0084267554 0.0053491282 -515.62841 0 362200 -515.62841 -515.62841 0.0005970647 -0.0010386855 0.00056969857 0.002260181 -515.62841 0 362290 -515.62841 -515.62841 2.7468615e-05 2.2297312e-05 3.6704845e-05 2.3403688e-05 -515.62841 0 Loop time of 0.762442 on 1 procs for 689 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.622763606 -515.628414928 -515.628414928 Force two-norm initial, final = 1.18869 4.1511e-08 Force max component initial, final = 1.10865 2.90359e-08 Final line search alpha, max atom move = 1 2.90359e-08 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64774 | 0.64774 | 0.64774 | 0.0 | 84.96 Neigh | 0.036843 | 0.036843 | 0.036843 | 0.0 | 4.83 Comm | 0.020324 | 0.020324 | 0.020324 | 0.0 | 2.67 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.09 Other | | 0.05675 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 362290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362290 -515.57325 -515.57325 328.1201 101.67607 -36.899819 919.58405 -515.57325 0 362300 -515.57502 -515.57502 5.2517061 -29.247638 40.433303 4.5694526 -515.57502 0 362400 -515.57551 -515.57551 1.4260371 9.4568875 -9.8306394 4.6518631 -515.57551 0 362500 -515.57552 -515.57552 0.32041878 0.34523596 -0.16232604 0.77834641 -515.57552 0 362600 -515.57552 -515.57552 -0.079205473 -0.0028552371 -0.13802971 -0.096731468 -515.57552 0 362700 -515.57552 -515.57552 0.11836599 0.07381101 0.14262649 0.13866048 -515.57552 0 362800 -515.57552 -515.57552 0.00061809148 0.00047132054 -0.00078344395 0.0021663978 -515.57552 0 362866 -515.57552 -515.57552 0.00042834238 0.00032192398 0.00062009832 0.00034300484 -515.57552 0 Loop time of 0.569784 on 1 procs for 576 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 = -515.573252367 -515.575516921 -515.575516921 Force two-norm initial, final = 0.76511 9.60755e-07 Force max component initial, final = 0.727484 4.90693e-07 Final line search alpha, max atom move = 1 4.90693e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48035 | 0.48035 | 0.48035 | 0.0 | 84.30 Neigh | 0.025594 | 0.025594 | 0.025594 | 0.0 | 4.49 Comm | 0.016257 | 0.016257 | 0.016257 | 0.0 | 2.85 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.10 Other | | 0.04689 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 362866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362866 -515.47101 -515.47101 474.82908 -200.15856 91.813056 1532.8327 -515.47101 0 362900 -515.47727 -515.47727 36.468102 37.26619 37.371478 34.766637 -515.47727 0 363000 -515.47786 -515.47786 1.1840889 -10.571359 7.4973989 6.6262271 -515.47786 0 363100 -515.47786 -515.47786 2.7968084 3.0358627 3.1088023 2.2457601 -515.47786 0 363200 -515.47786 -515.47786 -0.00084642731 0.0027966301 0.0010427793 -0.0063786913 -515.47786 0 363253 -515.47786 -515.47786 0.0012417598 0.0028971847 -0.0028036585 0.0036317532 -515.47786 0 Loop time of 0.702596 on 1 procs for 387 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.471009731 -515.477862558 -515.477862558 Force two-norm initial, final = 1.28765 5.18165e-06 Force max component initial, final = 1.2129 2.87341e-06 Final line search alpha, max atom move = 1 2.87341e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59126 | 0.59126 | 0.59126 | 0.0 | 84.15 Neigh | 0.062898 | 0.062898 | 0.062898 | 0.0 | 8.95 Comm | 0.013035 | 0.013035 | 0.013035 | 0.0 | 1.86 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.06 Other | | 0.0349 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 363253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363253 -515.38361 -515.38361 484.77277 -125.93653 103.36321 1476.8916 -515.38361 0 363300 -515.38961 -515.38961 29.557545 35.900375 42.581774 10.190486 -515.38961 0 363400 -515.38991 -515.38991 0.6050053 3.5049149 0.89412326 -2.5840223 -515.38991 0 363500 -515.38991 -515.38991 -0.27280953 -1.1159642 0.79621679 -0.49868121 -515.38991 0 363600 -515.38991 -515.38991 -0.2882561 -0.079595168 -0.4688666 -0.31630652 -515.38991 0 363700 -515.38991 -515.38991 -0.0085729905 -0.0056766391 0.031561696 -0.051604028 -515.38991 0 363800 -515.38991 -515.38991 -5.7681093e-05 -0.00056048495 0.0002813478 0.00010609388 -515.38991 0 363849 -515.38991 -515.38991 8.5522284e-05 -0.00023552887 0.0011674807 -0.00067538495 -515.38991 0 Loop time of 0.73917 on 1 procs for 596 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.383608752 -515.389912634 -515.389912634 Force two-norm initial, final = 1.23412 1.16112e-06 Force max component initial, final = 1.16905 9.2446e-07 Final line search alpha, max atom move = 1 9.2446e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60666 | 0.60666 | 0.60666 | 0.0 | 82.07 Neigh | 0.053679 | 0.053679 | 0.053679 | 0.0 | 7.26 Comm | 0.0177 | 0.0177 | 0.0177 | 0.0 | 2.39 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.08 Other | | 0.06042 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 363849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363849 -515.30994 -515.30994 392.12173 -193.35999 68.91147 1300.8137 -515.30994 0 363900 -515.31445 -515.31445 -184.62662 -37.994212 -353.76192 -162.12373 -515.31445 0 364000 -515.31473 -515.31473 -1.5459836 -1.3908401 -1.8429778 -1.4041328 -515.31473 0 364100 -515.31473 -515.31473 -0.65079105 -0.47057094 -1.0376567 -0.44414548 -515.31473 0 364177 -515.31473 -515.31473 0.035322335 0.045428912 0.034681016 0.025857077 -515.31473 0 Loop time of 0.334033 on 1 procs for 328 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.30994026 -515.314727922 -515.314727922 Force two-norm initial, final = 1.09103 6.31768e-05 Force max component initial, final = 1.03006 3.59877e-05 Final line search alpha, max atom move = 1 3.59877e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26581 | 0.26581 | 0.26581 | 0.0 | 79.57 Neigh | 0.030989 | 0.030989 | 0.030989 | 0.0 | 9.28 Comm | 0.01087 | 0.01087 | 0.01087 | 0.0 | 3.25 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.10 Other | | 0.02599 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 364177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364177 -515.24929 -515.24929 310.79206 -128.46423 42.038173 1018.8023 -515.24929 0 364200 -515.25208 -515.25208 -4.9236612 185.95924 138.82437 -339.55459 -515.25208 0 364300 -515.25236 -515.25236 -3.891306 -3.5150172 -4.2999502 -3.8589506 -515.25236 0 364400 -515.25237 -515.25237 0.84850982 1.1674655 0.48049636 0.89756761 -515.25237 0 364500 -515.25237 -515.25237 -0.0078296293 -0.0067202784 -0.010021097 -0.006747513 -515.25237 0 364600 -515.25237 -515.25237 5.8019277e-06 7.39332e-05 4.5375566e-05 -0.00010190298 -515.25237 0 364700 -515.25237 -515.25237 2.5720766e-08 3.8719477e-08 4.5261796e-09 3.391664e-08 -515.25237 0 364797 -515.25237 -515.25237 1.3344482e-09 2.3649711e-09 5.5919296e-10 1.0791805e-09 -515.25237 0 Loop time of 1.01152 on 1 procs for 620 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.249292305 -515.252370325 -515.252370325 Force two-norm initial, final = 0.855683 8.52951e-12 Force max component initial, final = 0.80699 2.21718e-12 Final line search alpha, max atom move = 1 2.21718e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86314 | 0.86314 | 0.86314 | 0.0 | 85.33 Neigh | 0.033017 | 0.033017 | 0.033017 | 0.0 | 3.26 Comm | 0.01944 | 0.01944 | 0.01944 | 0.0 | 1.92 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.07 Other | | 0.09513 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364797 -515.20209 -515.20209 258.12189 -50.975958 29.167515 796.17411 -515.20209 0 364800 -515.20261 -515.20261 461.27487 127.80702 -20.489471 1276.5071 -515.20261 0 364900 -515.20402 -515.20402 -14.859415 22.309752 -60.83616 -6.051837 -515.20402 0 365000 -515.20403 -515.20403 0.082956039 -0.21460387 0.0410706 0.42240139 -515.20403 0 365100 -515.20403 -515.20403 0.19559801 -0.44607893 0.4853182 0.54755476 -515.20403 0 365200 -515.20403 -515.20403 -0.14721537 -0.40907289 -0.2711277 0.23855448 -515.20403 0 365262 -515.20403 -515.20403 -0.043357984 -0.020155326 -0.04251726 -0.067401367 -515.20403 0 Loop time of 0.588219 on 1 procs for 465 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.202092674 -515.204029856 -515.204029856 Force two-norm initial, final = 0.665845 6.7217e-05 Force max component initial, final = 0.630799 5.33997e-05 Final line search alpha, max atom move = 1 5.33997e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48165 | 0.48165 | 0.48165 | 0.0 | 81.88 Neigh | 0.038195 | 0.038195 | 0.038195 | 0.0 | 6.49 Comm | 0.027349 | 0.027349 | 0.027349 | 0.0 | 4.65 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.08 Other | | 0.04044 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 365262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365262 -515.16979 -515.16979 205.78666 39.020145 15.627476 562.71236 -515.16979 0 365300 -515.17077 -515.17077 -0.89336234 36.021585 -8.4569557 -30.244716 -515.17077 0 365400 -515.17081 -515.17081 3.0214157 2.1792133 5.3341929 1.550841 -515.17081 0 365500 -515.17081 -515.17081 0.3938873 0.50038854 0.19441044 0.48686293 -515.17081 0 365600 -515.17081 -515.17081 0.0021994426 0.0018975727 0.0027163681 0.0019843869 -515.17081 0 365700 -515.17081 -515.17081 2.6778894e-05 -0.00011578795 0.0001629506 3.3174032e-05 -515.17081 0 365800 -515.17081 -515.17081 4.2927358e-08 1.4798152e-08 -1.7656853e-09 1.1574961e-07 -515.17081 0 365853 -515.17081 -515.17081 -2.0180146e-07 -2.9882322e-07 -1.3204207e-07 -1.7453909e-07 -515.17081 0 Loop time of 0.600601 on 1 procs for 591 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.169793055 -515.1708075 -515.1708075 Force two-norm initial, final = 0.471784 3.02839e-10 Force max component initial, final = 0.445922 2.36837e-10 Final line search alpha, max atom move = 1 2.36837e-10 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50668 | 0.50668 | 0.50668 | 0.0 | 84.36 Neigh | 0.026042 | 0.026042 | 0.026042 | 0.0 | 4.34 Comm | 0.01707 | 0.01707 | 0.01707 | 0.0 | 2.84 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.10 Other | | 0.05011 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 365853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365853 -515.15227 -515.15227 101.7891 -9.7429403 4.0007041 311.10953 -515.15227 0 365900 -515.15257 -515.15257 -11.3095 -7.6466748 1.2378257 -27.519651 -515.15257 0 366000 -515.15258 -515.15258 -0.51019262 0.64159646 -0.56648442 -1.6056899 -515.15258 0 366100 -515.15258 -515.15258 0.075461684 0.24821254 0.1564164 -0.17824389 -515.15258 0 366200 -515.15258 -515.15258 0.068840728 0.046501678 0.13765217 0.022368339 -515.15258 0 366300 -515.15258 -515.15258 -0.00049189256 -0.0003744244 -0.00042002762 -0.00068122566 -515.15258 0 366400 -515.15258 -515.15258 -2.081733e-07 1.0664968e-06 7.0951945e-07 -2.4005361e-06 -515.15258 0 366489 -515.15258 -515.15258 1.3535838e-09 -2.7122551e-08 -3.0176068e-08 6.1359371e-08 -515.15258 0 Loop time of 0.850981 on 1 procs for 636 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.152265146 -515.152582009 -515.152582009 Force two-norm initial, final = 0.260583 7.26777e-11 Force max component initial, final = 0.24658 4.86318e-11 Final line search alpha, max atom move = 1 4.86318e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73065 | 0.73065 | 0.73065 | 0.0 | 85.86 Neigh | 0.029481 | 0.029481 | 0.029481 | 0.0 | 3.46 Comm | 0.018156 | 0.018156 | 0.018156 | 0.0 | 2.13 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.08 Other | | 0.07193 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 366489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366489 -515.14713 -515.14713 18.935033 -13.257787 -7.3425954 77.40548 -515.14713 0 366500 -515.14715 -515.14715 3.913156 3.3314866 4.621136 3.7868453 -515.14715 0 366600 -515.14715 -515.14715 0.31787849 -0.011746328 -0.064944541 1.0303263 -515.14715 0 366700 -515.14715 -515.14715 0.041388502 0.039890955 0.062462433 0.021812119 -515.14715 0 366800 -515.14715 -515.14715 0.026966462 0.042952649 0.042732593 -0.0047858562 -515.14715 0 366900 -515.14715 -515.14715 0.00014158741 0.00027309391 0.00021121418 -5.9545869e-05 -515.14715 0 366981 -515.14715 -515.14715 -9.7271652e-08 -1.4512558e-06 -1.5768908e-07 1.3171299e-06 -515.14715 0 Loop time of 0.734944 on 1 procs for 492 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.147131705 -515.147153486 -515.147153486 Force two-norm initial, final = 0.0663796 1.83522e-09 Force max component initial, final = 0.0613553 1.15036e-09 Final line search alpha, max atom move = 1 1.15036e-09 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62067 | 0.62067 | 0.62067 | 0.0 | 84.45 Neigh | 0.018281 | 0.018281 | 0.018281 | 0.0 | 2.49 Comm | 0.025494 | 0.025494 | 0.025494 | 0.0 | 3.47 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.07 Other | | 0.06992 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 366981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366981 -515.15438 -515.15438 -37.670723 39.365487 -17.309841 -135.06782 -515.15438 0 367000 -515.15443 -515.15443 -27.238075 -38.308438 -4.9433899 -38.462398 -515.15443 0 367100 -515.15443 -515.15443 -0.59317296 -0.26017851 -1.4545109 -0.064829407 -515.15443 0 367200 -515.15443 -515.15443 0.35493735 0.076233879 0.057071391 0.93150678 -515.15443 0 367300 -515.15443 -515.15443 0.18697721 0.17755481 0.090026119 0.2933507 -515.15443 0 367400 -515.15443 -515.15443 0.00066572305 -0.0047831741 0.0014902183 0.005290125 -515.15443 0 367482 -515.15443 -515.15443 1.4942404e-05 -0.00012074184 5.5051873e-05 0.00011051718 -515.15443 0 Loop time of 0.599011 on 1 procs for 501 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.154378006 -515.154434395 -515.154434395 Force two-norm initial, final = 0.117385 2.76136e-07 Force max component initial, final = 0.107063 9.57028e-08 Final line search alpha, max atom move = 1 9.57028e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53006 | 0.53006 | 0.53006 | 0.0 | 88.49 Neigh | 0.004848 | 0.004848 | 0.004848 | 0.0 | 0.81 Comm | 0.0221 | 0.0221 | 0.0221 | 0.0 | 3.69 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.09 Other | | 0.04139 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367482 -515.17436 -515.17436 -130.15138 4.9426556 -28.291455 -367.10535 -515.17436 0 367500 -515.17474 -515.17474 5.4445872 19.905669 6.7932502 -10.365157 -515.17474 0 367600 -515.1748 -515.1748 -0.66108137 -3.3381694 -0.49551832 1.8504436 -515.1748 0 367700 -515.1748 -515.1748 0.24568497 0.57375928 0.72746426 -0.56416862 -515.1748 0 367800 -515.1748 -515.1748 0.011441284 0.013989143 0.012253136 0.0080815736 -515.1748 0 367900 -515.1748 -515.1748 5.9719106e-06 0.00020527621 -0.00017143038 -1.5930104e-05 -515.1748 0 367922 -515.1748 -515.1748 1.210995e-06 1.546586e-06 3.5147508e-06 -1.4283519e-06 -515.1748 0 Loop time of 0.582022 on 1 procs for 440 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.174359326 -515.1747989 -515.1747989 Force two-norm initial, final = 0.307014 9.24525e-09 Force max component initial, final = 0.290981 2.78561e-09 Final line search alpha, max atom move = 1 2.78561e-09 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51187 | 0.51187 | 0.51187 | 0.0 | 87.95 Neigh | 0.021387 | 0.021387 | 0.021387 | 0.0 | 3.67 Comm | 0.012707 | 0.012707 | 0.012707 | 0.0 | 2.18 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.08 Other | | 0.03552 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 367922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367922 -515.20941 -515.20941 -211.90279 -11.807931 -37.346668 -586.55378 -515.20941 0 368000 -515.21055 -515.21055 0.75193551 -35.295397 11.948313 25.60289 -515.21055 0 368100 -515.21056 -515.21056 -1.3055923 -0.92609404 -2.6911558 -0.29952707 -515.21056 0 368200 -515.21056 -515.21056 0.72610618 -0.5794114 1.6667289 1.0910011 -515.21056 0 368300 -515.21056 -515.21056 -0.0076924772 -0.017514761 -0.0031577407 -0.0024049302 -515.21056 0 368400 -515.21056 -515.21056 -0.01788405 -0.043167233 -0.0078689614 -0.0026159548 -515.21056 0 368500 -515.21056 -515.21056 -0.00045642774 -0.00044759014 -0.00054464562 -0.00037704746 -515.21056 0 368512 -515.21056 -515.21056 -0.00079998217 0.00031501431 -0.0018955134 -0.00081944743 -515.21056 0 Loop time of 0.684906 on 1 procs for 590 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.209406207 -515.210557075 -515.210557075 Force two-norm initial, final = 0.490719 1.69665e-06 Force max component initial, final = 0.464873 1.50201e-06 Final line search alpha, max atom move = 1 1.50201e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59819 | 0.59819 | 0.59819 | 0.0 | 87.34 Neigh | 0.02171 | 0.02171 | 0.02171 | 0.0 | 3.17 Comm | 0.016447 | 0.016447 | 0.016447 | 0.0 | 2.40 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.09 Other | | 0.04782 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 368512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368512 -515.2594 -515.2594 -243.6273 73.537674 -43.121561 -761.29802 -515.2594 0 368600 -515.26137 -515.26137 3.3015889 2.9709186 -2.0277693 8.9616174 -515.26137 0 368700 -515.26139 -515.26139 0.97871719 3.2965538 -0.76205134 0.40164914 -515.26139 0 368800 -515.26139 -515.26139 -0.24870092 -0.068091985 -0.20043638 -0.47757439 -515.26139 0 368900 -515.26139 -515.26139 -0.065910392 -0.057881302 -0.088174482 -0.051675391 -515.26139 0 369000 -515.26139 -515.26139 -0.00075065854 -0.00066666542 -0.00072354222 -0.00086176798 -515.26139 0 369044 -515.26139 -515.26139 -5.3786675e-05 -1.3566873e-05 -8.7720546e-05 -6.0072604e-05 -515.26139 0 Loop time of 0.755048 on 1 procs for 532 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.259400152 -515.261393233 -515.261393233 Force two-norm initial, final = 0.639948 2.16251e-07 Force max component initial, final = 0.603261 6.94962e-08 Final line search alpha, max atom move = 1 6.94962e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63587 | 0.63587 | 0.63587 | 0.0 | 84.22 Neigh | 0.03651 | 0.03651 | 0.03651 | 0.0 | 4.84 Comm | 0.016429 | 0.016429 | 0.016429 | 0.0 | 2.18 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.07 Other | | 0.06562 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 369044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369044 -515.32319 -515.32319 -272.55011 146.90206 -47.441114 -917.11128 -515.32319 0 369100 -515.32609 -515.32609 16.816221 29.732694 30.134637 -9.4186669 -515.32609 0 369200 -515.32616 -515.32616 4.9692721 1.2638364 6.1314933 7.5124867 -515.32616 0 369300 -515.32616 -515.32616 -1.0154496 0.95560882 -1.7276167 -2.2743408 -515.32616 0 369400 -515.32616 -515.32616 0.88046362 -1.755147 1.2525211 3.1440167 -515.32616 0 369500 -515.32616 -515.32616 0.0055614711 -0.054313202 0.042668288 0.028329327 -515.32616 0 369600 -515.32616 -515.32616 0.00082167391 0.0040359287 -0.0037030934 0.0021321865 -515.32616 0 369639 -515.32616 -515.32616 -0.00052595397 -7.0889406e-06 -0.00099574394 -0.00057502903 -515.32616 0 Loop time of 1.18215 on 1 procs for 595 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.323190398 -515.326164677 -515.326164677 Force two-norm initial, final = 0.777152 9.58259e-07 Force max component initial, final = 0.726577 7.88691e-07 Final line search alpha, max atom move = 1 7.88691e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0126 | 1.0126 | 1.0126 | 0.0 | 85.66 Neigh | 0.058584 | 0.058584 | 0.058584 | 0.0 | 4.96 Comm | 0.016692 | 0.016692 | 0.016692 | 0.0 | 1.41 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.05 Other | | 0.09357 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 369639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369639 -515.39912 -515.39912 -299.63831 198.80486 -51.754334 -1045.9655 -515.39912 0 369700 -515.40302 -515.40302 44.482753 -29.939459 30.319454 133.06826 -515.40302 0 369800 -515.40313 -515.40313 1.865375 6.8254438 -3.2616453 2.0323266 -515.40313 0 369900 -515.40313 -515.40313 -1.4231564 -3.2488645 -3.841653 2.8210483 -515.40313 0 370000 -515.40313 -515.40313 0.52501156 -1.0882047 0.16922494 2.4940144 -515.40313 0 370100 -515.40313 -515.40313 -0.31736769 -0.54378233 -0.25716581 -0.15115494 -515.40313 0 370178 -515.40313 -515.40313 -0.0040558753 -0.00033388687 -0.0040793861 -0.007754353 -515.40313 0 Loop time of 0.759967 on 1 procs for 539 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.399118662 -515.403127914 -515.403127914 Force two-norm initial, final = 0.891372 1.54049e-05 Force max component initial, final = 0.828462 6.14237e-06 Final line search alpha, max atom move = 1 6.14237e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6118 | 0.6118 | 0.6118 | 0.0 | 80.50 Neigh | 0.057806 | 0.057806 | 0.057806 | 0.0 | 7.61 Comm | 0.016466 | 0.016466 | 0.016466 | 0.0 | 2.17 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.07 Other | | 0.07324 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 77 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 : 370178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370178 -515.48636 -515.48636 -369.9246 136.40812 -78.901042 -1167.2809 -515.48636 0 370200 -515.49084 -515.49084 -160.89288 -185.1128 -215.14882 -82.417019 -515.49084 0 370300 -515.49148 -515.49148 13.727124 28.979999 24.318807 -12.117434 -515.49148 0 370400 -515.49149 -515.49149 1.8462098 -0.80636796 3.648725 2.6962724 -515.49149 0 370500 -515.49149 -515.49149 -1.7007942 -0.49835018 -4.8667619 0.26272937 -515.49149 0 370600 -515.49149 -515.49149 0.12015637 0.010941947 0.078148333 0.27137882 -515.49149 0 370700 -515.49149 -515.49149 0.0038557375 -0.0010906281 0.011760597 0.00089724354 -515.49149 0 Loop time of 0.763942 on 1 procs for 522 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.486359096 -515.491486612 -515.491486612 Force two-norm initial, final = 0.987311 9.87677e-06 Force max component initial, final = 0.924298 9.30973e-06 Final line search alpha, max atom move = 1 9.30973e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58196 | 0.58196 | 0.58196 | 0.0 | 76.18 Neigh | 0.09981 | 0.09981 | 0.09981 | 0.0 | 13.07 Comm | 0.028914 | 0.028914 | 0.028914 | 0.0 | 3.78 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.07 Other | | 0.05265 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 370700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370700 -515.58192 -515.58192 -349.14045 201.94489 -69.302937 -1180.0633 -515.58192 0 370800 -515.58745 -515.58745 22.028228 34.449224 1.663379 29.97208 -515.58745 0 370900 -515.58747 -515.58747 -1.0473216 3.8543839 -9.6468559 2.6505072 -515.58747 0 371000 -515.58747 -515.58747 -2.7721197 -5.7289672 -1.9931153 -0.59427656 -515.58747 0 371100 -515.58747 -515.58747 0.50062326 0.40729244 0.59247224 0.5021051 -515.58747 0 371200 -515.58747 -515.58747 0.0010919231 -0.0034887652 0.0080417945 -0.0012772601 -515.58747 0 371209 -515.58747 -515.58747 -0.0010784916 0.0034573928 -0.00029502538 -0.0063978424 -515.58747 0 Loop time of 0.719499 on 1 procs for 509 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.581922038 -515.587467958 -515.587467958 Force two-norm initial, final = 1.00673 6.58157e-06 Force max component initial, final = 0.93412 5.065e-06 Final line search alpha, max atom move = 1 5.065e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58552 | 0.58552 | 0.58552 | 0.0 | 81.38 Neigh | 0.038229 | 0.038229 | 0.038229 | 0.0 | 5.31 Comm | 0.047284 | 0.047284 | 0.047284 | 0.0 | 6.57 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.08 Other | | 0.04784 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 84 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371209 -515.67964 -515.67964 -476.57924 117.37725 -117.25443 -1429.8605 -515.67964 0 371300 -515.68605 -515.68605 3.5673126 12.9914 37.765408 -40.054871 -515.68605 0 371400 -515.68614 -515.68614 0.054813657 0.10760089 0.17718228 -0.1203422 -515.68614 0 371500 -515.68614 -515.68614 -1.0744754 -2.271316 0.20353696 -1.1556472 -515.68614 0 371600 -515.68614 -515.68614 0.15463336 -0.013973955 0.15661293 0.32126112 -515.68614 0 371700 -515.68614 -515.68614 0.049209949 0.12864134 0.0045199336 0.014468573 -515.68614 0 371781 -515.68614 -515.68614 -0.00086281808 2.9443331e-05 -0.0026404374 2.253981e-05 -515.68614 0 Loop time of 0.612643 on 1 procs for 572 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 = -515.679637839 -515.686141903 -515.686141903 Force two-norm initial, final = 1.19213 2.32622e-06 Force max component initial, final = 1.13149 2.08876e-06 Final line search alpha, max atom move = 1 2.08876e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5057 | 0.5057 | 0.5057 | 0.0 | 82.54 Neigh | 0.03863 | 0.03863 | 0.03863 | 0.0 | 6.31 Comm | 0.017961 | 0.017961 | 0.017961 | 0.0 | 2.93 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.09 Other | | 0.04968 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 371781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371781 -515.77197 -515.77197 -446.13842 98.144646 -103.556 -1333.0039 -515.77197 0 371800 -515.77668 -515.77668 130.51971 -85.369221 126.48078 350.44757 -515.77668 0 371900 -515.77733 -515.77733 5.7144239 11.177053 -0.20124182 6.1674603 -515.77733 0 372000 -515.77737 -515.77737 0.20549027 2.6026747 1.8082916 -3.7944954 -515.77737 0 372100 -515.77737 -515.77737 0.72842051 0.34146094 1.4200927 0.42370794 -515.77737 0 372165 -515.77737 -515.77737 0.00045764367 0.0038228067 -0.0024243803 -2.5495425e-05 -515.77737 0 Loop time of 0.417375 on 1 procs for 384 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 = -515.771974635 -515.777367795 -515.777367795 Force two-norm initial, final = 1.10807 7.1912e-06 Force max component initial, final = 1.05446 3.02253e-06 Final line search alpha, max atom move = 1 3.02253e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33634 | 0.33634 | 0.33634 | 0.0 | 80.58 Neigh | 0.035111 | 0.035111 | 0.035111 | 0.0 | 8.41 Comm | 0.012638 | 0.012638 | 0.012638 | 0.0 | 3.03 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.03 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.09 Other | | 0.03281 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372165 -515.84539 -515.84539 -342.8449 69.664614 -65.287791 -1032.9115 -515.84539 0 372200 -515.84841 -515.84841 5.1376319 7.1194206 -14.607929 22.901404 -515.84841 0 372300 -515.84855 -515.84855 1.4623876 2.4440328 -8.1775624 10.120693 -515.84855 0 372400 -515.84855 -515.84855 0.22230723 0.19994084 0.28079183 0.18618902 -515.84855 0 372500 -515.84855 -515.84855 0.14771981 0.077203819 0.22448112 0.1414745 -515.84855 0 372509 -515.84855 -515.84855 0.027871474 -0.01275659 0.032933238 0.063437775 -515.84855 0 Loop time of 0.508078 on 1 procs for 344 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.845386819 -515.848548303 -515.848548303 Force two-norm initial, final = 0.857211 6.10776e-05 Force max component initial, final = 0.816813 5.01714e-05 Final line search alpha, max atom move = 1 5.01714e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43368 | 0.43368 | 0.43368 | 0.0 | 85.36 Neigh | 0.033401 | 0.033401 | 0.033401 | 0.0 | 6.57 Comm | 0.011341 | 0.011341 | 0.011341 | 0.0 | 2.23 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.08 Other | | 0.02914 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 372509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372509 -515.88739 -515.88739 -195.60189 15.154796 -12.79171 -589.16875 -515.88739 0 372600 -515.88834 -515.88834 13.069222 14.708893 -20.681602 45.180374 -515.88834 0 372700 -515.88836 -515.88836 2.3656708 6.1931904 -2.0019597 2.9057817 -515.88836 0 372800 -515.88836 -515.88836 -0.58292832 -0.47139503 -0.76872923 -0.50866069 -515.88836 0 372900 -515.88836 -515.88836 -0.35965475 -0.45538657 -0.28531249 -0.33826518 -515.88836 0 373000 -515.88836 -515.88836 -0.00087743187 -0.0012896845 0.003753676 -0.0050962872 -515.88836 0 373017 -515.88836 -515.88836 -0.011339173 -0.015413799 -0.0098220565 -0.0087816637 -515.88836 0 Loop time of 0.749266 on 1 procs for 508 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.887388903 -515.888363381 -515.888363381 Force two-norm initial, final = 0.486327 2.2483e-05 Force max component initial, final = 0.465799 1.21838e-05 Final line search alpha, max atom move = 1 1.21838e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62991 | 0.62991 | 0.62991 | 0.0 | 84.07 Neigh | 0.050129 | 0.050129 | 0.050129 | 0.0 | 6.69 Comm | 0.017201 | 0.017201 | 0.017201 | 0.0 | 2.30 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.07 Other | | 0.0514 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373017 -515.89006 -515.89006 -23.964919 -58.846862 48.366103 -61.413996 -515.89006 0 373100 -515.89007 -515.89007 3.0946591 2.9640045 0.73669339 5.5832793 -515.89007 0 373200 -515.89007 -515.89007 0.42100362 0.30383572 0.1707896 0.78838555 -515.89007 0 373300 -515.89007 -515.89007 0.0069821037 -0.0070663753 -0.030153435 0.058166121 -515.89007 0 373400 -515.89007 -515.89007 5.3463803e-05 -7.5529265e-05 0.00021565365 2.0267021e-05 -515.89007 0 373500 -515.89007 -515.89007 4.3498508e-06 4.1426554e-06 4.5793875e-06 4.3275094e-06 -515.89007 0 373595 -515.89007 -515.89007 -8.7312953e-09 1.1917901e-09 -6.205871e-09 -2.1179805e-08 -515.89007 0 Loop time of 0.556485 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.890061526 -515.890067132 -515.890067132 Force two-norm initial, final = 0.0775611 2.26675e-11 Force max component initial, final = 0.0485479 1.67428e-11 Final line search alpha, max atom move = 1 1.67428e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49012 | 0.49012 | 0.49012 | 0.0 | 88.07 Neigh | 0.0030718 | 0.0030718 | 0.0030718 | 0.0 | 0.55 Comm | 0.014712 | 0.014712 | 0.014712 | 0.0 | 2.64 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.09 Other | | 0.04796 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 373595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373595 -515.85325 -515.85325 149.68723 -134.14936 108.89515 474.31591 -515.85325 0 373600 -515.85377 -515.85377 -264.37073 -297.01741 -235.80914 -260.28566 -515.85377 0 373700 -515.85401 -515.85401 1.0893953 3.4936398 3.1105845 -3.3360384 -515.85401 0 373800 -515.85401 -515.85401 -1.0438392 -0.45281733 -0.57249868 -2.1062017 -515.85401 0 373900 -515.85401 -515.85401 -0.22033064 0.39455344 -0.68818313 -0.36736224 -515.85401 0 374000 -515.85401 -515.85401 0.0055350317 0.005741719 0.0056940541 0.0051693221 -515.85401 0 374034 -515.85401 -515.85401 0.00011106445 -0.00049153058 -0.00043427241 0.0012589963 -515.85401 0 Loop time of 0.457911 on 1 procs for 439 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 = -515.853248997 -515.854011563 -515.854011563 Force two-norm initial, final = 0.421079 1.12717e-06 Force max component initial, final = 0.374943 9.9517e-07 Final line search alpha, max atom move = 1 9.9517e-07 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38483 | 0.38483 | 0.38483 | 0.0 | 84.04 Neigh | 0.021384 | 0.021384 | 0.021384 | 0.0 | 4.67 Comm | 0.01318 | 0.01318 | 0.01318 | 0.0 | 2.88 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.10 Other | | 0.03798 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374034 -515.7847 -515.7847 283.01081 -212.20749 136.93765 924.30227 -515.7847 0 374100 -515.78729 -515.78729 -12.557195 -21.346094 -20.426603 4.1011125 -515.78729 0 374200 -515.78734 -515.78734 -2.4911733 -0.68126079 -2.0953183 -4.6969408 -515.78734 0 374300 -515.78734 -515.78734 -0.34789348 -0.47586793 0.74127569 -1.3090882 -515.78734 0 374400 -515.78734 -515.78734 0.05251146 -0.12379062 -0.2951497 0.5764747 -515.78734 0 374500 -515.78734 -515.78734 0.0071936958 0.12391971 -0.029833576 -0.072505051 -515.78734 0 374557 -515.78734 -515.78734 -0.013587666 -0.0005671071 -0.010071741 -0.030124149 -515.78734 0 Loop time of 0.688509 on 1 procs for 523 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.784697632 -515.787341511 -515.787341511 Force two-norm initial, final = 0.797459 2.58334e-05 Force max component initial, final = 0.730723 2.38127e-05 Final line search alpha, max atom move = 1 2.38127e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58351 | 0.58351 | 0.58351 | 0.0 | 84.75 Neigh | 0.029641 | 0.029641 | 0.029641 | 0.0 | 4.31 Comm | 0.015591 | 0.015591 | 0.015591 | 0.0 | 2.26 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.07 Other | | 0.05917 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 374557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374557 -515.69732 -515.69732 357.22772 -279.35599 122.06806 1228.9711 -515.69732 0 374600 -515.70157 -515.70157 20.714434 16.619147 12.875833 32.648321 -515.70157 0 374700 -515.70177 -515.70177 -15.133852 -17.700946 -7.8455961 -19.855014 -515.70177 0 374800 -515.70177 -515.70177 -1.0464116 -1.532111 -2.3197209 0.71259722 -515.70177 0 374900 -515.70177 -515.70177 -0.17560538 -0.021336605 -0.65028879 0.14480924 -515.70177 0 375000 -515.70177 -515.70177 -0.31406032 -0.44499216 -0.26304949 -0.23413932 -515.70177 0 375100 -515.70177 -515.70177 -0.0051035228 0.0053504137 -0.026388989 0.0057280069 -515.70177 0 375200 -515.70177 -515.70177 -0.0073253411 -0.022023526 0.017057696 -0.017010194 -515.70177 0 375265 -515.70177 -515.70177 -6.3413182e-06 0.0031724869 -0.0028880632 -0.00030344772 -515.70177 0 Loop time of 0.888346 on 1 procs for 708 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.69732051 -515.701770304 -515.701770304 Force two-norm initial, final = 1.05229 3.46987e-06 Force max component initial, final = 0.971764 2.50961e-06 Final line search alpha, max atom move = 1 2.50961e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75649 | 0.75649 | 0.75649 | 0.0 | 85.16 Neigh | 0.047779 | 0.047779 | 0.047779 | 0.0 | 5.38 Comm | 0.022226 | 0.022226 | 0.022226 | 0.0 | 2.50 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.08 Other | | 0.06099 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375265 -515.6032 -515.6032 434.10864 -256.51017 146.51135 1412.3247 -515.6032 0 375300 -515.60842 -515.60842 -133.57874 -229.30908 -134.97341 -36.453721 -515.60842 0 375400 -515.60886 -515.60886 -4.8997889 2.5115292 -11.877957 -5.3329392 -515.60886 0 375500 -515.60887 -515.60887 -1.3233233 0.76110538 -1.6379789 -3.0930963 -515.60887 0 375600 -515.60887 -515.60887 0.30249279 -1.9301579 0.53658627 2.30105 -515.60887 0 375700 -515.60887 -515.60887 -0.013096422 -0.017377753 -0.010996803 -0.010914709 -515.60887 0 375800 -515.60887 -515.60887 -2.4226248e-05 -0.00019097626 -4.8516604e-05 0.00016681412 -515.60887 0 375900 -515.60887 -515.60887 -6.4048177e-07 5.9626735e-06 -5.4922733e-06 -2.3918456e-06 -515.60887 0 376000 -515.60887 -515.60887 -1.6537803e-07 -6.7552575e-07 -1.3039654e-07 3.0978821e-07 -515.60887 0 376004 -515.60887 -515.60887 -1.4596164e-08 6.433846e-08 -6.3546786e-08 -4.4580167e-08 -515.60887 0 Loop time of 0.989581 on 1 procs for 739 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.603199232 -515.608866661 -515.608866661 Force two-norm initial, final = 1.19811 9.42927e-11 Force max component initial, final = 1.11701 5.09093e-11 Final line search alpha, max atom move = 1 5.09093e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83996 | 0.83996 | 0.83996 | 0.0 | 84.88 Neigh | 0.045208 | 0.045208 | 0.045208 | 0.0 | 4.57 Comm | 0.022973 | 0.022973 | 0.022973 | 0.0 | 2.32 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.08 Other | | 0.08047 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 376004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376004 -515.51224 -515.51224 472.52326 -200.81756 156.2163 1462.171 -515.51224 0 376100 -515.51815 -515.51815 -5.2355346 -4.4993253 -7.2476328 -3.9596458 -515.51815 0 376200 -515.51815 -515.51815 0.20156676 0.14806222 0.56617811 -0.10954005 -515.51815 0 376300 -515.51815 -515.51815 -0.040745759 -0.13086984 0.03892878 -0.030296213 -515.51815 0 376400 -515.51815 -515.51815 -0.044434043 -0.035479242 -0.036134414 -0.061688475 -515.51815 0 376426 -515.51815 -515.51815 -0.02639399 -0.014917055 -0.040286304 -0.023978612 -515.51815 0 Loop time of 0.48026 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.512240819 -515.518153911 -515.518153911 Force two-norm initial, final = 1.23108 4.75998e-05 Force max component initial, final = 1.15678 3.18814e-05 Final line search alpha, max atom move = 1 3.18814e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39282 | 0.39282 | 0.39282 | 0.0 | 81.79 Neigh | 0.032987 | 0.032987 | 0.032987 | 0.0 | 6.87 Comm | 0.014138 | 0.014138 | 0.014138 | 0.0 | 2.94 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.10 Other | | 0.03977 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 376426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376426 -515.43144 -515.43144 479.18617 -115.73895 154.15641 1399.1411 -515.43144 0 376500 -515.43669 -515.43669 -1.5111685 -15.427805 -6.8493255 17.743625 -515.43669 0 376600 -515.43683 -515.43683 -1.3111749 -3.164659 -1.9984578 1.2295922 -515.43683 0 376700 -515.43683 -515.43683 0.56818853 1.5381715 0.12053517 0.045858967 -515.43683 0 376800 -515.43683 -515.43683 -0.071952677 -0.096963049 -0.081778645 -0.037116336 -515.43683 0 376900 -515.43683 -515.43683 -0.0040933426 0.0044286221 -0.022147651 0.0054390009 -515.43683 0 376984 -515.43683 -515.43683 -0.00026114211 -0.001995785 0.0014059447 -0.00019358602 -515.43683 0 Loop time of 0.617151 on 1 procs for 558 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.431443883 -515.43683493 -515.43683493 Force two-norm initial, final = 1.17058 2.03388e-06 Force max component initial, final = 1.10727 1.58013e-06 Final line search alpha, max atom move = 1 1.58013e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51465 | 0.51465 | 0.51465 | 0.0 | 83.39 Neigh | 0.032683 | 0.032683 | 0.032683 | 0.0 | 5.30 Comm | 0.017807 | 0.017807 | 0.017807 | 0.0 | 2.89 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.10 Other | | 0.05131 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 75 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376984 -515.36408 -515.36408 382.76258 -177.79965 109.7745 1216.3129 -515.36408 0 377000 -515.36744 -515.36744 90.154532 137.95412 43.224621 89.284852 -515.36744 0 377100 -515.3681 -515.3681 2.1298727 6.5248868 0.32898679 -0.46425545 -515.3681 0 377200 -515.3681 -515.3681 1.5426844 4.5604613 -1.1592408 1.2268327 -515.3681 0 377300 -515.3681 -515.3681 1.2654725 1.3578603 3.7124995 -1.2739422 -515.3681 0 377400 -515.3681 -515.3681 0.098777358 -0.16095893 0.081647687 0.37564332 -515.3681 0 377500 -515.3681 -515.3681 0.0022262375 -4.7869103e-05 0.0028266781 0.0038999036 -515.3681 0 377529 -515.3681 -515.3681 -0.011944099 -0.027149357 -0.016049613 0.0073666748 -515.3681 0 Loop time of 0.617984 on 1 procs for 545 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.364078982 -515.368102615 -515.368102615 Force two-norm initial, final = 1.02045 2.75972e-05 Force max component initial, final = 0.962918 2.15015e-05 Final line search alpha, max atom move = 1 2.15015e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51761 | 0.51761 | 0.51761 | 0.0 | 83.76 Neigh | 0.028646 | 0.028646 | 0.028646 | 0.0 | 4.64 Comm | 0.017276 | 0.017276 | 0.017276 | 0.0 | 2.80 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.09 Other | | 0.05377 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 377529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377529 -515.31015 -515.31015 344.55322 -96.981011 93.310913 1037.3298 -515.31015 0 377600 -515.31299 -515.31299 14.471047 -3.5306493 13.117206 33.826584 -515.31299 0 377700 -515.31303 -515.31303 0.47410034 0.53561822 0.39174673 0.49493607 -515.31303 0 377800 -515.31303 -515.31303 0.16990936 0.18926095 0.14421912 0.176248 -515.31303 0 377900 -515.31303 -515.31303 -0.0064435678 -0.031237794 -0.019675553 0.031582644 -515.31303 0 378000 -515.31303 -515.31303 -0.0095516972 -0.0083819625 -0.013734196 -0.0065389328 -515.31303 0 378097 -515.31303 -515.31303 7.6727627e-05 0.00046316607 -0.00017096638 -6.2016805e-05 -515.31303 0 Loop time of 0.629079 on 1 procs for 568 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.310152496 -515.313029593 -515.313029593 Force two-norm initial, final = 0.863517 3.97878e-07 Force max component initial, final = 0.821458 3.66892e-07 Final line search alpha, max atom move = 1 3.66892e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53181 | 0.53181 | 0.53181 | 0.0 | 84.54 Neigh | 0.023515 | 0.023515 | 0.023515 | 0.0 | 3.74 Comm | 0.02275 | 0.02275 | 0.02275 | 0.0 | 3.62 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.09 Other | | 0.05035 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378097 -515.27097 -515.27097 249.22294 -14.633268 52.535748 709.76634 -515.27097 0 378100 -515.27134 -515.27134 462.2198 183.00963 89.193232 1114.4565 -515.27134 0 378200 -515.27246 -515.27246 -2.1405565 -8.7447691 -4.6188084 6.9419081 -515.27246 0 378300 -515.27246 -515.27246 -1.4943421 -0.36023081 -2.7643504 -1.3584451 -515.27246 0 378400 -515.27246 -515.27246 -0.59394965 -1.1823246 0.00056479812 -0.60008915 -515.27246 0 378500 -515.27246 -515.27246 -0.014311479 -0.014663565 -0.038008555 0.0097376838 -515.27246 0 378600 -515.27246 -515.27246 -0.026978484 -0.044288357 -0.023884995 -0.012762101 -515.27246 0 378700 -515.27246 -515.27246 -0.023719079 0.0010257526 -0.034938516 -0.037244475 -515.27246 0 378800 -515.27246 -515.27246 -0.0053682508 -0.010875765 -0.0053021555 7.3167514e-05 -515.27246 0 378900 -515.27246 -515.27246 4.6454625e-07 -1.7625827e-05 -1.4882071e-05 3.3901536e-05 -515.27246 0 378941 -515.27246 -515.27246 -1.0509787e-07 3.9345927e-07 -7.5811645e-07 4.9363561e-08 -515.27246 0 Loop time of 1.2246 on 1 procs for 844 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.27096784 -515.272459786 -515.272459786 Force two-norm initial, final = 0.592069 7.7703e-10 Force max component initial, final = 0.562206 6.00624e-10 Final line search alpha, max atom move = 1 6.00624e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.063 | 1.063 | 1.063 | 0.0 | 86.81 Neigh | 0.033385 | 0.033385 | 0.033385 | 0.0 | 2.73 Comm | 0.025657 | 0.025657 | 0.025657 | 0.0 | 2.10 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.017392 | 0.017392 | 0.017392 | 0.0 | 1.42 Other | | 0.08495 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 378941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378941 -515.24645 -515.24645 178.72269 50.816822 27.884468 457.46679 -515.24645 0 379000 -515.24709 -515.24709 29.550191 19.19835 40.243318 29.208904 -515.24709 0 379100 -515.24711 -515.24711 -4.2152911 -2.65753 -9.202905 -0.7854384 -515.24711 0 379200 -515.24711 -515.24711 -0.62024423 -1.0759232 -1.8855241 1.1007145 -515.24711 0 379300 -515.24711 -515.24711 -0.84544076 -0.55473836 -0.49750563 -1.4840783 -515.24711 0 379400 -515.24711 -515.24711 -0.18710832 -0.25438697 -0.27962598 -0.02731201 -515.24711 0 379477 -515.24711 -515.24711 0.015405329 0.033511661 -0.0029616317 0.015665959 -515.24711 0 Loop time of 1.09521 on 1 procs for 536 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.24645126 -515.247108596 -515.247108596 Force two-norm initial, final = 0.384614 5.75532e-05 Force max component initial, final = 0.362428 2.65527e-05 Final line search alpha, max atom move = 1 2.65527e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87732 | 0.87732 | 0.87732 | 0.0 | 80.10 Neigh | 0.05087 | 0.05087 | 0.05087 | 0.0 | 4.64 Comm | 0.033292 | 0.033292 | 0.033292 | 0.0 | 3.04 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.06 Other | | 0.133 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379477 -515.23527 -515.23527 46.914665 -42.202727 3.4468821 179.49984 -515.23527 0 379500 -515.23537 -515.23537 -13.160706 15.926953 -15.959985 -39.449085 -515.23537 0 379600 -515.23538 -515.23538 -0.067168237 -1.0579456 0.12519851 0.73124234 -515.23538 0 379700 -515.23538 -515.23538 -0.070790916 -0.067160962 0.035361827 -0.18057361 -515.23538 0 379800 -515.23538 -515.23538 -0.0090708013 -0.023199959 0.028210891 -0.032223336 -515.23538 0 379900 -515.23538 -515.23538 -1.71522e-05 -1.6398688e-05 -1.62254e-05 -1.8832512e-05 -515.23538 0 379986 -515.23538 -515.23538 -7.7602152e-09 -7.3165543e-09 -6.0984374e-09 -9.865654e-09 -515.23538 0 Loop time of 0.981529 on 1 procs for 509 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.235272386 -515.235383848 -515.235383848 Force two-norm initial, final = 0.154508 1.45521e-11 Force max component initial, final = 0.142228 7.81699e-12 Final line search alpha, max atom move = 1 7.81699e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84177 | 0.84177 | 0.84177 | 0.0 | 85.76 Neigh | 0.026628 | 0.026628 | 0.026628 | 0.0 | 2.71 Comm | 0.029878 | 0.029878 | 0.029878 | 0.0 | 3.04 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.06 Other | | 0.08261 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 379986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379986 -515.23637 -515.23637 -11.193735 13.671739 -13.664948 -33.587995 -515.23637 0 380000 -515.23637 -515.23637 0.7447354 5.8069449 -4.7707903 1.1980516 -515.23637 0 380100 -515.23637 -515.23637 -0.66396192 -0.90111371 -1.2312582 0.14048619 -515.23637 0 380200 -515.23637 -515.23637 0.21230098 0.20349749 0.016721507 0.41668395 -515.23637 0 380300 -515.23638 -515.23638 -0.084319103 -0.096909802 -0.15830884 0.0022613279 -515.23638 0 380400 -515.23638 -515.23638 0.022746505 0.0015785724 -0.017577565 0.084238509 -515.23638 0 380468 -515.23638 -515.23638 0.00014958372 0.00018799692 2.6228713e-05 0.00023452553 -515.23638 0 Loop time of 0.951094 on 1 procs for 482 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.236372312 -515.236375005 -515.236375005 Force two-norm initial, final = 0.0314391 2.73429e-07 Force max component initial, final = 0.0266148 1.85836e-07 Final line search alpha, max atom move = 1 1.85836e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79394 | 0.79394 | 0.79394 | 0.0 | 83.48 Neigh | 0.018773 | 0.018773 | 0.018773 | 0.0 | 1.97 Comm | 0.018637 | 0.018637 | 0.018637 | 0.0 | 1.96 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.05 Other | | 0.1191 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380468 -515.2499 -515.2499 -67.673219 68.633976 -30.224331 -241.4293 -515.2499 0 380500 -515.25007 -515.25007 -18.696743 -7.7864453 -29.32807 -18.975713 -515.25007 0 380600 -515.25009 -515.25009 0.12729175 0.12224263 0.18659912 0.073033496 -515.25009 0 380700 -515.25009 -515.25009 0.033765464 0.053013403 0.021464262 0.026818727 -515.25009 0 380735 -515.25009 -515.25009 -0.057340449 0.038403915 -0.012075176 -0.19835009 -515.25009 0 Loop time of 0.600136 on 1 procs for 267 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.249903332 -515.250090255 -515.250090255 Force two-norm initial, final = 0.209803 0.000162521 Force max component initial, final = 0.191304 0.000157172 Final line search alpha, max atom move = 1 0.000157172 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48718 | 0.48718 | 0.48718 | 0.0 | 81.18 Neigh | 0.046642 | 0.046642 | 0.046642 | 0.0 | 7.77 Comm | 0.0086215 | 0.0086215 | 0.0086215 | 0.0 | 1.44 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.05 Other | | 0.05732 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 380735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380735 -515.27729 -515.27729 -198.14799 -51.533307 -49.89496 -493.01569 -515.27729 0 380800 -515.27808 -515.27808 -33.880191 -44.98383 -21.698799 -34.957944 -515.27808 0 380900 -515.2781 -515.2781 1.5155741 2.8737221 -0.054485227 1.7274854 -515.2781 0 381000 -515.2781 -515.2781 2.1535255 0.40082405 3.2649393 2.7948133 -515.2781 0 381100 -515.2781 -515.2781 -0.19121152 -0.0097902318 -0.10409677 -0.45974757 -515.2781 0 381200 -515.2781 -515.2781 -0.21501284 -0.32674554 -0.2775998 -0.040693159 -515.2781 0 381300 -515.2781 -515.2781 -0.015562816 -0.019244089 -0.024655431 -0.0027889265 -515.2781 0 381400 -515.2781 -515.2781 -0.006426342 -0.0086618539 -0.012000853 0.0013836811 -515.2781 0 381500 -515.2781 -515.2781 2.677063e-06 -0.00017774509 0.00013706694 4.8709342e-05 -515.2781 0 381560 -515.2781 -515.2781 8.6975357e-09 1.6219254e-07 1.7957537e-07 -3.1567531e-07 -515.2781 0 Loop time of 1.63378 on 1 procs for 825 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.277290942 -515.278097092 -515.278097092 Force two-norm initial, final = 0.415355 5.05648e-10 Force max component initial, final = 0.390634 2.50119e-10 Final line search alpha, max atom move = 1 2.50119e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3518 | 1.3518 | 1.3518 | 0.0 | 82.74 Neigh | 0.032167 | 0.032167 | 0.032167 | 0.0 | 1.97 Comm | 0.091373 | 0.091373 | 0.091373 | 0.0 | 5.59 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.05 Other | | 0.1574 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 381560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381560 -515.31982 -515.31982 -230.12361 42.609612 -63.082909 -669.89754 -515.31982 0 381600 -515.32128 -515.32128 -4.2751824 88.287961 -14.284258 -86.82925 -515.32128 0 381700 -515.32135 -515.32135 0.0072344846 7.1837751 -9.0769436 1.914872 -515.32135 0 381800 -515.32135 -515.32135 -0.57632443 -2.4465391 1.8277139 -1.1101481 -515.32135 0 381900 -515.32135 -515.32135 1.3154605 1.5614997 1.9802284 0.40465334 -515.32135 0 382000 -515.32135 -515.32135 -0.036031567 0.017266534 -0.06468141 -0.060679825 -515.32135 0 382100 -515.32135 -515.32135 -0.021118791 -0.0022226406 -0.041525298 -0.019608433 -515.32135 0 382200 -515.32135 -515.32135 -0.010251681 0.0046948595 -0.020914935 -0.014534967 -515.32135 0 382300 -515.32135 -515.32135 -0.0010726963 -0.0015730164 -6.2643662e-06 -0.0016388082 -515.32135 0 382400 -515.32135 -515.32135 -1.9492816e-06 1.4145513e-05 -2.2402221e-05 2.4088633e-06 -515.32135 0 382417 -515.32135 -515.32135 1.9241999e-05 2.4456261e-05 2.1725835e-05 1.1543902e-05 -515.32135 0 Loop time of 1.70406 on 1 procs for 857 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.319816684 -515.321347281 -515.321347281 Force two-norm initial, final = 0.563113 2.75435e-08 Force max component initial, final = 0.530701 1.93705e-08 Final line search alpha, max atom move = 1 1.93705e-08 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.457 | 1.457 | 1.457 | 0.0 | 85.50 Neigh | 0.0575 | 0.0575 | 0.0575 | 0.0 | 3.37 Comm | 0.039795 | 0.039795 | 0.039795 | 0.0 | 2.34 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.05 Other | | 0.1487 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 382417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382417 -515.37618 -515.37618 -259.58962 124.4097 -75.137887 -828.04067 -515.37618 0 382500 -515.37856 -515.37856 9.3411061 -5.5123851 14.123597 19.412106 -515.37856 0 382600 -515.37858 -515.37858 0.13639328 4.6597762 -3.2551081 -0.99548828 -515.37858 0 382700 -515.37858 -515.37858 0.85132695 0.3834624 0.9050147 1.2655037 -515.37858 0 382800 -515.37858 -515.37858 0.0096073525 0.013567875 0.017412275 -0.0021580923 -515.37858 0 382900 -515.37858 -515.37858 0.0016120645 -0.0011109013 0.004005879 0.0019412158 -515.37858 0 383000 -515.37858 -515.37858 9.4702111e-05 7.3875445e-05 0.00010415924 0.00010607164 -515.37858 0 383100 -515.37858 -515.37858 1.6544358e-07 -1.1908672e-07 1.7424566e-07 4.4117181e-07 -515.37858 0 383200 -515.37858 -515.37858 3.4420667e-09 1.2141747e-09 7.5098298e-09 1.6021955e-09 -515.37858 0 383202 -515.37858 -515.37858 -1.9902753e-08 5.0410913e-08 -1.7627239e-08 -9.2491934e-08 -515.37858 0 Loop time of 1.53802 on 1 procs for 785 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.376178527 -515.378584538 -515.378584538 Force two-norm initial, final = 0.702388 8.49979e-11 Force max component initial, final = 0.65586 7.32631e-11 Final line search alpha, max atom move = 1 7.32631e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.297 | 1.297 | 1.297 | 0.0 | 84.33 Neigh | 0.088885 | 0.088885 | 0.088885 | 0.0 | 5.78 Comm | 0.053886 | 0.053886 | 0.053886 | 0.0 | 3.50 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.05 Other | | 0.09732 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 383202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383202 -515.44461 -515.44461 -290.26982 179.1279 -88.643629 -961.29372 -515.44461 0 383300 -515.44794 -515.44794 4.5009598 11.072988 3.1540198 -0.72412833 -515.44794 0 383400 -515.44797 -515.44797 0.58009029 0.13437784 1.2752315 0.33066156 -515.44797 0 383500 -515.44797 -515.44797 0.37035208 1.2965532 -0.093467849 -0.09202915 -515.44797 0 383600 -515.44797 -515.44797 -0.028577752 -0.048100087 0.055967128 -0.093600297 -515.44797 0 383700 -515.44797 -515.44797 0.073914564 0.090237847 0.087831865 0.04367398 -515.44797 0 383800 -515.44797 -515.44797 -0.034918689 -0.053683852 -0.018706 -0.032366214 -515.44797 0 383900 -515.44797 -515.44797 -0.0043831668 0.0094917808 -0.024572767 0.0019314855 -515.44797 0 384000 -515.44797 -515.44797 3.4516143e-07 -4.34028e-06 -7.0364861e-06 1.241225e-05 -515.44797 0 384032 -515.44797 -515.44797 9.6535757e-07 6.3713204e-06 -4.4070569e-06 9.3180925e-07 -515.44797 0 Loop time of 1.03246 on 1 procs for 830 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.444609122 -515.447968902 -515.447968902 Force two-norm initial, final = 0.820841 8.21006e-09 Force max component initial, final = 0.761237 5.04365e-09 Final line search alpha, max atom move = 1 5.04365e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86222 | 0.86222 | 0.86222 | 0.0 | 83.51 Neigh | 0.079468 | 0.079468 | 0.079468 | 0.0 | 7.70 Comm | 0.022964 | 0.022964 | 0.022964 | 0.0 | 2.22 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.08 Other | | 0.06687 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384032 -515.52425 -515.52425 -359.73259 126.52916 -121.7193 -1084.0076 -515.52425 0 384100 -515.52855 -515.52855 -31.287481 -97.586067 67.030725 -63.3071 -515.52855 0 384200 -515.52863 -515.52863 -0.52113556 2.8762635 -3.885652 -0.55401823 -515.52863 0 384300 -515.52864 -515.52864 2.0238971 1.5888247 2.4935788 1.9892878 -515.52864 0 384400 -515.52864 -515.52864 -0.064801947 -0.013331513 -0.086570161 -0.094504166 -515.52864 0 384500 -515.52864 -515.52864 -1.8175606e-05 3.5517007e-05 0.00014075824 -0.00023080207 -515.52864 0 384600 -515.52864 -515.52864 -3.1882715e-07 -2.5688274e-07 -3.2928487e-07 -3.7031385e-07 -515.52864 0 384608 -515.52864 -515.52864 -1.6681834e-07 6.5992686e-07 -3.7839957e-07 -7.819823e-07 -515.52864 0 Loop time of 0.606764 on 1 procs for 576 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 = -515.524251992 -515.528635571 -515.528635571 Force two-norm initial, final = 0.920084 8.90267e-10 Force max component initial, final = 0.858195 6.19124e-10 Final line search alpha, max atom move = 1 6.19124e-10 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49381 | 0.49381 | 0.49381 | 0.0 | 81.38 Neigh | 0.044279 | 0.044279 | 0.044279 | 0.0 | 7.30 Comm | 0.018407 | 0.018407 | 0.018407 | 0.0 | 3.03 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.09 Other | | 0.04955 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 384608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384608 -515.61188 -515.61188 -335.41215 206.43059 -116.56458 -1096.1024 -515.61188 0 384700 -515.61649 -515.61649 -17.029891 -20.164531 -41.142864 10.217721 -515.61649 0 384800 -515.61654 -515.61654 1.5545126 2.1015414 1.4147359 1.1472605 -515.61654 0 384900 -515.61654 -515.61654 0.2588501 0.52277691 0.38700112 -0.13322772 -515.61654 0 385000 -515.61654 -515.61654 -0.00081480008 -0.017933831 -0.014242227 0.029731658 -515.61654 0 385082 -515.61654 -515.61654 -3.7413914e-05 0.00038812573 0.0012688392 -0.0017692067 -515.61654 0 Loop time of 0.894781 on 1 procs for 474 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.61187892 -515.616537359 -515.616537359 Force two-norm initial, final = 0.94085 1.76196e-06 Force max component initial, final = 0.867511 1.40037e-06 Final line search alpha, max atom move = 1 1.40037e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69566 | 0.69566 | 0.69566 | 0.0 | 77.75 Neigh | 0.082661 | 0.082661 | 0.082661 | 0.0 | 9.24 Comm | 0.01433 | 0.01433 | 0.01433 | 0.0 | 1.60 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.016092 | 0.016092 | 0.016092 | 0.0 | 1.80 Other | | 0.08597 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385082 -515.70079 -515.70079 -362.40763 217.2167 -107.46323 -1196.9763 -515.70079 0 385100 -515.70509 -515.70509 -85.874448 97.308931 -291.24107 -63.691201 -515.70509 0 385200 -515.70589 -515.70589 -1.9278431 -2.6873581 -2.1666732 -0.929498 -515.70589 0 385300 -515.70589 -515.70589 1.0511781 -1.3213158 1.5020198 2.9728304 -515.70589 0 385400 -515.7059 -515.7059 -0.05181522 0.013817502 0.071266641 -0.2405298 -515.7059 0 385500 -515.7059 -515.7059 -0.004804945 -0.012714594 -0.0015104604 -0.00018978054 -515.7059 0 385600 -515.7059 -515.7059 -3.729384e-05 -0.00015570682 6.2235925e-05 -1.8410626e-05 -515.7059 0 385675 -515.7059 -515.7059 0.0001290141 0.0001079284 0.00016914722 0.00010996667 -515.7059 0 Loop time of 1.02168 on 1 procs for 593 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.700789268 -515.705895025 -515.705895025 Force two-norm initial, final = 1.01536 1.83225e-07 Force max component initial, final = 0.94708 1.33796e-07 Final line search alpha, max atom move = 1 1.33796e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87269 | 0.87269 | 0.87269 | 0.0 | 85.42 Neigh | 0.027616 | 0.027616 | 0.027616 | 0.0 | 2.70 Comm | 0.029815 | 0.029815 | 0.029815 | 0.0 | 2.92 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.06 Other | | 0.0908 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385675 -515.78488 -515.78488 -342.72779 210.94737 -102.08616 -1137.0446 -515.78488 0 385700 -515.78854 -515.78854 24.873239 31.199928 16.733292 26.686495 -515.78854 0 385800 -515.78897 -515.78897 14.264371 24.825867 21.917208 -3.9499613 -515.78897 0 385900 -515.78898 -515.78898 -5.8460121 -24.516773 9.2859187 -2.3071817 -515.78898 0 386000 -515.78898 -515.78898 0.058126251 0.33579784 -0.095232145 -0.06618694 -515.78898 0 386100 -515.78898 -515.78898 0.0024184218 0.017521169 -0.0090170383 -0.0012488652 -515.78898 0 386200 -515.78898 -515.78898 1.0770442e-06 -7.2093865e-06 3.3545199e-06 7.0859993e-06 -515.78898 0 386300 -515.78898 -515.78898 -3.0583289e-06 -6.8330719e-06 1.3195945e-06 -3.6615093e-06 -515.78898 0 386387 -515.78898 -515.78898 4.2359288e-09 -4.9484848e-09 -1.0755354e-08 2.8411625e-08 -515.78898 0 Loop time of 1.47905 on 1 procs for 712 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.784884078 -515.788984502 -515.788984502 Force two-norm initial, final = 0.96077 3.53718e-11 Force max component initial, final = 0.899376 2.24761e-11 Final line search alpha, max atom move = 1 2.24761e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1993 | 1.1993 | 1.1993 | 0.0 | 81.09 Neigh | 0.065231 | 0.065231 | 0.065231 | 0.0 | 4.41 Comm | 0.050937 | 0.050937 | 0.050937 | 0.0 | 3.44 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.05 Other | | 0.1627 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 386387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386387 -515.85039 -515.85039 -314.51168 123.5152 -131.50808 -935.54215 -515.85039 0 386400 -515.85246 -515.85246 -155.54032 -192.46284 -203.35396 -70.804166 -515.85246 0 386500 -515.85294 -515.85294 6.5435965 -1.3200659 5.4475497 15.503306 -515.85294 0 386600 -515.85294 -515.85294 0.38027528 0.15962341 0.87062989 0.11057254 -515.85294 0 386700 -515.85294 -515.85294 0.25686691 -0.12331371 0.71908986 0.17482459 -515.85294 0 386800 -515.85294 -515.85294 0.066196665 0.044630391 0.065372955 0.08858665 -515.85294 0 386900 -515.85294 -515.85294 -0.0015797638 -0.00041671564 -0.0023766106 -0.0019459652 -515.85294 0 387000 -515.85294 -515.85294 -2.1916571e-06 1.5380606e-06 -1.284993e-05 4.7368976e-06 -515.85294 0 387058 -515.85294 -515.85294 1.0220182e-05 1.5490186e-05 -7.1499632e-07 1.5885357e-05 -515.85294 0 Loop time of 1.36463 on 1 procs for 671 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.850386322 -515.852940546 -515.852940546 Force two-norm initial, final = 0.785222 1.76141e-08 Force max component initial, final = 0.739805 1.2563e-08 Final line search alpha, max atom move = 1 1.2563e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1773 | 1.1773 | 1.1773 | 0.0 | 86.27 Neigh | 0.031093 | 0.031093 | 0.031093 | 0.0 | 2.28 Comm | 0.020196 | 0.020196 | 0.020196 | 0.0 | 1.48 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.05 Other | | 0.1352 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 387058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387058 -515.88519 -515.88519 -165.99066 80.507653 -86.27673 -492.20289 -515.88519 0 387100 -515.8858 -515.8858 -5.3096464 -8.4462537 38.126774 -45.60946 -515.8858 0 387200 -515.88584 -515.88584 -0.42689263 0.38947699 -2.6968932 1.0267384 -515.88584 0 387300 -515.88584 -515.88584 -0.48794351 2.6286357 -2.0905255 -2.0019407 -515.88584 0 387400 -515.88584 -515.88584 -0.23328 -0.46522059 -0.38689403 0.15227463 -515.88584 0 387500 -515.88584 -515.88584 -0.010133326 0.0081064311 -0.010227546 -0.028278862 -515.88584 0 387501 -515.88584 -515.88584 0.0080558357 0.011984757 0.0092874009 0.0028953495 -515.88584 0 Loop time of 0.928363 on 1 procs for 443 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.885187248 -515.885840972 -515.885840972 Force two-norm initial, final = 0.415334 1.41443e-05 Force max component initial, final = 0.389139 9.47335e-06 Final line search alpha, max atom move = 1 9.47335e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74171 | 0.74171 | 0.74171 | 0.0 | 79.89 Neigh | 0.046986 | 0.046986 | 0.046986 | 0.0 | 5.06 Comm | 0.033917 | 0.033917 | 0.033917 | 0.0 | 3.65 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.05 Other | | 0.1052 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 387501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387501 -515.88092 -515.88092 6.8385229 12.15274 -28.847623 37.210452 -515.88092 0 387600 -515.88094 -515.88094 -0.073118849 -0.048590678 -0.10008443 -0.070681434 -515.88094 0 387700 -515.88094 -515.88094 -0.00011132248 0.00014769687 0.00040733583 -0.00088900013 -515.88094 0 387746 -515.88094 -515.88094 -0.0041321493 -0.0025248892 -0.0063186873 -0.0035528712 -515.88094 0 Loop time of 0.287996 on 1 procs for 245 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.880921526 -515.880940214 -515.880940214 Force two-norm initial, final = 0.0457315 6.08071e-06 Force max component initial, final = 0.0294157 4.99514e-06 Final line search alpha, max atom move = 1 4.99514e-06 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25479 | 0.25479 | 0.25479 | 0.0 | 88.47 Neigh | 0.0014832 | 0.0014832 | 0.0014832 | 0.0 | 0.52 Comm | 0.0072436 | 0.0072436 | 0.0072436 | 0.0 | 2.52 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.09 Other | | 0.02419 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 387746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387746 -515.83743 -515.83743 181.65658 -64.73791 32.3733 577.33436 -515.83743 0 387800 -515.83852 -515.83852 -25.998876 9.8730286 -39.050102 -48.819555 -515.83852 0 387900 -515.83855 -515.83855 1.5260722 2.0670241 -0.57782463 3.0890171 -515.83855 0 388000 -515.83855 -515.83855 0.76976048 1.962747 0.017969269 0.32856514 -515.83855 0 388100 -515.83855 -515.83855 -0.014255482 -0.02030535 -0.0036995758 -0.018761521 -515.83855 0 388143 -515.83855 -515.83855 -0.0037818722 0.020189526 -0.014026585 -0.017508558 -515.83855 0 Loop time of 0.815333 on 1 procs for 397 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.837434091 -515.838551087 -515.838551087 Force two-norm initial, final = 0.488121 3.43371e-05 Force max component initial, final = 0.456398 1.59636e-05 Final line search alpha, max atom move = 1 1.59636e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65522 | 0.65522 | 0.65522 | 0.0 | 80.36 Neigh | 0.040221 | 0.040221 | 0.040221 | 0.0 | 4.93 Comm | 0.0176 | 0.0176 | 0.0176 | 0.0 | 2.16 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.06 Other | | 0.1018 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 388143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388143 -515.76242 -515.76242 333.66285 -130.33148 87.469372 1043.8507 -515.76242 0 388200 -515.76564 -515.76564 -66.224614 -80.680192 -45.23752 -72.75613 -515.76564 0 388300 -515.76577 -515.76577 -0.76864316 -5.0084844 1.7523064 0.95024842 -515.76577 0 388400 -515.76577 -515.76577 0.047550759 -0.34797854 -0.27513704 0.76576786 -515.76577 0 388500 -515.76577 -515.76577 0.0038961019 0.0036748487 0.0040598533 0.0039536037 -515.76577 0 388600 -515.76577 -515.76577 -1.5475773e-06 3.1513797e-06 2.8404164e-05 -3.6198276e-05 -515.76577 0 388700 -515.76577 -515.76577 -4.5754331e-08 -2.6978548e-07 -8.3224017e-08 2.157465e-07 -515.76577 0 388760 -515.76577 -515.76577 1.2598856e-08 2.518137e-08 3.3236776e-09 9.29152e-09 -515.76577 0 Loop time of 0.80554 on 1 procs for 617 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.762418311 -515.765768559 -515.765768559 Force two-norm initial, final = 0.88089 2.21134e-11 Force max component initial, final = 0.825288 1.99161e-11 Final line search alpha, max atom move = 1 1.99161e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61349 | 0.61349 | 0.61349 | 0.0 | 76.16 Neigh | 0.10107 | 0.10107 | 0.10107 | 0.0 | 12.55 Comm | 0.020703 | 0.020703 | 0.020703 | 0.0 | 2.57 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.09 Other | | 0.06944 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 388760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388760 -515.66802 -515.66802 445.89751 -169.10018 129.29295 1377.4998 -515.66802 0 388800 -515.67339 -515.67339 -15.578086 49.193376 52.162255 -148.08989 -515.67339 0 388900 -515.67358 -515.67358 1.7332796 -7.9053191 5.6993873 7.4057706 -515.67358 0 389000 -515.67358 -515.67358 1.1253873 4.04471 2.5843664 -3.2529143 -515.67358 0 389100 -515.67358 -515.67358 1.1180218 -0.074483856 2.9083967 0.52015247 -515.67358 0 389200 -515.67358 -515.67358 -0.021320292 -0.033275306 0.030669304 -0.061354873 -515.67358 0 389222 -515.67358 -515.67358 -0.11612034 -0.18044559 -0.00013536486 -0.16778007 -515.67358 0 Loop time of 0.573008 on 1 procs for 462 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.668020959 -515.673582253 -515.673582253 Force two-norm initial, final = 1.16057 0.000196022 Force max component initial, final = 1.08931 0.000142761 Final line search alpha, max atom move = 1 0.000142761 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46513 | 0.46513 | 0.46513 | 0.0 | 81.17 Neigh | 0.049322 | 0.049322 | 0.049322 | 0.0 | 8.61 Comm | 0.016218 | 0.016218 | 0.016218 | 0.0 | 2.83 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.08 Other | | 0.04177 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 103 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 : 389222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389222 -515.56679 -515.56679 472.52655 -209.59063 110.63555 1516.5347 -515.56679 0 389300 -515.57342 -515.57342 18.843445 33.132394 88.302175 -64.904235 -515.57342 0 389400 -515.57354 -515.57354 -5.8968804 -2.7774408 -0.54176521 -14.371435 -515.57354 0 389500 -515.57354 -515.57354 -2.3399161 -3.4277486 -0.0051342002 -3.5868655 -515.57354 0 389600 -515.57354 -515.57354 -0.033694491 -0.052585956 -0.048578923 8.1406576e-05 -515.57354 0 389700 -515.57354 -515.57354 -0.0043007252 -0.0054887335 -0.0020284417 -0.0053850004 -515.57354 0 389772 -515.57354 -515.57354 -0.0058079584 -0.0052687132 -0.0086005076 -0.0035546542 -515.57354 0 Loop time of 0.646109 on 1 procs for 550 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.566791249 -515.573539844 -515.573539844 Force two-norm initial, final = 1.27728 8.4859e-06 Force max component initial, final = 1.19961 6.80516e-06 Final line search alpha, max atom move = 1 6.80516e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53224 | 0.53224 | 0.53224 | 0.0 | 82.38 Neigh | 0.046324 | 0.046324 | 0.046324 | 0.0 | 7.17 Comm | 0.018195 | 0.018195 | 0.018195 | 0.0 | 2.82 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.09 Other | | 0.04867 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 389772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389772 -515.52266 -515.52266 302.73516 86.562548 -46.997547 868.64047 -515.52266 0 389800 -515.52447 -515.52447 -34.52701 -9.6632862 -76.849105 -17.068638 -515.52447 0 389900 -515.52468 -515.52468 2.2570223 12.819938 -4.7373714 -1.3114995 -515.52468 0 390000 -515.52468 -515.52468 0.046499726 0.50632109 -0.56636815 0.19954624 -515.52468 0 390100 -515.52468 -515.52468 0.12349715 0.11557721 0.23321511 0.021699134 -515.52468 0 390186 -515.52468 -515.52468 0.0032872373 0.0030758759 0.009328445 -0.0025426088 -515.52468 0 Loop time of 0.449881 on 1 procs for 414 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 = -515.522657091 -515.524681752 -515.524681752 Force two-norm initial, final = 0.721785 8.94416e-06 Force max component initial, final = 0.687343 7.38336e-06 Final line search alpha, max atom move = 1 7.38336e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34962 | 0.34962 | 0.34962 | 0.0 | 77.71 Neigh | 0.035665 | 0.035665 | 0.035665 | 0.0 | 7.93 Comm | 0.029379 | 0.029379 | 0.029379 | 0.0 | 6.53 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.10 Other | | 0.03463 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 390186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390186 -515.41778 -515.41778 505.64504 -153.53355 90.040513 1580.4282 -515.41778 0 390200 -515.4241 -515.4241 39.003108 46.308892 56.42606 14.274371 -515.4241 0 390300 -515.42526 -515.42526 36.061062 37.341812 20.746145 50.09523 -515.42526 0 390400 -515.42527 -515.42527 0.42385146 -1.5638189 1.4488435 1.3865298 -515.42527 0 390500 -515.42527 -515.42527 -0.096629258 0.22029016 -0.64327012 0.13309219 -515.42527 0 390600 -515.42527 -515.42527 -0.066823067 -0.037852551 -0.084830837 -0.077785814 -515.42527 0 390691 -515.42527 -515.42527 0.022841913 0.036803084 0.015949644 0.015773011 -515.42527 0 Loop time of 0.900244 on 1 procs for 505 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.41777639 -515.425272684 -515.425272684 Force two-norm initial, final = 1.32423 3.45338e-05 Force max component initial, final = 1.25084 2.91431e-05 Final line search alpha, max atom move = 1 2.91431e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77162 | 0.77162 | 0.77162 | 0.0 | 85.71 Neigh | 0.039337 | 0.039337 | 0.039337 | 0.0 | 4.37 Comm | 0.022624 | 0.022624 | 0.022624 | 0.0 | 2.51 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.06 Other | | 0.06602 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 390691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390691 -515.33104 -515.33104 464.3935 -142.71956 62.913264 1472.9868 -515.33104 0 390700 -515.33598 -515.33598 -227.43422 -444.67442 74.966547 -312.59478 -515.33598 0 390800 -515.33742 -515.33742 -5.143329 -16.44634 -4.1627908 5.1791438 -515.33742 0 390900 -515.33743 -515.33743 -0.48056348 -4.5759168 3.0014976 0.13272877 -515.33743 0 391000 -515.33743 -515.33743 0.28234939 -0.47933259 1.26282 0.063560702 -515.33743 0 391100 -515.33743 -515.33743 0.27639171 0.67158475 0.061574542 0.096015831 -515.33743 0 391191 -515.33743 -515.33743 -0.015861488 -0.021153062 -0.029519944 0.0030885423 -515.33743 0 Loop time of 0.565993 on 1 procs for 500 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 = -515.331043461 -515.337428108 -515.337428108 Force two-norm initial, final = 1.23111 3.06425e-05 Force max component initial, final = 1.16626 2.33811e-05 Final line search alpha, max atom move = 1 2.33811e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46756 | 0.46756 | 0.46756 | 0.0 | 82.61 Neigh | 0.032361 | 0.032361 | 0.032361 | 0.0 | 5.72 Comm | 0.016832 | 0.016832 | 0.016832 | 0.0 | 2.97 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.09 Other | | 0.04862 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 391191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391191 -515.25741 -515.25741 343.06947 -186.48344 20.385933 1195.3059 -515.25741 0 391200 -515.26081 -515.26081 -234.14151 -467.98151 38.113503 -272.55652 -515.26081 0 391300 -515.2617 -515.2617 -0.19187135 -8.4995178 1.6383211 6.2855826 -515.2617 0 391400 -515.26171 -515.26171 1.2570371 1.1072387 -0.56526593 3.2291385 -515.26171 0 391500 -515.26171 -515.26171 0.42743796 -0.29577373 0.98763434 0.59045327 -515.26171 0 391600 -515.26171 -515.26171 0.13359292 0.096668963 0.24663769 0.057472098 -515.26171 0 391700 -515.26171 -515.26171 0.0023723546 0.013551692 -0.0032903675 -0.0031442608 -515.26171 0 391800 -515.26171 -515.26171 7.6116778e-05 5.43149e-05 0.00010049771 7.3537725e-05 -515.26171 0 391894 -515.26171 -515.26171 8.2203622e-06 1.7785892e-05 8.7892938e-06 -1.9140993e-06 -515.26171 0 Loop time of 0.985449 on 1 procs for 703 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.257408287 -515.261706193 -515.261706193 Force two-norm initial, final = 1.00854 1.61921e-08 Force max component initial, final = 0.946749 1.40925e-08 Final line search alpha, max atom move = 1 1.40925e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8444 | 0.8444 | 0.8444 | 0.0 | 85.69 Neigh | 0.039962 | 0.039962 | 0.039962 | 0.0 | 4.06 Comm | 0.022681 | 0.022681 | 0.022681 | 0.0 | 2.30 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.08 Other | | 0.0775 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 391894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391894 -515.19606 -515.19606 295.81127 -121.77402 15.754866 993.45297 -515.19606 0 391900 -515.19813 -515.19813 3.9941376 41.239118 7.8422143 -37.09892 -515.19813 0 392000 -515.19907 -515.19907 -47.412732 -34.80858 -49.570949 -57.858667 -515.19907 0 392100 -515.19908 -515.19908 -1.4882931 0.62050949 -6.8170937 1.7317051 -515.19908 0 392200 -515.19908 -515.19908 -0.13529194 -0.16474901 -0.38300757 0.14188077 -515.19908 0 392300 -515.19908 -515.19908 0.026624694 -0.01850184 -0.017250889 0.11562681 -515.19908 0 392400 -515.19908 -515.19908 0.0045900008 -0.0076324497 0.016653544 0.0047489079 -515.19908 0 392500 -515.19908 -515.19908 8.8388878e-06 -1.1080226e-05 1.1026366e-05 2.6570524e-05 -515.19908 0 392538 -515.19908 -515.19908 2.6467916e-06 2.9419623e-06 -2.2311849e-05 2.7310261e-05 -515.19908 0 Loop time of 0.905701 on 1 procs for 644 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.196056585 -515.19907539 -515.19907539 Force two-norm initial, final = 0.835238 3.75455e-08 Force max component initial, final = 0.787084 2.16359e-08 Final line search alpha, max atom move = 1 2.16359e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7555 | 0.7555 | 0.7555 | 0.0 | 83.42 Neigh | 0.067 | 0.067 | 0.067 | 0.0 | 7.40 Comm | 0.021277 | 0.021277 | 0.021277 | 0.0 | 2.35 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.08 Other | | 0.06105 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 392538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392538 -515.14901 -515.14901 245.20408 -44.845096 9.1085519 771.34878 -515.14901 0 392600 -515.15084 -515.15084 21.767782 58.581376 6.9295836 -0.20761383 -515.15084 0 392700 -515.15088 -515.15088 -1.8865217 2.276026 -1.025306 -6.9102851 -515.15088 0 392800 -515.15088 -515.15088 -0.60265161 1.175407 -0.32180632 -2.6615555 -515.15088 0 392900 -515.15088 -515.15088 -0.75106465 -0.98860497 -0.21338426 -1.0512047 -515.15088 0 393000 -515.15088 -515.15088 0.03484557 -0.088816492 0.0067448142 0.18660839 -515.15088 0 393100 -515.15088 -515.15088 0.0047808532 0.01771871 -0.0063059176 0.0029297671 -515.15088 0 393127 -515.15088 -515.15088 -0.0089093754 0.012523455 -0.036070431 -0.0031811495 -515.15088 0 Loop time of 0.673065 on 1 procs for 589 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 = -515.149009998 -515.150880131 -515.150880131 Force two-norm initial, final = 0.645932 3.12914e-05 Force max component initial, final = 0.611266 2.85906e-05 Final line search alpha, max atom move = 1 2.85906e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55058 | 0.55058 | 0.55058 | 0.0 | 81.80 Neigh | 0.045529 | 0.045529 | 0.045529 | 0.0 | 6.76 Comm | 0.019823 | 0.019823 | 0.019823 | 0.0 | 2.95 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.10 Other | | 0.05634 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 393127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393127 -515.11701 -515.11701 204.58953 45.414591 5.1408623 563.21314 -515.11701 0 393200 -515.11801 -515.11801 -1.7208772 -1.873497 -0.058826896 -3.2303079 -515.11801 0 393300 -515.11801 -515.11801 0.54023106 0.41711422 0.67323221 0.53034675 -515.11801 0 393400 -515.11801 -515.11801 0.6427299 1.046287 0.10250458 0.77939813 -515.11801 0 393500 -515.11801 -515.11801 0.16697971 0.1907345 0.19167221 0.11853241 -515.11801 0 393600 -515.11801 -515.11801 -0.0056481678 -0.0018320159 -0.016410914 0.0012984266 -515.11801 0 393700 -515.11801 -515.11801 -0.00014431093 -0.00056036566 0.0009315084 -0.00080407553 -515.11801 0 393800 -515.11801 -515.11801 -9.0883154e-05 -0.00024283929 -5.4641259e-05 2.4831085e-05 -515.11801 0 393900 -515.11801 -515.11801 -3.4983644e-09 -4.7331379e-09 3.008028e-09 -8.7699832e-09 -515.11801 0 393980 -515.11801 -515.11801 2.2366086e-10 -7.6668451e-10 -5.3480177e-11 1.4911473e-09 -515.11801 0 Loop time of 0.956361 on 1 procs for 853 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.11700564 -515.11801378 -515.11801378 Force two-norm initial, final = 0.472144 3.20311e-12 Force max component initial, final = 0.446416 1.18192e-12 Final line search alpha, max atom move = 1 1.18192e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82735 | 0.82735 | 0.82735 | 0.0 | 86.51 Neigh | 0.020894 | 0.020894 | 0.020894 | 0.0 | 2.18 Comm | 0.026707 | 0.026707 | 0.026707 | 0.0 | 2.79 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.10 Other | | 0.08029 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 393980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393980 -515.09982 -515.09982 97.418023 -12.879347 -1.956497 307.08991 -515.09982 0 394000 -515.10009 -515.10009 10.933587 13.327395 20.775322 -1.3019561 -515.10009 0 394100 -515.10013 -515.10013 2.3829223 2.6809622 0.45029038 4.0175144 -515.10013 0 394200 -515.10013 -515.10013 0.21652082 0.58207595 -0.0087213936 0.076207911 -515.10013 0 394300 -515.10013 -515.10013 0.059645874 0.031701569 0.11075774 0.036478309 -515.10013 0 394400 -515.10013 -515.10013 0.12709086 0.24451612 0.090779254 0.045977203 -515.10013 0 394500 -515.10013 -515.10013 0.001650084 0.0024681413 0.00072931595 0.0017527947 -515.10013 0 394570 -515.10013 -515.10013 0.00034595003 0.00012052529 0.00059016913 0.00032715569 -515.10013 0 Loop time of 0.787588 on 1 procs for 590 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.099821082 -515.100127393 -515.100127393 Force two-norm initial, final = 0.257132 5.44633e-07 Force max component initial, final = 0.243447 4.67901e-07 Final line search alpha, max atom move = 1 4.67901e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65996 | 0.65996 | 0.65996 | 0.0 | 83.79 Neigh | 0.044395 | 0.044395 | 0.044395 | 0.0 | 5.64 Comm | 0.017645 | 0.017645 | 0.017645 | 0.0 | 2.24 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.09 Other | | 0.06478 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 394570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394570 -515.09498 -515.09498 18.110826 -11.454721 -8.832696 74.619895 -515.09498 0 394600 -515.095 -515.095 -0.68660164 0.316605 -0.95578305 -1.4206269 -515.095 0 394700 -515.095 -515.095 -0.13984952 0.18759575 -0.52012904 -0.087015283 -515.095 0 394800 -515.095 -515.095 0.036379854 0.11926387 -0.0071353211 -0.0029889882 -515.095 0 394900 -515.095 -515.095 0.0082218708 0.0038238499 -0.019668589 0.040510352 -515.095 0 395000 -515.095 -515.095 -3.835912e-05 -2.3515872e-05 -5.1257746e-06 -8.6435712e-05 -515.095 0 395100 -515.095 -515.095 -2.2150866e-07 -3.0152159e-07 -1.336159e-07 -2.2938849e-07 -515.095 0 395200 -515.095 -515.095 1.3756319e-08 3.0833169e-08 -2.3109715e-09 1.274676e-08 -515.095 0 395209 -515.095 -515.095 -1.3985426e-08 -1.3359412e-08 -2.5632643e-08 -2.9642224e-09 -515.095 0 Loop time of 1.03526 on 1 procs for 639 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.094978747 -515.094998637 -515.094998637 Force two-norm initial, final = 0.0638764 2.3424e-11 Force max component initial, final = 0.0591601 2.03225e-11 Final line search alpha, max atom move = 1 2.03225e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91597 | 0.91597 | 0.91597 | 0.0 | 88.48 Neigh | 0.018162 | 0.018162 | 0.018162 | 0.0 | 1.75 Comm | 0.018493 | 0.018493 | 0.018493 | 0.0 | 1.79 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.07 Other | | 0.08175 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395209 -515.10249 -515.10249 -37.638293 39.731968 -14.697881 -137.94896 -515.10249 0 395300 -515.10255 -515.10255 6.1203088 4.6233782 4.7678951 8.9696531 -515.10255 0 395400 -515.10255 -515.10255 -0.41775433 -1.8763281 0.20279108 0.42027398 -515.10255 0 395500 -515.10255 -515.10255 -0.28318033 0.53502323 -0.10326188 -1.2813023 -515.10255 0 395600 -515.10255 -515.10255 0.00055665614 -0.020721382 0.0027715821 0.019619769 -515.10255 0 395700 -515.10255 -515.10255 0.0080955294 0.01461069 -0.0020322772 0.011708176 -515.10255 0 395800 -515.10255 -515.10255 -7.7406714e-06 -9.4161635e-06 3.2923647e-06 -1.7098215e-05 -515.10255 0 395880 -515.10255 -515.10255 -4.0379134e-06 -4.6361551e-06 -3.9629973e-06 -3.5145878e-06 -515.10255 0 Loop time of 1.28186 on 1 procs for 671 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.102494677 -515.102553935 -515.102553935 Force two-norm initial, final = 0.119601 7.13853e-09 Force max component initial, final = 0.109371 3.67551e-09 Final line search alpha, max atom move = 1 3.67551e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1114 | 1.1114 | 1.1114 | 0.0 | 86.70 Neigh | 0.013014 | 0.013014 | 0.013014 | 0.0 | 1.02 Comm | 0.046723 | 0.046723 | 0.046723 | 0.0 | 3.64 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.05 Other | | 0.1099 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 395880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395880 -515.12275 -515.12275 -129.80639 2.9066635 -21.362699 -370.96312 -515.12275 0 395900 -515.12316 -515.12316 -14.927618 -12.627165 -15.964036 -16.191654 -515.12316 0 396000 -515.1232 -515.1232 -2.8847319 -5.0830329 -3.9208165 0.34965369 -515.1232 0 396100 -515.1232 -515.1232 -0.13755036 -0.55112194 0.098586038 0.039884816 -515.1232 0 396200 -515.1232 -515.1232 -0.027155496 -0.011503743 -0.043768076 -0.026194669 -515.1232 0 396220 -515.1232 -515.1232 -0.065328485 -0.029678718 0.031849969 -0.19815671 -515.1232 0 Loop time of 0.731031 on 1 procs for 340 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.122750213 -515.123199244 -515.123199244 Force two-norm initial, final = 0.309856 0.000167852 Force max component initial, final = 0.294102 0.000157101 Final line search alpha, max atom move = 1 0.000157101 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59464 | 0.59464 | 0.59464 | 0.0 | 81.34 Neigh | 0.047113 | 0.047113 | 0.047113 | 0.0 | 6.44 Comm | 0.014823 | 0.014823 | 0.014823 | 0.0 | 2.03 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.05 Other | | 0.07401 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 396220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396220 -515.15814 -515.15814 -210.54749 -14.045182 -25.947735 -591.64954 -515.15814 0 396300 -515.1593 -515.1593 0.65064141 5.6017788 12.361191 -16.011045 -515.1593 0 396400 -515.15931 -515.15931 -10.524996 -27.367625 -2.9017302 -1.3056323 -515.15931 0 396500 -515.15931 -515.15931 -0.26027928 -0.84328127 -1.4817322 1.5441756 -515.15931 0 396600 -515.15931 -515.15931 -0.77977893 -0.39883408 -0.49251844 -1.4479843 -515.15931 0 396700 -515.15931 -515.15931 -0.17552493 0.03564469 -0.29107709 -0.2711424 -515.15931 0 396800 -515.15931 -515.15931 -0.099112694 0.00026804634 -0.13244161 -0.16516452 -515.15931 0 396900 -515.15931 -515.15931 -0.010695717 -0.0006747963 -0.03774179 0.0063294337 -515.15931 0 397000 -515.15931 -515.15931 0.0013580963 -0.00074461801 -0.0036156202 0.0084345271 -515.15931 0 397100 -515.15931 -515.15931 6.7913914e-06 4.186154e-06 4.9544977e-06 1.1233523e-05 -515.15931 0 397174 -515.15931 -515.15931 1.7950764e-06 2.3223058e-06 7.2413e-07 2.3387934e-06 -515.15931 0 Loop time of 1.78497 on 1 procs for 954 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.158144803 -515.159314492 -515.159314492 Force two-norm initial, final = 0.494467 2.82194e-09 Force max component initial, final = 0.469012 1.85402e-09 Final line search alpha, max atom move = 1 1.85402e-09 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4755 | 1.4755 | 1.4755 | 0.0 | 82.66 Neigh | 0.078932 | 0.078932 | 0.078932 | 0.0 | 4.42 Comm | 0.041067 | 0.041067 | 0.041067 | 0.0 | 2.30 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 0.07 Other | | 0.1881 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 397174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397174 -515.20867 -515.20867 -242.28277 69.819828 -27.65243 -769.0157 -515.20867 0 397200 -515.21042 -515.21042 -89.581052 -44.038718 58.789247 -283.49368 -515.21042 0 397300 -515.2107 -515.2107 1.6302949 8.9843412 -12.689532 8.5960757 -515.2107 0 397400 -515.2107 -515.2107 -0.68186146 -0.42033114 -0.78037987 -0.84487337 -515.2107 0 397500 -515.2107 -515.2107 -0.62335652 -0.495516 -0.91240062 -0.46215296 -515.2107 0 397600 -515.2107 -515.2107 -0.20883421 -0.31932738 0.54511144 -0.8522867 -515.2107 0 397700 -515.2107 -515.2107 -0.084802108 -0.094644639 -0.054102656 -0.10565903 -515.2107 0 397800 -515.2107 -515.2107 -0.01732659 -0.031005823 0.0090506081 -0.030024555 -515.2107 0 397870 -515.2107 -515.2107 -0.032683834 -0.02186873 -0.037232154 -0.038950617 -515.2107 0 Loop time of 1.11139 on 1 procs for 696 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.208668286 -515.210698693 -515.210698693 Force two-norm initial, final = 0.645446 8.90144e-05 Force max component initial, final = 0.609505 3.08725e-05 Final line search alpha, max atom move = 1 3.08725e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92774 | 0.92774 | 0.92774 | 0.0 | 83.48 Neigh | 0.050199 | 0.050199 | 0.050199 | 0.0 | 4.52 Comm | 0.031006 | 0.031006 | 0.031006 | 0.0 | 2.79 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.07 Other | | 0.1015 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 397870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397870 -515.27336 -515.27336 -271.92296 141.69333 -27.776088 -929.68611 -515.27336 0 397900 -515.27621 -515.27621 25.833186 -18.460274 -43.617165 139.577 -515.27621 0 398000 -515.27641 -515.27641 -1.3069245 -1.0349547 -0.83840301 -2.0474157 -515.27641 0 398100 -515.27641 -515.27641 1.135994 1.424629 0.64782353 1.3355293 -515.27641 0 398200 -515.27641 -515.27641 1.0663879 1.0524485 1.9092204 0.23749488 -515.27641 0 398300 -515.27641 -515.27641 1.0065795 1.556439 0.13844943 1.3248501 -515.27641 0 398400 -515.27641 -515.27641 0.14373948 0.052959639 0.35582758 0.022431214 -515.27641 0 398500 -515.27641 -515.27641 0.10895525 0.17743779 -0.0082304255 0.15765837 -515.27641 0 398571 -515.27641 -515.27641 -0.037605257 -0.026882 -0.069366033 -0.016567738 -515.27641 0 Loop time of 1.08691 on 1 procs for 701 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.273364857 -515.276414591 -515.276414591 Force two-norm initial, final = 0.786148 8.48994e-05 Force max component initial, final = 0.736692 5.49532e-05 Final line search alpha, max atom move = 1 5.49532e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94574 | 0.94574 | 0.94574 | 0.0 | 87.01 Neigh | 0.042023 | 0.042023 | 0.042023 | 0.0 | 3.87 Comm | 0.023489 | 0.023489 | 0.023489 | 0.0 | 2.16 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.08 Other | | 0.07467 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 398571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398571 -515.35087 -515.35087 -295.4167 202.59037 -25.218985 -1063.6215 -515.35087 0 398600 -515.35468 -515.35468 25.599173 32.761998 2.458997 41.576523 -515.35468 0 398700 -515.35498 -515.35498 5.0000143 7.3559048 -1.6288641 9.2730021 -515.35498 0 398800 -515.35498 -515.35498 -0.01331965 -1.3249805 2.4873672 -1.2023456 -515.35498 0 398900 -515.35498 -515.35498 -0.074301463 -0.20452785 0.461135 -0.47951154 -515.35498 0 399000 -515.35498 -515.35498 0.035831533 0.09725128 0.028055895 -0.017812577 -515.35498 0 399100 -515.35498 -515.35498 0.048081538 0.14721458 0.01634456 -0.019314523 -515.35498 0 399169 -515.35498 -515.35498 -0.0054444793 -0.0090431767 -0.0069171608 -0.00037310052 -515.35498 0 Loop time of 0.844171 on 1 procs for 598 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.350867966 -515.354981418 -515.354981418 Force two-norm initial, final = 0.905458 9.22954e-06 Force max component initial, final = 0.842617 7.16146e-06 Final line search alpha, max atom move = 1 7.16146e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67274 | 0.67274 | 0.67274 | 0.0 | 79.69 Neigh | 0.091382 | 0.091382 | 0.091382 | 0.0 | 10.83 Comm | 0.01747 | 0.01747 | 0.01747 | 0.0 | 2.07 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.07 Other | | 0.06186 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 399169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399169 -515.4398 -515.4398 -370.44533 140.11529 -53.124348 -1198.3269 -515.4398 0 399200 -515.44487 -515.44487 -43.033133 -54.072016 -16.502656 -58.524728 -515.44487 0 399300 -515.44518 -515.44518 -3.8201068 -9.0507929 -5.6241199 3.2145925 -515.44518 0 399400 -515.44518 -515.44518 -0.1074375 0.20236304 -0.51151398 -0.013161568 -515.44518 0 399500 -515.44518 -515.44518 0.61913612 0.50391613 -0.21389764 1.5673899 -515.44518 0 399600 -515.44518 -515.44518 0.086039742 0.031355785 0.1043229 0.12244054 -515.44518 0 399693 -515.44518 -515.44518 -0.0098098643 -0.011069497 -0.0061001157 -0.01225998 -515.44518 0 Loop time of 0.653921 on 1 procs for 524 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.439802412 -515.445180476 -515.445180476 Force two-norm initial, final = 1.01194 1.48167e-05 Force max component initial, final = 0.949076 9.71068e-06 Final line search alpha, max atom move = 1 9.71068e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48633 | 0.48633 | 0.48633 | 0.0 | 74.37 Neigh | 0.097423 | 0.097423 | 0.097423 | 0.0 | 14.90 Comm | 0.015616 | 0.015616 | 0.015616 | 0.0 | 2.39 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.08 Other | | 0.05394 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 399693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399693 -515.53829 -515.53829 -427.59903 125.32164 -106.13572 -1301.983 -515.53829 0 399700 -515.54263 -515.54263 271.84983 -6.7300118 233.79857 588.48093 -515.54263 0 399800 -515.54456 -515.54456 -13.207582 -13.47957 -21.590785 -4.5523909 -515.54456 0 399900 -515.54457 -515.54457 -3.0944219 -3.6105279 -4.0187955 -1.6539423 -515.54457 0 400000 -515.54457 -515.54457 -2.737852 -2.8510478 -4.4292128 -0.9332955 -515.54457 0 400100 -515.54457 -515.54457 -1.9602211 -1.9746729 -1.9587063 -1.947284 -515.54457 0 400200 -515.54457 -515.54457 -0.0037123262 -0.033632955 0.060110683 -0.037614706 -515.54457 0 400300 -515.54457 -515.54457 0.00024388607 0.00064950613 0.0044151109 -0.0043329589 -515.54457 0 400400 -515.54457 -515.54457 2.7768277e-05 2.9006524e-05 2.7678482e-05 2.6619826e-05 -515.54457 0 400500 -515.54457 -515.54457 6.4004666e-09 -2.5918158e-08 2.5548469e-08 1.9571088e-08 -515.54457 0 400535 -515.54457 -515.54457 -7.3222625e-09 -8.9805602e-09 -9.5836864e-09 -3.4025409e-09 -515.54457 0 Loop time of 1.31598 on 1 procs for 842 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.538292572 -515.54457002 -515.54457002 Force two-norm initial, final = 1.09907 1.40428e-11 Force max component initial, final = 1.03083 7.58531e-12 Final line search alpha, max atom move = 1 7.58531e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0803 | 1.0803 | 1.0803 | 0.0 | 82.09 Neigh | 0.067933 | 0.067933 | 0.067933 | 0.0 | 5.16 Comm | 0.041323 | 0.041323 | 0.041323 | 0.0 | 3.14 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.07 Other | | 0.1253 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 400535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400535 -515.64103 -515.64103 -527.47898 77.488847 -103.89071 -1556.0351 -515.64103 0 400600 -515.64836 -515.64836 -13.963744 -38.530763 -8.5786356 5.2181659 -515.64836 0 400700 -515.6486 -515.6486 8.4209485 6.2173119 12.726902 6.3186318 -515.6486 0 400800 -515.64861 -515.64861 1.2425185 -0.40134467 2.5702929 1.5586072 -515.64861 0 400900 -515.64861 -515.64861 -1.8368215 -3.9727297 -2.5625657 1.0248309 -515.64861 0 401000 -515.64861 -515.64861 -0.14751769 -0.087826058 -0.1414374 -0.21328963 -515.64861 0 401100 -515.64861 -515.64861 -0.07074536 -0.18840401 -0.021169233 -0.002662838 -515.64861 0 401200 -515.64861 -515.64861 -0.0026727944 -0.0011059602 -0.0080536325 0.0011412096 -515.64861 0 401229 -515.64861 -515.64861 0.023000747 0.046081294 0.029086963 -0.0061660174 -515.64861 0 Loop time of 1.07328 on 1 procs for 694 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.6410259 -515.648605848 -515.648605848 Force two-norm initial, final = 1.29203 4.39532e-05 Force max component initial, final = 1.23153 3.64511e-05 Final line search alpha, max atom move = 1 3.64511e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90089 | 0.90089 | 0.90089 | 0.0 | 83.94 Neigh | 0.048667 | 0.048667 | 0.048667 | 0.0 | 4.53 Comm | 0.037352 | 0.037352 | 0.037352 | 0.0 | 3.48 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.013415 | 0.013415 | 0.013415 | 0.0 | 1.25 Other | | 0.07281 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 401229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401229 -515.7419 -515.7419 -497.08972 69.311873 -77.437596 -1483.1434 -515.7419 0 401300 -515.74821 -515.74821 -2.4419318 2.1481836 -89.578242 80.104263 -515.74821 0 401400 -515.74855 -515.74855 -2.9804113 -2.2512241 -3.8068055 -2.8832044 -515.74855 0 401500 -515.74856 -515.74856 -3.114842 -4.5729585 -1.8022204 -2.9693471 -515.74856 0 401600 -515.74856 -515.74856 0.0032873878 -0.0019071633 -0.0033218218 0.015091148 -515.74856 0 401700 -515.74856 -515.74856 4.6397903e-05 2.5086819e-05 6.0248815e-05 5.3858074e-05 -515.74856 0 401800 -515.74856 -515.74856 9.1320447e-10 1.2226811e-08 -8.5650813e-09 -9.2211624e-10 -515.74856 0 401864 -515.74856 -515.74856 7.0580735e-09 4.0509104e-09 6.8958277e-09 1.0227482e-08 -515.74856 0 Loop time of 0.660287 on 1 procs for 635 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 = -515.741901772 -515.748556071 -515.748556071 Force two-norm initial, final = 1.22876 1.62215e-11 Force max component initial, final = 1.17337 8.09243e-12 Final line search alpha, max atom move = 1 8.09243e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54609 | 0.54609 | 0.54609 | 0.0 | 82.71 Neigh | 0.041086 | 0.041086 | 0.041086 | 0.0 | 6.22 Comm | 0.019279 | 0.019279 | 0.019279 | 0.0 | 2.92 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.10 Other | | 0.05305 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 401864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401864 -515.82769 -515.82769 -399.56476 46.299382 -36.850769 -1208.1429 -515.82769 0 401900 -515.83183 -515.83183 -17.224334 -32.277093 -30.325506 10.929599 -515.83183 0 402000 -515.83208 -515.83208 -10.552027 -13.971804 -23.245327 5.5610495 -515.83208 0 402100 -515.83209 -515.83209 -0.41137906 -1.7937248 -1.1125496 1.6721372 -515.83209 0 402200 -515.83209 -515.83209 -0.60053772 -0.091025286 -0.56511559 -1.1454723 -515.83209 0 402290 -515.83209 -515.83209 0.0011195654 0.0018069521 0.0028700351 -0.0013182909 -515.83209 0 Loop time of 0.446153 on 1 procs for 426 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 = -515.827694618 -515.832086213 -515.832086213 Force two-norm initial, final = 1.00068 6.97822e-06 Force max component initial, final = 0.955462 2.26917e-06 Final line search alpha, max atom move = 1 2.26917e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3607 | 0.3607 | 0.3607 | 0.0 | 80.85 Neigh | 0.036606 | 0.036606 | 0.036606 | 0.0 | 8.20 Comm | 0.013556 | 0.013556 | 0.013556 | 0.0 | 3.04 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.10 Other | | 0.03477 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402290 -515.88527 -515.88527 -263.46868 -7.6991739 17.247788 -799.95465 -515.88527 0 402300 -515.88678 -515.88678 -41.939866 -31.087981 -47.334823 -47.396796 -515.88678 0 402400 -515.88714 -515.88714 -20.966459 -48.279181 -7.8097547 -6.8104402 -515.88714 0 402500 -515.88714 -515.88714 -0.14632962 0.43346534 -0.46257896 -0.40987522 -515.88714 0 402600 -515.88714 -515.88714 -0.30631722 -0.77080807 0.14042128 -0.28856488 -515.88714 0 402700 -515.88714 -515.88714 -0.27645791 -0.48000794 -0.22674097 -0.12262483 -515.88714 0 402800 -515.88714 -515.88714 0.040028738 -0.1755354 0.16860073 0.12702088 -515.88714 0 402900 -515.88714 -515.88714 0.028960292 0.027006183 0.030910253 0.028964439 -515.88714 0 403000 -515.88714 -515.88714 0.0046247057 -0.016554383 0.01987156 0.01055694 -515.88714 0 403100 -515.88714 -515.88714 -3.4893572e-06 -3.6965707e-05 2.511687e-05 1.3807659e-06 -515.88714 0 403200 -515.88714 -515.88714 -2.3539822e-08 -6.0641798e-08 -3.0163258e-08 2.0185588e-08 -515.88714 0 403217 -515.88714 -515.88714 9.2054949e-09 1.0404829e-08 8.7139582e-09 8.4976976e-09 -515.88714 0 Loop time of 1.31126 on 1 procs for 927 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.885271511 -515.887143085 -515.887143085 Force two-norm initial, final = 0.661776 1.59346e-11 Force max component initial, final = 0.632472 8.22436e-12 Final line search alpha, max atom move = 1 8.22436e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1666 | 1.1666 | 1.1666 | 0.0 | 88.97 Neigh | 0.030495 | 0.030495 | 0.030495 | 0.0 | 2.33 Comm | 0.028019 | 0.028019 | 0.028019 | 0.0 | 2.14 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.08 Other | | 0.08496 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403217 -515.90499 -515.90499 -97.857366 -82.118633 80.234685 -291.68815 -515.90499 0 403300 -515.90521 -515.90521 2.0961331 -4.2973581 6.926093 3.6596645 -515.90521 0 403400 -515.90521 -515.90521 -0.63229576 -0.63582116 0.2725985 -1.5336646 -515.90521 0 403500 -515.90521 -515.90521 -0.51357726 -0.21674403 -1.2177013 -0.10628641 -515.90521 0 403600 -515.90521 -515.90521 -0.019235625 0.028802569 0.097700532 -0.18420998 -515.90521 0 403700 -515.90521 -515.90521 6.4889037e-05 0.00014276359 -8.915851e-06 6.0819369e-05 -515.90521 0 403800 -515.90521 -515.90521 -3.8206029e-07 2.0741954e-08 -7.1162996e-07 -4.5529286e-07 -515.90521 0 403844 -515.90521 -515.90521 -3.7427727e-08 -4.2391951e-08 -3.3884166e-08 -3.6007064e-08 -515.90521 0 Loop time of 0.64144 on 1 procs for 627 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 = -515.904989999 -515.905209944 -515.905209944 Force two-norm initial, final = 0.256198 7.32687e-11 Force max component initial, final = 0.230579 3.35091e-11 Final line search alpha, max atom move = 1 3.35091e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54654 | 0.54654 | 0.54654 | 0.0 | 85.21 Neigh | 0.021613 | 0.021613 | 0.021613 | 0.0 | 3.37 Comm | 0.018504 | 0.018504 | 0.018504 | 0.0 | 2.88 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.11 Other | | 0.05398 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403844 -515.88415 -515.88415 77.294965 -159.15092 142.8576 248.17822 -515.88415 0 403900 -515.88438 -515.88438 2.2386206 6.9835557 -2.2976395 2.0299457 -515.88438 0 404000 -515.88439 -515.88439 -0.10447296 -0.96075341 1.144715 -0.49738045 -515.88439 0 404100 -515.88439 -515.88439 0.1642135 0.10395745 0.20152747 0.18715558 -515.88439 0 404200 -515.88439 -515.88439 -0.00026150016 0.015866968 -0.014660447 -0.0019910215 -515.88439 0 404232 -515.88439 -515.88439 7.0364269e-05 -0.007024806 0.0059367928 0.001299106 -515.88439 0 Loop time of 0.422179 on 1 procs for 388 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 = -515.884149134 -515.884386039 -515.884386039 Force two-norm initial, final = 0.269489 7.37867e-06 Force max component initial, final = 0.196172 5.55359e-06 Final line search alpha, max atom move = 1 5.55359e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36099 | 0.36099 | 0.36099 | 0.0 | 85.51 Neigh | 0.01221 | 0.01221 | 0.01221 | 0.0 | 2.89 Comm | 0.01187 | 0.01187 | 0.01187 | 0.0 | 2.81 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.10 Other | | 0.03661 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 404232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404232 -515.82902 -515.82902 182.01561 -284.43934 127.51661 702.96956 -515.82902 0 404300 -515.83058 -515.83058 28.484715 38.536943 -22.759684 69.676885 -515.83058 0 404400 -515.8306 -515.8306 0.83657052 2.422811 -0.7759033 0.86280383 -515.8306 0 404500 -515.8306 -515.8306 0.52319003 0.97740697 0.11565112 0.47651201 -515.8306 0 404600 -515.8306 -515.8306 -0.47117945 -0.79321953 -0.39093903 -0.22937977 -515.8306 0 404700 -515.8306 -515.8306 0.053456619 0.034956693 0.05065787 0.074755295 -515.8306 0 404800 -515.8306 -515.8306 -0.0051776396 -0.040735551 -0.031625862 0.056828494 -515.8306 0 404804 -515.8306 -515.8306 -0.002461068 0.0061151568 -0.0039685175 -0.0095298433 -515.8306 0 Loop time of 0.68226 on 1 procs for 572 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 = -515.829023769 -515.830598042 -515.830598042 Force two-norm initial, final = 0.637288 1.30962e-05 Force max component initial, final = 0.555689 7.53242e-06 Final line search alpha, max atom move = 1 7.53242e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56662 | 0.56662 | 0.56662 | 0.0 | 83.05 Neigh | 0.035618 | 0.035618 | 0.035618 | 0.0 | 5.22 Comm | 0.019912 | 0.019912 | 0.019912 | 0.0 | 2.92 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.10 Other | | 0.05927 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 404804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404804 -515.7511 -515.7511 312.67943 -302.36709 166.19934 1074.206 -515.7511 0 404900 -515.75454 -515.75454 -11.633 -17.52547 -8.223979 -9.1495501 -515.75454 0 405000 -515.75454 -515.75454 -0.56394418 0.61589695 -0.48570187 -1.8220276 -515.75454 0 405100 -515.75454 -515.75454 0.19020994 -1.0672783 1.5054701 0.13243803 -515.75454 0 405200 -515.75454 -515.75454 -0.23757523 1.2088256 -0.91303829 -1.008513 -515.75454 0 405300 -515.75454 -515.75454 0.0020085478 -0.0027737069 0.0080334322 0.00076591807 -515.75454 0 405400 -515.75454 -515.75454 -0.00035556866 -0.0014209806 0.00049862865 -0.00014435403 -515.75454 0 405500 -515.75454 -515.75454 -2.1077526e-05 -9.2556202e-06 -2.4231258e-05 -2.97457e-05 -515.75454 0 405600 -515.75454 -515.75454 3.9777501e-09 7.0665836e-09 6.98698e-09 -2.1203134e-09 -515.75454 0 405606 -515.75454 -515.75454 6.5520091e-09 3.9866136e-08 1.924935e-08 -3.9459459e-08 -515.75454 0 Loop time of 0.97019 on 1 procs for 802 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.751098386 -515.754543912 -515.754543912 Force two-norm initial, final = 0.936326 4.79152e-11 Force max component initial, final = 0.849249 3.15302e-11 Final line search alpha, max atom move = 1 3.15302e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83108 | 0.83108 | 0.83108 | 0.0 | 85.66 Neigh | 0.037611 | 0.037611 | 0.037611 | 0.0 | 3.88 Comm | 0.024712 | 0.024712 | 0.024712 | 0.0 | 2.55 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.10 Other | | 0.07567 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405606 -515.66268 -515.66268 401.6884 -282.08871 188.21353 1298.9404 -515.66268 0 405700 -515.66749 -515.66749 -1.3239476 -0.25375029 -6.6694146 2.9513221 -515.66749 0 405800 -515.66752 -515.66752 -6.5025414 -10.701849 -1.8816789 -6.9240963 -515.66752 0 405900 -515.66752 -515.66752 0.057532387 0.018436744 0.15638444 -0.002224017 -515.66752 0 405962 -515.66752 -515.66752 -0.00011521671 -0.0028171124 -0.0029366789 0.0054081412 -515.66752 0 Loop time of 0.419433 on 1 procs for 356 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 = -515.662684615 -515.667522377 -515.667522377 Force two-norm initial, final = 1.11398 5.68082e-06 Force max component initial, final = 1.02713 4.27593e-06 Final line search alpha, max atom move = 1 4.27593e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34247 | 0.34247 | 0.34247 | 0.0 | 81.65 Neigh | 0.027728 | 0.027728 | 0.027728 | 0.0 | 6.61 Comm | 0.012738 | 0.012738 | 0.012738 | 0.0 | 3.04 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.10 Other | | 0.03601 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 405962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405962 -515.57441 -515.57441 449.26312 -228.07474 193.07043 1382.7937 -515.57441 0 406000 -515.57937 -515.57937 67.009653 43.621993 94.709713 62.697253 -515.57937 0 406100 -515.57973 -515.57973 0.084469291 0.26757226 -0.70643253 0.69226814 -515.57973 0 406200 -515.57974 -515.57974 0.79533951 0.18757266 1.5320885 0.66635733 -515.57974 0 406300 -515.57974 -515.57974 -0.072159475 -0.1144916 -0.077355273 -0.024631548 -515.57974 0 406382 -515.57974 -515.57974 -0.015319527 0.022387865 -0.051268774 -0.017077671 -515.57974 0 Loop time of 0.557686 on 1 procs for 420 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.574406475 -515.57973617 -515.57973617 Force two-norm initial, final = 1.17321 5.10399e-05 Force max component initial, final = 1.09373 4.05619e-05 Final line search alpha, max atom move = 1 4.05619e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47223 | 0.47223 | 0.47223 | 0.0 | 84.68 Neigh | 0.031903 | 0.031903 | 0.031903 | 0.0 | 5.72 Comm | 0.013996 | 0.013996 | 0.013996 | 0.0 | 2.51 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.09 Other | | 0.03897 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 406382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406382 -515.49414 -515.49414 466.29635 -143.14743 186.71047 1355.326 -515.49414 0 406400 -515.49848 -515.49848 -44.215237 193.42061 -105.1482 -220.91812 -515.49848 0 406500 -515.49915 -515.49915 -47.422889 -33.402817 -39.349423 -69.516426 -515.49915 0 406600 -515.49916 -515.49916 -0.0092399096 -0.11676524 -0.075649815 0.16469533 -515.49916 0 406700 -515.49916 -515.49916 0.39963412 0.32131628 0.51053163 0.36705445 -515.49916 0 406800 -515.49916 -515.49916 -0.18498501 -0.25918097 -0.2138165 -0.081957555 -515.49916 0 406802 -515.49916 -515.49916 -0.003592159 0.0076659953 0.0040670342 -0.022509506 -515.49916 0 Loop time of 0.603362 on 1 procs for 420 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.494139902 -515.499155562 -515.499155562 Force two-norm initial, final = 1.13966 3.84925e-05 Force max component initial, final = 1.07233 1.78082e-05 Final line search alpha, max atom move = 1 1.78082e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49733 | 0.49733 | 0.49733 | 0.0 | 82.43 Neigh | 0.046292 | 0.046292 | 0.046292 | 0.0 | 7.67 Comm | 0.015429 | 0.015429 | 0.015429 | 0.0 | 2.56 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.09 Other | | 0.04365 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406802 -515.42673 -515.42673 410.14394 -138.84408 152.46179 1216.8141 -515.42673 0 406900 -515.43066 -515.43066 5.5178066 34.65832 3.83137 -21.93627 -515.43066 0 407000 -515.43068 -515.43068 -0.98229812 -2.1924561 -0.86475156 0.11031331 -515.43068 0 407100 -515.43068 -515.43068 -0.70435803 -1.9778536 0.22305905 -0.35827959 -515.43068 0 407200 -515.43068 -515.43068 -0.35158528 -0.54346799 -0.20001816 -0.31126969 -515.43068 0 407300 -515.43068 -515.43068 -0.18736416 -0.07219553 -0.31462845 -0.17526849 -515.43068 0 407400 -515.43068 -515.43068 -0.04142907 -0.041099583 -0.056364546 -0.026823081 -515.43068 0 407500 -515.43068 -515.43068 -0.0056173411 -0.010687686 -0.0099542347 0.0037898975 -515.43068 0 407553 -515.43068 -515.43068 0.00046419346 0.0028929651 -0.033005417 0.031505032 -515.43068 0 Loop time of 0.839121 on 1 procs for 751 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 = -515.426728144 -515.430677064 -515.430677064 Force two-norm initial, final = 1.02041 3.63622e-05 Force max component initial, final = 0.963051 2.61295e-05 Final line search alpha, max atom move = 1 2.61295e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70288 | 0.70288 | 0.70288 | 0.0 | 83.76 Neigh | 0.036976 | 0.036976 | 0.036976 | 0.0 | 4.41 Comm | 0.025102 | 0.025102 | 0.025102 | 0.0 | 2.99 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.10 Other | | 0.07314 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 407553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407553 -515.37248 -515.37248 347.48736 -109.58281 118.37315 1033.6717 -515.37248 0 407600 -515.37517 -515.37517 -71.801502 -145.85871 -18.505529 -51.040262 -515.37517 0 407700 -515.37528 -515.37528 0.093763858 -0.74476074 2.1278579 -1.1018056 -515.37528 0 407800 -515.37528 -515.37528 1.1562266 0.42473774 -0.29134723 3.3352893 -515.37528 0 407900 -515.37528 -515.37528 0.027220615 0.10841109 0.082032288 -0.10878154 -515.37528 0 408000 -515.37528 -515.37528 4.6941026e-06 -3.4252512e-05 -2.5032984e-05 7.3367803e-05 -515.37528 0 408047 -515.37528 -515.37528 7.3234064e-05 -6.1648427e-05 0.00020486082 7.6489794e-05 -515.37528 0 Loop time of 0.891678 on 1 procs for 494 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.37247541 -515.375281045 -515.375281045 Force two-norm initial, final = 0.863034 1.80455e-07 Force max component initial, final = 0.81834 1.62226e-07 Final line search alpha, max atom move = 1 1.62226e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78055 | 0.78055 | 0.78055 | 0.0 | 87.54 Neigh | 0.034863 | 0.034863 | 0.034863 | 0.0 | 3.91 Comm | 0.016499 | 0.016499 | 0.016499 | 0.0 | 1.85 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.06 Other | | 0.05902 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 408047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408047 -515.33304 -515.33304 304.41695 -13.487942 93.425912 833.31288 -515.33304 0 408100 -515.33477 -515.33477 53.112073 94.916755 43.850812 20.568652 -515.33477 0 408200 -515.33484 -515.33484 -1.9352668 -3.8799578 -0.17104074 -1.7548018 -515.33484 0 408300 -515.33484 -515.33484 -0.53665027 -2.8867122 2.012907 -0.73614551 -515.33484 0 408400 -515.33484 -515.33484 0.13466091 1.4377239 -2.0907456 1.0570044 -515.33484 0 408500 -515.33484 -515.33484 -0.036320679 -0.062385559 0.054601076 -0.10117755 -515.33484 0 408600 -515.33484 -515.33484 -0.0053223161 0.0025850381 -0.011255499 -0.0072964872 -515.33484 0 408700 -515.33484 -515.33484 -0.00011142612 -0.00031990628 -0.00014847181 0.00013409973 -515.33484 0 408800 -515.33484 -515.33484 -1.3079762e-07 1.1825915e-05 2.1071106e-06 -1.4325419e-05 -515.33484 0 408861 -515.33484 -515.33484 -3.4464022e-08 -2.6636156e-08 -4.7195985e-08 -2.9559925e-08 -515.33484 0 Loop time of 1.79046 on 1 procs for 814 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.333041936 -515.334836779 -515.334836779 Force two-norm initial, final = 0.690268 5.85784e-11 Force max component initial, final = 0.659888 3.73825e-11 Final line search alpha, max atom move = 1 3.73825e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5865 | 1.5865 | 1.5865 | 0.0 | 88.61 Neigh | 0.050106 | 0.050106 | 0.050106 | 0.0 | 2.80 Comm | 0.042897 | 0.042897 | 0.042897 | 0.0 | 2.40 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.05 Other | | 0.1098 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408861 -515.30913 -515.30913 188.40848 46.474412 43.928038 474.823 -515.30913 0 408900 -515.30977 -515.30977 26.6512 3.1331939 47.023079 29.797328 -515.30977 0 409000 -515.30981 -515.30981 -1.7473736 -0.15729039 -5.766643 0.68181278 -515.30981 0 409100 -515.30981 -515.30981 0.67380505 2.1383982 -0.488756 0.37177293 -515.30981 0 409200 -515.30981 -515.30981 0.69003872 0.56667491 1.5597358 -0.056294568 -515.30981 0 409300 -515.30981 -515.30981 0.11222032 0.04988289 -0.04378928 0.33056735 -515.30981 0 409400 -515.30981 -515.30981 0.00079406125 0.0010282356 0.0010812473 0.00027270079 -515.30981 0 409441 -515.30981 -515.30981 -0.0019528623 -0.003081204 -0.0016831719 -0.0010942108 -515.30981 0 Loop time of 1.28332 on 1 procs for 580 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.309133771 -515.309808549 -515.309808549 Force two-norm initial, final = 0.398101 2.94801e-06 Force max component initial, final = 0.376088 2.4408e-06 Final line search alpha, max atom move = 1 2.4408e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0875 | 1.0875 | 1.0875 | 0.0 | 84.74 Neigh | 0.071388 | 0.071388 | 0.071388 | 0.0 | 5.56 Comm | 0.054999 | 0.054999 | 0.054999 | 0.0 | 4.29 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.05 Other | | 0.06862 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409441 -515.29819 -515.29819 45.308062 -43.648927 7.2630848 172.31003 -515.29819 0 409500 -515.29829 -515.29829 3.3493513 1.5541144 1.2187757 7.2751638 -515.29829 0 409600 -515.29829 -515.29829 0.083802477 0.039271254 0.0064769503 0.20565923 -515.29829 0 409700 -515.29829 -515.29829 0.1765245 -0.0079203068 0.38719606 0.15029775 -515.29829 0 409800 -515.29829 -515.29829 0.0043057817 -0.0099094611 0.10976468 -0.086937873 -515.29829 0 409900 -515.29829 -515.29829 1.0494792e-05 7.6371643e-05 4.0473443e-05 -8.5360711e-05 -515.29829 0 410000 -515.29829 -515.29829 6.0614998e-07 3.7533586e-07 8.5869733e-07 5.8441673e-07 -515.29829 0 410069 -515.29829 -515.29829 -1.0115627e-07 -1.1354133e-07 -4.040459e-08 -1.4952289e-07 -515.29829 0 Loop time of 1.0209 on 1 procs for 628 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.298188427 -515.298293448 -515.298293448 Force two-norm initial, final = 0.149165 1.52376e-10 Force max component initial, final = 0.136499 1.18446e-10 Final line search alpha, max atom move = 1 1.18446e-10 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90431 | 0.90431 | 0.90431 | 0.0 | 88.58 Neigh | 0.017 | 0.017 | 0.017 | 0.0 | 1.67 Comm | 0.016782 | 0.016782 | 0.016782 | 0.0 | 1.64 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.015096 | 0.015096 | 0.015096 | 0.0 | 1.48 Other | | 0.06757 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 410069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410069 -515.29949 -515.29949 -13.059979 14.865136 -14.983854 -39.061217 -515.29949 0 410100 -515.29949 -515.29949 -0.57338002 -1.7620932 4.8619636 -4.8200104 -515.29949 0 410200 -515.29949 -515.29949 -0.12707246 -0.25004544 -0.1146899 -0.016482032 -515.29949 0 410300 -515.29949 -515.29949 -0.1210036 -0.16167052 0.13343754 -0.33477783 -515.29949 0 410400 -515.29949 -515.29949 -0.026387806 -0.067602898 0.0040395941 -0.015600114 -515.29949 0 410500 -515.29949 -515.29949 0.013597231 0.019418483 0.011180957 0.010192255 -515.29949 0 410600 -515.29949 -515.29949 3.9175811e-06 3.5832445e-06 4.4265678e-06 3.7429311e-06 -515.29949 0 410693 -515.29949 -515.29949 -1.7592166e-08 7.3220253e-09 -6.2414493e-09 -5.3857073e-08 -515.29949 0 Loop time of 0.946899 on 1 procs for 624 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.29949115 -515.299494827 -515.299494827 Force two-norm initial, final = 0.0360598 4.83114e-11 Force max component initial, final = 0.0309444 4.26658e-11 Final line search alpha, max atom move = 1 4.26658e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85968 | 0.85968 | 0.85968 | 0.0 | 90.79 Neigh | 0.0025699 | 0.0025699 | 0.0025699 | 0.0 | 0.27 Comm | 0.016937 | 0.016937 | 0.016937 | 0.0 | 1.79 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.07 Other | | 0.06691 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 410693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410693 -515.31322 -515.31322 -70.70573 70.143552 -36.714837 -245.5459 -515.31322 0 410700 -515.31335 -515.31335 -1.7278551 -20.767489 -6.0868625 21.670786 -515.31335 0 410800 -515.31341 -515.31341 -1.6120459 10.845309 -5.398364 -10.283083 -515.31341 0 410900 -515.31341 -515.31341 2.0052375 0.042820572 3.7006459 2.272246 -515.31341 0 411000 -515.31341 -515.31341 -0.38060668 0.91445657 -1.6843215 -0.37195514 -515.31341 0 411100 -515.31341 -515.31341 -0.14581035 -0.19972865 -0.022787129 -0.21491527 -515.31341 0 411200 -515.31341 -515.31341 -0.0056348318 0.004234593 -0.01935272 -0.0017863683 -515.31341 0 411267 -515.31341 -515.31341 0.00040263014 0.00025921791 0.0013398719 -0.00039119936 -515.31341 0 Loop time of 0.549159 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.313218628 -515.313413824 -515.313413824 Force two-norm initial, final = 0.214038 1.12997e-06 Force max component initial, final = 0.19452 1.06138e-06 Final line search alpha, max atom move = 1 1.06138e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46937 | 0.46937 | 0.46937 | 0.0 | 85.47 Neigh | 0.018069 | 0.018069 | 0.018069 | 0.0 | 3.29 Comm | 0.015538 | 0.015538 | 0.015538 | 0.0 | 2.83 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.10 Other | | 0.04551 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 411267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411267 -515.34083 -515.34083 -199.51535 -44.109743 -61.928261 -492.50805 -515.34083 0 411300 -515.34158 -515.34158 85.746285 92.081741 72.433823 92.723291 -515.34158 0 411400 -515.34164 -515.34164 1.3748906 4.0343659 -3.9931126 4.0834184 -515.34164 0 411500 -515.34164 -515.34164 -1.527916 -1.6231362 -0.44228789 -2.518324 -515.34164 0 411600 -515.34164 -515.34164 0.042744428 -0.37892618 0.47329831 0.033861158 -515.34164 0 411700 -515.34164 -515.34164 -0.041585595 -0.012531126 -0.058717684 -0.053507975 -515.34164 0 411800 -515.34164 -515.34164 -0.002940641 0.0074091826 -0.0078301728 -0.0084009327 -515.34164 0 411831 -515.34164 -515.34164 0.0012600873 0.0017336046 0.00090067085 0.0011459863 -515.34164 0 Loop time of 0.630707 on 1 procs for 564 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.340826375 -515.341635541 -515.341635541 Force two-norm initial, final = 0.415543 2.28428e-06 Force max component initial, final = 0.390138 1.37308e-06 Final line search alpha, max atom move = 1 1.37308e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50565 | 0.50565 | 0.50565 | 0.0 | 80.17 Neigh | 0.057204 | 0.057204 | 0.057204 | 0.0 | 9.07 Comm | 0.017393 | 0.017393 | 0.017393 | 0.0 | 2.76 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.10 Other | | 0.04969 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 411831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411831 -515.38333 -515.38333 -231.10272 52.198539 -80.330569 -665.17612 -515.38333 0 411900 -515.38483 -515.38483 -6.8073112 25.54416 6.2847474 -52.250841 -515.38483 0 412000 -515.38485 -515.38485 -1.7642114 -5.0407419 -0.85343911 0.60154687 -515.38485 0 412100 -515.38485 -515.38485 -0.17050695 -0.22644805 0.28907884 -0.57415165 -515.38485 0 412200 -515.38485 -515.38485 -1.5347744 -2.0504808 -0.93307619 -1.6207661 -515.38485 0 412289 -515.38485 -515.38485 -0.035756292 -0.026291131 -0.0077697763 -0.073207967 -515.38485 0 Loop time of 0.525694 on 1 procs for 458 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.383330265 -515.384849839 -515.384849839 Force two-norm initial, final = 0.561272 6.6633e-05 Force max component initial, final = 0.526835 5.79838e-05 Final line search alpha, max atom move = 1 5.79838e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43716 | 0.43716 | 0.43716 | 0.0 | 83.16 Neigh | 0.033574 | 0.033574 | 0.033574 | 0.0 | 6.39 Comm | 0.01462 | 0.01462 | 0.01462 | 0.0 | 2.78 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.09 Other | | 0.03979 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 412289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412289 -515.4392 -515.4392 -258.95524 136.32213 -97.330858 -815.85698 -515.4392 0 412300 -515.44103 -515.44103 16.984039 -5.7408943 21.404226 35.288785 -515.44103 0 412400 -515.44153 -515.44153 6.1188502 1.5553139 7.0764497 9.7247868 -515.44153 0 412500 -515.44155 -515.44155 1.8133114 0.77716665 2.2404036 2.4223639 -515.44155 0 412600 -515.44155 -515.44155 -1.3681879 -1.496766 -2.7630983 0.15530072 -515.44155 0 412700 -515.44155 -515.44155 0.31274832 0.32846467 0.79000541 -0.18022511 -515.44155 0 412800 -515.44155 -515.44155 0.023938453 -0.046407687 0.09137004 0.026853007 -515.44155 0 412900 -515.44155 -515.44155 0.00046289385 -0.00033590989 0.00038529449 0.001339297 -515.44155 0 412946 -515.44155 -515.44155 0.0010079997 0.001052387 -0.0031952903 0.0051669025 -515.44155 0 Loop time of 0.727649 on 1 procs for 657 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.439196324 -515.441549535 -515.441549535 Force two-norm initial, final = 0.69576 5.01519e-06 Force max component initial, final = 0.646057 4.09176e-06 Final line search alpha, max atom move = 1 4.09176e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60496 | 0.60496 | 0.60496 | 0.0 | 83.14 Neigh | 0.045547 | 0.045547 | 0.045547 | 0.0 | 6.26 Comm | 0.020464 | 0.020464 | 0.020464 | 0.0 | 2.81 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.09 Other | | 0.05589 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 412946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412946 -515.50662 -515.50662 -316.63872 134.79096 -128.13448 -956.57264 -515.50662 0 413000 -515.50985 -515.50985 4.5990761 -33.497889 -16.115102 63.41022 -515.50985 0 413100 -515.50996 -515.50996 5.4986957 2.1295426 8.2516203 6.1149243 -515.50996 0 413200 -515.50996 -515.50996 -1.9464918 -1.8682135 0.066828818 -4.0380906 -515.50996 0 413300 -515.50996 -515.50996 -0.022805659 -0.014727968 -0.051201672 -0.0024873357 -515.50996 0 413400 -515.50996 -515.50996 -0.004153149 -0.016840592 -0.020173108 0.024554252 -515.50996 0 413488 -515.50996 -515.50996 -0.00016454093 -0.0015549729 -6.4481141e-05 0.0011258312 -515.50996 0 Loop time of 0.550593 on 1 procs for 542 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.506615656 -515.509956762 -515.509956762 Force two-norm initial, final = 0.815227 1.67659e-06 Force max component initial, final = 0.757323 1.23066e-06 Final line search alpha, max atom move = 1 1.23066e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45738 | 0.45738 | 0.45738 | 0.0 | 83.07 Neigh | 0.030708 | 0.030708 | 0.030708 | 0.0 | 5.58 Comm | 0.016228 | 0.016228 | 0.016228 | 0.0 | 2.95 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.10 Other | | 0.04561 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413488 -515.58473 -515.58473 -345.666 152.96062 -150.09182 -1039.8668 -515.58473 0 413500 -515.5879 -515.5879 -84.235627 -79.201931 -91.004064 -82.500886 -515.5879 0 413600 -515.58876 -515.58876 -3.7099631 -7.2102113 4.965517 -8.885195 -515.58876 0 413700 -515.58879 -515.58879 -2.2048221 -1.2290525 -1.5795774 -3.8058365 -515.58879 0 413800 -515.58879 -515.58879 0.15656624 0.068428034 0.15019349 0.25107718 -515.58879 0 413842 -515.58879 -515.58879 -5.5866181e-05 -0.000194603 0.00016871894 -0.00014171449 -515.58879 0 Loop time of 0.395487 on 1 procs for 354 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 = -515.58472538 -515.588794702 -515.588794702 Force two-norm initial, final = 0.889533 4.27722e-06 Force max component initial, final = 0.823052 1.28453e-06 Final line search alpha, max atom move = 1 1.28453e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30465 | 0.30465 | 0.30465 | 0.0 | 77.03 Neigh | 0.046213 | 0.046213 | 0.046213 | 0.0 | 11.69 Comm | 0.013043 | 0.013043 | 0.013043 | 0.0 | 3.30 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.09 Other | | 0.03113 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413842 -515.66834 -515.66834 -314.80349 231.42354 -149.81847 -1026.0155 -515.66834 0 413900 -515.67224 -515.67224 -100.56889 -9.233001 -124.11516 -168.35851 -515.67224 0 414000 -515.67247 -515.67247 -1.1803563 0.42239971 -2.5305791 -1.4328895 -515.67247 0 414100 -515.67248 -515.67248 0.052560063 0.016400851 -0.076775889 0.21805523 -515.67248 0 414200 -515.67248 -515.67248 0.0422737 0.04542929 0.074157791 0.0072340202 -515.67248 0 414300 -515.67248 -515.67248 0.021815871 0.024912866 0.034036026 0.0064987226 -515.67248 0 414400 -515.67248 -515.67248 0.00057880472 0.00053663598 0.00045173757 0.00074804061 -515.67248 0 414500 -515.67248 -515.67248 1.0652656e-06 -1.6422341e-07 7.6890919e-07 2.5911109e-06 -515.67248 0 414600 -515.67248 -515.67248 -6.2174673e-08 -1.1077372e-07 -6.9788417e-08 -5.9618791e-09 -515.67248 0 414623 -515.67248 -515.67248 -5.5365921e-08 -2.6601181e-08 -3.2102903e-08 -1.0739368e-07 -515.67248 0 Loop time of 0.811149 on 1 procs for 781 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 = -515.668342964 -515.672479368 -515.672479368 Force two-norm initial, final = 0.891178 9.16104e-11 Force max component initial, final = 0.81186 8.4986e-11 Final line search alpha, max atom move = 1 8.4986e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67114 | 0.67114 | 0.67114 | 0.0 | 82.74 Neigh | 0.050769 | 0.050769 | 0.050769 | 0.0 | 6.26 Comm | 0.023673 | 0.023673 | 0.023673 | 0.0 | 2.92 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.09 Other | | 0.06465 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 115 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 : 414623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414623 -515.75035 -515.75035 -339.15578 236.35522 -145.42002 -1108.4025 -515.75035 0 414700 -515.75467 -515.75467 -58.71764 -53.661245 -77.51126 -44.980415 -515.75467 0 414800 -515.75472 -515.75472 2.7385714 4.2736392 0.8688981 3.073177 -515.75472 0 414900 -515.75472 -515.75472 0.43805489 -0.0047916391 0.65559747 0.66335882 -515.75472 0 415000 -515.75472 -515.75472 0.15154938 0.12442719 0.21706064 0.11316029 -515.75472 0 415043 -515.75472 -515.75472 -0.0051251913 -0.010091801 0.00069032583 -0.0059740984 -515.75472 0 Loop time of 0.410636 on 1 procs for 420 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 = -515.750347097 -515.754717394 -515.754717394 Force two-norm initial, final = 0.948415 1.17167e-05 Force max component initial, final = 0.876823 7.9796e-06 Final line search alpha, max atom move = 1 7.9796e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33878 | 0.33878 | 0.33878 | 0.0 | 82.50 Neigh | 0.024487 | 0.024487 | 0.024487 | 0.0 | 5.96 Comm | 0.012101 | 0.012101 | 0.012101 | 0.0 | 2.95 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.10 Other | | 0.03477 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 415043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415043 -515.8237 -515.8237 -278.20045 253.0242 -126.05652 -961.56904 -515.8237 0 415100 -515.8265 -515.8265 -57.392741 30.059178 -60.962883 -141.27452 -515.8265 0 415200 -515.82667 -515.82667 6.2543409 -4.0311721 8.062576 14.731619 -515.82667 0 415300 -515.82668 -515.82668 -1.0941194 1.8167741 -1.0696287 -4.0295037 -515.82668 0 415400 -515.82668 -515.82668 -0.93465251 -5.1827071 6.6932101 -4.3144605 -515.82668 0 415500 -515.82668 -515.82668 0.011173822 -0.03191905 0.080616953 -0.015176438 -515.82668 0 415531 -515.82668 -515.82668 -0.0041706696 -0.0073507214 -5.8687225e-05 -0.0051026002 -515.82668 0 Loop time of 0.51445 on 1 procs for 488 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 = -515.823702298 -515.826680845 -515.826680845 Force two-norm initial, final = 0.82862 1.26366e-05 Force max component initial, final = 0.760446 5.81093e-06 Final line search alpha, max atom move = 1 5.81093e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41605 | 0.41605 | 0.41605 | 0.0 | 80.87 Neigh | 0.039484 | 0.039484 | 0.039484 | 0.0 | 7.67 Comm | 0.015657 | 0.015657 | 0.015657 | 0.0 | 3.04 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.11 Other | | 0.04261 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 85 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415531 -515.87474 -515.87474 -213.84818 192.6422 -121.58912 -712.59763 -515.87474 0 415600 -515.87612 -515.87612 -3.7060208 -10.738247 24.238425 -24.61824 -515.87612 0 415700 -515.87617 -515.87617 0.91995387 3.0185582 -2.577385 2.3186884 -515.87617 0 415800 -515.87618 -515.87618 -0.099175585 -0.3397864 -0.16200045 0.2042601 -515.87618 0 415900 -515.87618 -515.87618 0.00048794029 0.0010899708 0.00014187079 0.00023197931 -515.87618 0 415926 -515.87618 -515.87618 0.00051712357 0.00033327917 0.00024114876 0.00097694279 -515.87618 0 Loop time of 0.406675 on 1 procs for 395 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.874741082 -515.876175397 -515.876175397 Force two-norm initial, final = 0.613779 1.0941e-06 Force max component initial, final = 0.563433 7.7252e-07 Final line search alpha, max atom move = 1 7.7252e-07 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32182 | 0.32182 | 0.32182 | 0.0 | 79.14 Neigh | 0.037671 | 0.037671 | 0.037671 | 0.0 | 9.26 Comm | 0.013096 | 0.013096 | 0.013096 | 0.0 | 3.22 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.09 Other | | 0.03361 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 415926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415926 -515.89193 -515.89193 -89.079774 103.63896 -117.75041 -253.12787 -515.89193 0 416000 -515.89208 -515.89208 -0.026422877 -1.0224848 -4.3189521 5.2621682 -515.89208 0 416100 -515.89208 -515.89208 -0.32160696 -0.42159216 -0.19901516 -0.34421356 -515.89208 0 416200 -515.89208 -515.89208 0.20360684 0.16353391 0.15352168 0.29376492 -515.89208 0 416240 -515.89208 -515.89208 -0.023681317 -0.038689002 0.027781307 -0.060136257 -515.89208 0 Loop time of 0.334304 on 1 procs for 314 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 = -515.891933662 -515.892082506 -515.892082506 Force two-norm initial, final = 0.240394 6.93041e-05 Force max component initial, final = 0.200112 4.75425e-05 Final line search alpha, max atom move = 1 4.75425e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27805 | 0.27805 | 0.27805 | 0.0 | 83.17 Neigh | 0.016928 | 0.016928 | 0.016928 | 0.0 | 5.06 Comm | 0.010038 | 0.010038 | 0.010038 | 0.0 | 3.00 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.10 Other | | 0.02887 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416240 -515.86927 -515.86927 88.326622 32.828342 -58.977038 291.12856 -515.86927 0 416300 -515.8696 -515.8696 -1.7671747 -0.12318952 -2.8009748 -2.3773599 -515.8696 0 416400 -515.8696 -515.8696 -0.73712889 -0.48427 -0.44627433 -1.2808423 -515.8696 0 416500 -515.8696 -515.8696 -0.62913869 -0.033097619 -0.87843515 -0.9758833 -515.8696 0 416600 -515.8696 -515.8696 -0.0034942599 0.019802728 0.027087451 -0.057372959 -515.8696 0 416700 -515.8696 -515.8696 5.0011939e-07 -3.9240763e-07 7.652773e-06 -5.7600072e-06 -515.8696 0 416800 -515.8696 -515.8696 1.5482682e-07 5.5080242e-07 -4.1035617e-07 3.2403421e-07 -515.8696 0 416836 -515.8696 -515.8696 9.1690509e-08 7.615908e-08 5.2573627e-08 1.4633882e-07 -515.8696 0 Loop time of 0.593773 on 1 procs for 596 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 = -515.869266285 -515.869601283 -515.869601283 Force two-norm initial, final = 0.253409 1.47745e-10 Force max component initial, final = 0.230141 1.15679e-10 Final line search alpha, max atom move = 1 1.15679e-10 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50859 | 0.50859 | 0.50859 | 0.0 | 85.65 Neigh | 0.016387 | 0.016387 | 0.016387 | 0.0 | 2.76 Comm | 0.016918 | 0.016918 | 0.016918 | 0.0 | 2.85 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.10 Other | | 0.05115 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416836 -515.80938 -515.80938 258.94011 -44.421912 3.1279226 818.11432 -515.80938 0 416900 -515.81148 -515.81148 -82.249102 -247.49996 79.860882 -79.108229 -515.81148 0 417000 -515.81155 -515.81155 0.12865288 0.041699631 0.0032800285 0.34097897 -515.81155 0 417100 -515.81155 -515.81155 -0.0014369916 -0.040243687 0.0089169913 0.027015721 -515.81155 0 417200 -515.81155 -515.81155 0.001672576 -0.00025208832 0.0034585253 0.0018112909 -515.81155 0 417300 -515.81155 -515.81155 3.9289714e-08 -8.2420425e-07 4.5090579e-07 4.911676e-07 -515.81155 0 417343 -515.81155 -515.81155 2.0269982e-07 2.3159827e-07 1.3399048e-07 2.4251071e-07 -515.81155 0 Loop time of 0.516919 on 1 procs for 507 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 = -515.80938432 -515.811545371 -515.811545371 Force two-norm initial, final = 0.686269 2.86833e-10 Force max component initial, final = 0.646768 1.91702e-10 Final line search alpha, max atom move = 1 1.91702e-10 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42752 | 0.42752 | 0.42752 | 0.0 | 82.71 Neigh | 0.029422 | 0.029422 | 0.029422 | 0.0 | 5.69 Comm | 0.015547 | 0.015547 | 0.015547 | 0.0 | 3.01 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.11 Other | | 0.04373 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 417343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417343 -515.72205 -515.72205 399.33712 -108.57581 58.623358 1247.9638 -515.72205 0 417400 -515.72667 -515.72667 -14.746182 -18.469337 -11.522357 -14.246851 -515.72667 0 417500 -515.72675 -515.72675 3.9462042 2.1139311 2.9985198 6.7261616 -515.72675 0 417600 -515.72675 -515.72675 0.1022116 0.12673576 0.090307167 0.089591875 -515.72675 0 417700 -515.72675 -515.72675 -0.0026802161 0.016110733 0.038516571 -0.062667953 -515.72675 0 417800 -515.72675 -515.72675 3.690595e-07 -8.1063026e-06 -1.4046084e-05 2.3259565e-05 -515.72675 0 417900 -515.72675 -515.72675 -5.8058343e-08 1.0707124e-07 -6.8820026e-08 -2.1242624e-07 -515.72675 0 417946 -515.72675 -515.72675 -4.1420646e-08 -6.1634153e-08 -1.766466e-08 -4.4963125e-08 -515.72675 0 Loop time of 0.645523 on 1 procs for 603 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.722045775 -515.726754504 -515.726754504 Force two-norm initial, final = 1.04648 6.24947e-11 Force max component initial, final = 0.986755 4.87538e-11 Final line search alpha, max atom move = 1 4.87538e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54357 | 0.54357 | 0.54357 | 0.0 | 84.21 Neigh | 0.034691 | 0.034691 | 0.034691 | 0.0 | 5.37 Comm | 0.017585 | 0.017585 | 0.017585 | 0.0 | 2.72 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.09 Other | | 0.04894 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 417946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417946 -515.61998 -515.61998 478.36486 -150.20579 93.731004 1491.5694 -515.61998 0 418000 -515.62658 -515.62658 -23.196285 -35.897733 -49.769072 16.077951 -515.62658 0 418100 -515.62676 -515.62676 1.6873322 2.1329068 1.097117 1.8319727 -515.62676 0 418200 -515.62676 -515.62676 1.1619725 0.72432362 -0.86285575 3.6244497 -515.62676 0 418300 -515.62676 -515.62676 -0.011177497 -0.012397879 -0.0099192438 -0.011215367 -515.62676 0 418329 -515.62676 -515.62676 0.010354798 0.0092994364 0.012426467 0.0093384913 -515.62676 0 Loop time of 0.421768 on 1 procs for 383 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.619984431 -515.626762573 -515.626762573 Force two-norm initial, final = 1.25324 2.06294e-05 Force max component initial, final = 1.17968 9.83092e-06 Final line search alpha, max atom move = 1 9.83092e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34242 | 0.34242 | 0.34242 | 0.0 | 81.19 Neigh | 0.030061 | 0.030061 | 0.030061 | 0.0 | 7.13 Comm | 0.012936 | 0.012936 | 0.012936 | 0.0 | 3.07 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.10 Other | | 0.03585 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 418329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418329 -515.5149 -515.5149 521.35634 -154.03633 117.76988 1600.3355 -515.5149 0 418400 -515.5225 -515.5225 18.28232 24.844357 9.2683636 20.734238 -515.5225 0 418500 -515.52264 -515.52264 -0.57040192 6.3373218 -0.93301818 -7.1155094 -515.52264 0 418600 -515.52264 -515.52264 0.19620989 -1.0765897 1.9284935 -0.26327409 -515.52264 0 418700 -515.52264 -515.52264 2.0049706 -0.14545274 4.3940254 1.766339 -515.52264 0 418800 -515.52264 -515.52264 0.094179547 0.24794053 0.083168893 -0.048570778 -515.52264 0 418900 -515.52264 -515.52264 0.044765836 0.047657736 -0.087942574 0.17458235 -515.52264 0 419000 -515.52264 -515.52264 0.020449394 -0.016080502 0.031484095 0.045944589 -515.52264 0 419100 -515.52264 -515.52264 -3.2316251e-05 6.502319e-05 0.00026619532 -0.00042816726 -515.52264 0 419200 -515.52264 -515.52264 6.3833756e-09 -1.1675223e-08 -1.0532824e-08 4.1358173e-08 -515.52264 0 419254 -515.52264 -515.52264 1.0532477e-08 4.4036787e-08 -7.7847019e-09 -4.6546544e-09 -515.52264 0 Loop time of 1.09892 on 1 procs for 925 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.514902296 -515.522640889 -515.522640889 Force two-norm initial, final = 1.34397 3.8021e-11 Force max component initial, final = 1.26612 3.48588e-11 Final line search alpha, max atom move = 1 3.48588e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95151 | 0.95151 | 0.95151 | 0.0 | 86.59 Neigh | 0.041261 | 0.041261 | 0.041261 | 0.0 | 3.75 Comm | 0.026945 | 0.026945 | 0.026945 | 0.0 | 2.45 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.09 Other | | 0.07807 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 419254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419254 -515.47608 -515.47608 261.1578 64.111889 -65.848611 785.21012 -515.47608 0 419300 -515.47774 -515.47774 -12.249169 -8.0583028 -16.435498 -12.253706 -515.47774 0 419400 -515.47781 -515.47781 0.50547121 0.11795674 -0.39677738 1.7952343 -515.47781 0 419500 -515.47781 -515.47781 -0.1618471 -0.14318473 -0.2785903 -0.063766261 -515.47781 0 419600 -515.47781 -515.47781 -0.0041553054 -0.0054801169 -0.0059354719 -0.0010503273 -515.47781 0 419700 -515.47781 -515.47781 -1.4368468e-07 6.8449614e-07 -7.601145e-07 -3.5543568e-07 -515.47781 0 419800 -515.47781 -515.47781 2.3262333e-08 3.8888703e-08 -6.4461791e-08 9.5360087e-08 -515.47781 0 419838 -515.47781 -515.47781 1.8640323e-09 6.519607e-09 -7.7163004e-10 -1.5588012e-10 -515.47781 0 Loop time of 0.596734 on 1 procs for 584 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.476078968 -515.477812409 -515.477812409 Force two-norm initial, final = 0.65309 6.85288e-12 Force max component initial, final = 0.621463 5.1611e-12 Final line search alpha, max atom move = 1 5.1611e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50455 | 0.50455 | 0.50455 | 0.0 | 84.55 Neigh | 0.025051 | 0.025051 | 0.025051 | 0.0 | 4.20 Comm | 0.017885 | 0.017885 | 0.017885 | 0.0 | 3.00 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.10 Other | | 0.04853 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 51 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 : 419838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419838 -515.37016 -515.37016 545.89925 -96.428656 110.27923 1623.8472 -515.37016 0 419900 -515.37808 -515.37808 -17.641327 11.653597 -43.246268 -21.33131 -515.37808 0 420000 -515.37821 -515.37821 -4.6566357 -5.5534255 -0.60933007 -7.8071514 -515.37821 0 420100 -515.37822 -515.37822 2.6665229 -0.69956112 7.407289 1.2918407 -515.37822 0 420200 -515.37822 -515.37822 3.3657079 4.397535 4.1070332 1.5925556 -515.37822 0 420300 -515.37822 -515.37822 -0.06074978 -0.18456424 -0.1254802 0.1277951 -515.37822 0 420400 -515.37822 -515.37822 -0.14301932 -0.1401658 -0.25209115 -0.036801013 -515.37822 0 420439 -515.37822 -515.37822 0.16949938 0.14183043 0.092522541 0.27414518 -515.37822 0 Loop time of 0.709047 on 1 procs for 601 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.370164444 -515.378218385 -515.378218385 Force two-norm initial, final = 1.35906 0.000269425 Force max component initial, final = 1.28547 0.000217002 Final line search alpha, max atom move = 1 0.000217002 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59661 | 0.59661 | 0.59661 | 0.0 | 84.14 Neigh | 0.042403 | 0.042403 | 0.042403 | 0.0 | 5.98 Comm | 0.018772 | 0.018772 | 0.018772 | 0.0 | 2.65 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.08 Other | | 0.05055 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420439 -515.28401 -515.28401 415.8025 -165.85261 34.660046 1378.6001 -515.28401 0 420500 -515.28972 -515.28972 -19.95771 -20.475793 -41.43514 2.0378028 -515.28972 0 420600 -515.28983 -515.28983 -1.2797101 5.2951269 7.0315032 -16.16576 -515.28983 0 420700 -515.28983 -515.28983 3.1106334 -1.0848771 6.1884083 4.228369 -515.28983 0 420800 -515.28983 -515.28983 -0.1069215 -0.86211449 0.38007612 0.16127388 -515.28983 0 420900 -515.28983 -515.28983 -0.0050897368 -0.0069552837 -0.010542017 0.0022280906 -515.28983 0 421000 -515.28983 -515.28983 -0.0031360431 -0.0061699562 0.0020695027 -0.005307676 -515.28983 0 421009 -515.28983 -515.28983 0.0010399414 0.00064650302 0.0021964196 0.00027690152 -515.28983 0 Loop time of 0.867816 on 1 procs for 570 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.284008454 -515.289834762 -515.289834762 Force two-norm initial, final = 1.16035 1.91217e-06 Force max component initial, final = 1.0918 1.74002e-06 Final line search alpha, max atom move = 1 1.74002e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72613 | 0.72613 | 0.72613 | 0.0 | 83.67 Neigh | 0.0479 | 0.0479 | 0.0479 | 0.0 | 5.52 Comm | 0.030013 | 0.030013 | 0.030013 | 0.0 | 3.46 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.07 Other | | 0.06305 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 421009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421009 -515.20912 -515.20912 327.34105 -181.39522 -8.6312072 1172.0496 -515.20912 0 421100 -515.21335 -515.21335 -5.1124042 -25.710343 0.24566949 10.127461 -515.21335 0 421200 -515.21336 -515.21336 2.0257663 -0.77884607 3.1127757 3.7433692 -515.21336 0 421300 -515.21336 -515.21336 -0.42103854 -0.18372976 0.023528663 -1.1029145 -515.21336 0 421400 -515.21336 -515.21336 0.058400782 0.062532985 0.074327047 0.038342313 -515.21336 0 421473 -515.21336 -515.21336 -0.00059967175 0.00040403672 -0.0017353977 -0.00046765423 -515.21336 0 Loop time of 0.642205 on 1 procs for 464 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.209115012 -515.213361055 -515.213361055 Force two-norm initial, final = 0.990559 3.45959e-06 Force max component initial, final = 0.928521 1.37519e-06 Final line search alpha, max atom move = 1 1.37519e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54117 | 0.54117 | 0.54117 | 0.0 | 84.27 Neigh | 0.031275 | 0.031275 | 0.031275 | 0.0 | 4.87 Comm | 0.014505 | 0.014505 | 0.014505 | 0.0 | 2.26 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.08 Other | | 0.05466 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421473 -515.14763 -515.14763 285.06331 -116.12271 -6.0368613 977.34949 -515.14763 0 421500 -515.15042 -515.15042 -41.672327 -19.407635 -44.214252 -61.395096 -515.15042 0 421600 -515.1506 -515.1506 -1.8714887 -2.6100534 0.0033370583 -3.0077498 -515.1506 0 421700 -515.1506 -515.1506 0.37496576 1.2393239 -1.2272456 1.112819 -515.1506 0 421800 -515.1506 -515.1506 0.5995074 1.2460595 -0.016587104 0.5690498 -515.1506 0 421887 -515.1506 -515.1506 -0.0055142042 -0.012765892 0.0011307769 -0.004907498 -515.1506 0 Loop time of 0.754511 on 1 procs for 414 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.147631541 -515.150600377 -515.150600377 Force two-norm initial, final = 0.822306 1.88291e-05 Force max component initial, final = 0.774487 1.0119e-05 Final line search alpha, max atom move = 1 1.0119e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62384 | 0.62384 | 0.62384 | 0.0 | 82.68 Neigh | 0.054529 | 0.054529 | 0.054529 | 0.0 | 7.23 Comm | 0.032313 | 0.032313 | 0.032313 | 0.0 | 4.28 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.07 Other | | 0.04323 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 421887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421887 -515.10075 -515.10075 243.11865 -38.69053 -4.5668366 772.61331 -515.10075 0 421900 -515.10232 -515.10232 -166.92744 -28.155882 -224.72403 -247.90241 -515.10232 0 422000 -515.10261 -515.10261 -2.6441171 -5.6147607 -7.8918537 5.574263 -515.10261 0 422100 -515.10261 -515.10261 -0.85347065 -0.15390506 -1.3922834 -1.0142234 -515.10261 0 422200 -515.10262 -515.10262 -0.86900182 -1.7178046 -0.45051542 -0.43868543 -515.10262 0 422300 -515.10262 -515.10262 -0.0086004038 -0.032444829 -0.017137574 0.023781191 -515.10262 0 422400 -515.10262 -515.10262 0.00094632075 0.00074474713 -0.00097629686 0.003070512 -515.10262 0 422500 -515.10262 -515.10262 7.5328809e-06 -8.9544885e-05 -5.2440055e-05 0.00016458358 -515.10262 0 422600 -515.10262 -515.10262 -3.4505359e-07 2.0949724e-06 9.9594385e-06 -1.3089572e-05 -515.10262 0 422680 -515.10262 -515.10262 -1.4951419e-07 -1.4304448e-07 -2.3690325e-07 -6.8594821e-08 -515.10262 0 Loop time of 1.0077 on 1 procs for 793 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.100750529 -515.102615465 -515.102615465 Force two-norm initial, final = 0.646416 2.2707e-10 Force max component initial, final = 0.612393 1.87816e-10 Final line search alpha, max atom move = 1 1.87816e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86091 | 0.86091 | 0.86091 | 0.0 | 85.43 Neigh | 0.029376 | 0.029376 | 0.029376 | 0.0 | 2.92 Comm | 0.025016 | 0.025016 | 0.025016 | 0.0 | 2.48 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.09 Other | | 0.09134 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422680 -515.06912 -515.06912 202.84089 50.726468 -4.4163141 562.21252 -515.06912 0 422700 -515.06998 -515.06998 -22.660568 -87.184472 0.356573 18.846196 -515.06998 0 422800 -515.07012 -515.07012 -10.652197 -5.7685179 -17.258347 -8.9297257 -515.07012 0 422900 -515.07012 -515.07012 0.21588336 1.0883037 -0.35838599 -0.082267611 -515.07012 0 423000 -515.07012 -515.07012 0.35229461 1.569486 -0.053785462 -0.45881674 -515.07012 0 423100 -515.07012 -515.07012 -0.0084100352 -0.0024955674 0.069614997 -0.092349535 -515.07012 0 423119 -515.07012 -515.07012 0.047163504 0.027612328 0.084621088 0.029257095 -515.07012 0 Loop time of 0.503753 on 1 procs for 439 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.069123297 -515.070122066 -515.070122066 Force two-norm initial, final = 0.471419 7.47158e-05 Force max component initial, final = 0.445715 6.7099e-05 Final line search alpha, max atom move = 1 6.7099e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41261 | 0.41261 | 0.41261 | 0.0 | 81.91 Neigh | 0.031764 | 0.031764 | 0.031764 | 0.0 | 6.31 Comm | 0.015151 | 0.015151 | 0.015151 | 0.0 | 3.01 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.10 Other | | 0.04364 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 423119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423119 -515.05228 -515.05228 92.748855 -16.762342 -7.184351 302.19326 -515.05228 0 423200 -515.05257 -515.05257 2.4308974 11.207679 -3.5842318 -0.33075513 -515.05257 0 423300 -515.05257 -515.05257 0.15639792 0.25828836 0.19488747 0.016017938 -515.05257 0 423400 -515.05257 -515.05257 0.038571088 0.034516374 0.090652716 -0.0094558268 -515.05257 0 423500 -515.05257 -515.05257 -0.019100571 -0.013634848 -0.02349246 -0.020174405 -515.05257 0 423600 -515.05257 -515.05257 -0.00022195094 -0.00019860301 -0.00020871917 -0.00025853065 -515.05257 0 423700 -515.05257 -515.05257 -3.758034e-06 -2.9988931e-06 -5.1734555e-06 -3.1017533e-06 -515.05257 0 423772 -515.05257 -515.05257 -2.0662628e-09 -3.4313346e-09 2.144982e-10 -2.981952e-09 -515.05257 0 Loop time of 0.843051 on 1 procs for 653 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.052277637 -515.052572137 -515.052572137 Force two-norm initial, final = 0.253102 7.43137e-12 Force max component initial, final = 0.239615 2.721e-12 Final line search alpha, max atom move = 1 2.721e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70833 | 0.70833 | 0.70833 | 0.0 | 84.02 Neigh | 0.012992 | 0.012992 | 0.012992 | 0.0 | 1.54 Comm | 0.019298 | 0.019298 | 0.019298 | 0.0 | 2.29 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.08 Other | | 0.1016 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 423772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423772 -515.04772 -515.04772 17.239201 -9.8524176 -10.07248 71.6425 -515.04772 0 423800 -515.04774 -515.04774 -0.57207522 -0.5254494 2.9078453 -4.0986215 -515.04774 0 423900 -515.04774 -515.04774 0.048070981 0.0072306765 0.039971515 0.097010752 -515.04774 0 424000 -515.04774 -515.04774 0.028787116 0.039364429 0.0093484075 0.037648511 -515.04774 0 424100 -515.04774 -515.04774 0.013343407 0.014812068 0.014442542 0.010775612 -515.04774 0 424182 -515.04774 -515.04774 0.00033343301 -0.0041866978 -0.0007994339 0.0059864307 -515.04774 0 Loop time of 0.783425 on 1 procs for 410 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.047723964 -515.047741998 -515.047741998 Force two-norm initial, final = 0.0612736 6.07699e-06 Force max component initial, final = 0.0568112 4.7471e-06 Final line search alpha, max atom move = 1 4.7471e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70969 | 0.70969 | 0.70969 | 0.0 | 90.59 Neigh | 0.0044513 | 0.0044513 | 0.0044513 | 0.0 | 0.57 Comm | 0.012351 | 0.012351 | 0.012351 | 0.0 | 1.58 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.07 Other | | 0.05631 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424182 -515.05551 -515.05551 -37.520823 40.280481 -12.149132 -140.69382 -515.05551 0 424200 -515.05556 -515.05556 7.2762491 -7.4521497 10.147394 19.133503 -515.05556 0 424300 -515.05557 -515.05557 4.5207307 6.2334673 1.1401656 6.1885591 -515.05557 0 424400 -515.05557 -515.05557 -1.211732 -2.0161879 -0.18430354 -1.4347045 -515.05557 0 424500 -515.05557 -515.05557 -0.22476498 0.099811655 -0.81261873 0.038512129 -515.05557 0 424600 -515.05557 -515.05557 -0.011102837 -0.021226587 -0.18549969 0.17341776 -515.05557 0 424700 -515.05557 -515.05557 -0.00085970109 -0.0011485817 -0.00010992852 -0.0013205931 -515.05557 0 424800 -515.05557 -515.05557 -4.626162e-05 -2.5968846e-05 -5.7724196e-05 -5.5091817e-05 -515.05557 0 424900 -515.05557 -515.05557 2.7661305e-08 -1.9698841e-07 3.3519058e-08 2.4645327e-07 -515.05557 0 425000 -515.05557 -515.05557 -2.6692489e-08 6.8179732e-08 -9.8503806e-08 -4.9753392e-08 -515.05557 0 425007 -515.05557 -515.05557 8.2632798e-09 1.893288e-08 9.4785851e-11 5.7621738e-09 -515.05557 0 Loop time of 0.884027 on 1 procs for 825 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 = -515.05551041 -515.055572555 -515.055572555 Force two-norm initial, final = 0.121793 2.13709e-11 Force max component initial, final = 0.111569 1.50129e-11 Final line search alpha, max atom move = 1 1.50129e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7632 | 0.7632 | 0.7632 | 0.0 | 86.33 Neigh | 0.011814 | 0.011814 | 0.011814 | 0.0 | 1.34 Comm | 0.024115 | 0.024115 | 0.024115 | 0.0 | 2.73 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.10 Other | | 0.08382 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425007 -515.07604 -515.07604 -129.0911 1.5802108 -14.758766 -374.09473 -515.07604 0 425100 -515.0765 -515.0765 -7.4592375 -4.1292052 -10.139411 -8.1090964 -515.0765 0 425200 -515.0765 -515.0765 0.60435788 1.0230597 2.1475012 -1.3574873 -515.0765 0 425300 -515.0765 -515.0765 0.012225541 0.0091499109 0.010594168 0.016932545 -515.0765 0 425400 -515.0765 -515.0765 -2.082107e-05 2.2135781e-05 -3.8551515e-05 -4.6047478e-05 -515.0765 0 425500 -515.0765 -515.0765 7.9299972e-09 3.823282e-08 7.6336304e-09 -2.2076459e-08 -515.0765 0 425529 -515.0765 -515.0765 -9.5926856e-09 -1.2126276e-08 -3.7956015e-09 -1.2856179e-08 -515.0765 0 Loop time of 0.556203 on 1 procs for 522 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 = -515.076041101 -515.076498576 -515.076498576 Force two-norm initial, final = 0.312227 1.57528e-11 Force max component initial, final = 0.296645 1.01946e-11 Final line search alpha, max atom move = 1 1.01946e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47332 | 0.47332 | 0.47332 | 0.0 | 85.10 Neigh | 0.017472 | 0.017472 | 0.017472 | 0.0 | 3.14 Comm | 0.015812 | 0.015812 | 0.015812 | 0.0 | 2.84 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.10 Other | | 0.04893 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425529 -515.11178 -515.11178 -208.55332 -15.237268 -15.298666 -595.12403 -515.11178 0 425600 -515.11295 -515.11295 -2.4370269 8.8990184 -21.65788 5.447781 -515.11295 0 425700 -515.11296 -515.11296 -0.44156687 -2.7939038 0.51851138 0.95069184 -515.11296 0 425800 -515.11296 -515.11296 0.38228 -0.36869527 -0.66084157 2.1763768 -515.11296 0 425900 -515.11296 -515.11296 -0.14279538 -0.18210664 -0.22500385 -0.021275644 -515.11296 0 425957 -515.11296 -515.11296 -0.052074444 -0.063598444 -0.0582843 -0.034340586 -515.11296 0 Loop time of 0.508678 on 1 procs for 428 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 = -515.111775346 -515.112960355 -515.112960355 Force two-norm initial, final = 0.497082 0.000141882 Force max component initial, final = 0.471862 5.04171e-05 Final line search alpha, max atom move = 1 5.04171e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40898 | 0.40898 | 0.40898 | 0.0 | 80.40 Neigh | 0.035181 | 0.035181 | 0.035181 | 0.0 | 6.92 Comm | 0.015352 | 0.015352 | 0.015352 | 0.0 | 3.02 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.10 Other | | 0.04856 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 425957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425957 -515.1628 -515.1628 -240.05689 67.442909 -13.201534 -774.41203 -515.1628 0 426000 -515.16474 -515.16474 -36.958938 -58.381261 -27.247106 -25.248446 -515.16474 0 426100 -515.16485 -515.16485 0.84085655 1.0761149 0.67369462 0.77276014 -515.16485 0 426200 -515.16485 -515.16485 0.60180951 0.72832564 0.5435357 0.53356719 -515.16485 0 426300 -515.16485 -515.16485 0.80024847 1.0362616 1.1668033 0.19768051 -515.16485 0 426400 -515.16486 -515.16486 0.11262015 -0.092243864 0.14405033 0.28605397 -515.16486 0 426500 -515.16486 -515.16486 0.00041152973 0.00047606154 0.00031256959 0.00044595806 -515.16486 0 426600 -515.16486 -515.16486 2.8266962e-05 1.3084571e-05 3.5624407e-05 3.6091908e-05 -515.16486 0 426607 -515.16486 -515.16486 -1.9720257e-06 -2.0743681e-06 -2.2876356e-06 -1.5540734e-06 -515.16486 0 Loop time of 0.84809 on 1 procs for 650 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.162796386 -515.164855012 -515.164855012 Force two-norm initial, final = 0.649413 1.07522e-08 Force max component initial, final = 0.613905 2.51895e-09 Final line search alpha, max atom move = 1 2.51895e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71799 | 0.71799 | 0.71799 | 0.0 | 84.66 Neigh | 0.041188 | 0.041188 | 0.041188 | 0.0 | 4.86 Comm | 0.022284 | 0.022284 | 0.022284 | 0.0 | 2.63 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.09 Other | | 0.06574 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 426607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426607 -515.22831 -515.22831 -270.02209 138.37453 -9.2652297 -939.17558 -515.22831 0 426700 -515.2314 -515.2314 -10.117758 -4.932089 -15.558165 -9.8630189 -515.2314 0 426800 -515.23142 -515.23142 0.24081088 0.23186438 3.038439 -2.5478708 -515.23142 0 426900 -515.23142 -515.23142 -0.068857163 0.12427755 -0.16007634 -0.1707727 -515.23142 0 426958 -515.23142 -515.23142 -0.025501298 -0.036468984 -0.0083860231 -0.031648888 -515.23142 0 Loop time of 0.462837 on 1 procs for 351 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.228311768 -515.23142332 -515.23142332 Force two-norm initial, final = 0.793211 5.17315e-05 Force max component initial, final = 0.744359 2.8895e-05 Final line search alpha, max atom move = 1 2.8895e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37798 | 0.37798 | 0.37798 | 0.0 | 81.67 Neigh | 0.029139 | 0.029139 | 0.029139 | 0.0 | 6.30 Comm | 0.011645 | 0.011645 | 0.011645 | 0.0 | 2.52 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.08 Other | | 0.04364 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 426958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426958 -515.30722 -515.30722 -298.97837 194.39656 -8.3388614 -1082.9928 -515.30722 0 427000 -515.31124 -515.31124 -4.0197307 -84.701311 16.496947 56.145172 -515.31124 0 427100 -515.31146 -515.31146 1.0713638 -1.9026171 1.8154352 3.3012732 -515.31146 0 427200 -515.31146 -515.31146 -0.56164015 -1.6026634 -0.12384124 0.041584203 -515.31146 0 427300 -515.31146 -515.31146 -0.3166517 -0.16043468 -0.79640039 0.006879981 -515.31146 0 427400 -515.31146 -515.31146 0.17151906 -0.0088675704 0.42055881 0.10286595 -515.31146 0 427500 -515.31146 -515.31146 0.017906522 0.015437207 -0.0014835765 0.039765936 -515.31146 0 427600 -515.31146 -515.31146 0.0050962778 0.0022721689 0.012257824 0.00075884068 -515.31146 0 427616 -515.31146 -515.31146 0.0018073607 0.0026272726 0.0018180246 0.00097678506 -515.31146 0 Loop time of 0.722922 on 1 procs for 658 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.307219511 -515.311462053 -515.311462053 Force two-norm initial, final = 0.919849 3.35372e-06 Force max component initial, final = 0.85813 2.08098e-06 Final line search alpha, max atom move = 1 2.08098e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60316 | 0.60316 | 0.60316 | 0.0 | 83.43 Neigh | 0.037476 | 0.037476 | 0.037476 | 0.0 | 5.18 Comm | 0.018567 | 0.018567 | 0.018567 | 0.0 | 2.57 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.09 Other | | 0.06294 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427616 -515.39736 -515.39736 -397.60246 132.24327 -82.646111 -1242.4045 -515.39736 0 427700 -515.403 -515.403 -10.110913 -79.080179 -24.187359 72.9348 -515.403 0 427800 -515.4031 -515.4031 -4.8589227 -0.95149309 -2.8166315 -10.808643 -515.4031 0 427900 -515.4031 -515.4031 0.31026274 1.360788 -1.1368011 0.70680134 -515.4031 0 428000 -515.4031 -515.4031 -0.34779608 -0.36712888 -0.34581495 -0.33044441 -515.4031 0 428100 -515.4031 -515.4031 0.0028996511 0.0035361246 0.0029185565 0.0022442723 -515.4031 0 428200 -515.4031 -515.4031 3.8570047e-05 0.00026742809 -2.8504339e-05 -0.00012321361 -515.4031 0 428212 -515.4031 -515.4031 -1.7152373e-05 5.9186569e-05 -8.0297945e-05 -3.0345744e-05 -515.4031 0 Loop time of 0.599072 on 1 procs for 596 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 = -515.397362896 -515.403102565 -515.403102565 Force two-norm initial, final = 1.04865 8.66256e-08 Force max component initial, final = 0.98417 6.35879e-08 Final line search alpha, max atom move = 1 6.35879e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49101 | 0.49101 | 0.49101 | 0.0 | 81.96 Neigh | 0.041787 | 0.041787 | 0.041787 | 0.0 | 6.98 Comm | 0.017075 | 0.017075 | 0.017075 | 0.0 | 2.85 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.09 Other | | 0.04855 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 428212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428212 -515.49783 -515.49783 -469.28546 86.964533 -101.41079 -1393.4101 -515.49783 0 428300 -515.50462 -515.50462 48.112748 28.535706 94.372238 21.4303 -515.50462 0 428400 -515.50468 -515.50468 -1.1825025 -0.34034982 -5.3573249 2.1501671 -515.50468 0 428500 -515.50469 -515.50469 2.4251286 3.5969771 0.65058105 3.0278276 -515.50469 0 428600 -515.50469 -515.50469 -0.42959219 -0.29813237 -1.7867195 0.79607533 -515.50469 0 428700 -515.50469 -515.50469 0.021609011 -0.088902574 -0.055484404 0.20921401 -515.50469 0 428800 -515.50469 -515.50469 0.00012001752 0.00042476656 -0.00017033199 0.00010561798 -515.50469 0 428900 -515.50469 -515.50469 0.00057399677 0.00036292477 0.00067863984 0.0006804257 -515.50469 0 428931 -515.50469 -515.50469 5.5916242e-08 -5.6243944e-07 -3.5980662e-07 1.0899948e-06 -515.50469 0 Loop time of 0.829863 on 1 procs for 719 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.497831953 -515.504686541 -515.504686541 Force two-norm initial, final = 1.16993 1.66689e-08 Force max component initial, final = 1.10341 4.33976e-09 Final line search alpha, max atom move = 1 4.33976e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69471 | 0.69471 | 0.69471 | 0.0 | 83.71 Neigh | 0.045227 | 0.045227 | 0.045227 | 0.0 | 5.45 Comm | 0.023367 | 0.023367 | 0.023367 | 0.0 | 2.82 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.08 Other | | 0.06571 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 428931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428931 -515.6046 -515.6046 -567.64017 47.748256 -84.149419 -1666.5193 -515.6046 0 429000 -515.61293 -515.61293 22.056003 6.1748602 -0.16415203 60.157302 -515.61293 0 429100 -515.61318 -515.61318 0.54761613 -7.3119528 15.111441 -6.1566399 -515.61318 0 429200 -515.61319 -515.61319 -0.77887589 0.060033081 -1.9998217 -0.39683903 -515.61319 0 429300 -515.61319 -515.61319 -0.055681421 0.045437618 0.05289135 -0.26537323 -515.61319 0 429400 -515.61319 -515.61319 -0.047615328 -0.060015897 -0.068992527 -0.013837559 -515.61319 0 429500 -515.61319 -515.61319 -0.016287137 -0.045570763 -0.0098461524 0.0065555037 -515.61319 0 429600 -515.61319 -515.61319 -0.0086004168 -0.0019662602 -0.016434819 -0.0074001714 -515.61319 0 429608 -515.61319 -515.61319 -0.032260988 -0.011929671 -0.04130694 -0.043546352 -515.61319 0 Loop time of 0.834446 on 1 procs for 677 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.604603469 -515.613186028 -515.613186028 Force two-norm initial, final = 1.38014 4.86821e-05 Force max component initial, final = 1.31917 3.44742e-05 Final line search alpha, max atom move = 1 3.44742e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69373 | 0.69373 | 0.69373 | 0.0 | 83.14 Neigh | 0.047523 | 0.047523 | 0.047523 | 0.0 | 5.70 Comm | 0.023389 | 0.023389 | 0.023389 | 0.0 | 2.80 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.10 Other | | 0.06887 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 429608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429608 -515.71295 -515.71295 -538.34613 46.191733 -54.428856 -1606.8013 -515.71295 0 429700 -515.72071 -515.72071 -4.2389598 -8.4056974 -11.312549 7.0013671 -515.72071 0 429800 -515.72078 -515.72078 0.93503696 -0.62750192 1.8105341 1.6220787 -515.72078 0 429900 -515.72079 -515.72079 1.5169005 3.6698786 2.6541778 -1.7733549 -515.72079 0 430000 -515.72079 -515.72079 0.045867136 0.022426588 0.18369874 -0.068523921 -515.72079 0 430100 -515.72079 -515.72079 0.016376618 0.011688174 0.024480779 0.012960901 -515.72079 0 430200 -515.72079 -515.72079 0.0013047292 0.0010378784 0.0010126401 0.001863669 -515.72079 0 430300 -515.72079 -515.72079 1.7335197e-05 -1.3299598e-05 2.5503091e-05 3.98021e-05 -515.72079 0 430400 -515.72079 -515.72079 1.1839658e-08 8.5106039e-09 1.2340652e-08 1.4667719e-08 -515.72079 0 430411 -515.72079 -515.72079 -3.2545269e-08 -4.4004e-08 -3.7151668e-08 -1.6480139e-08 -515.72079 0 Loop time of 0.978449 on 1 procs for 803 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 = -515.712947766 -515.72078704 -515.72078704 Force two-norm initial, final = 1.32959 5.88711e-11 Force max component initial, final = 1.27134 3.47979e-11 Final line search alpha, max atom move = 1 3.47979e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.808 | 0.808 | 0.808 | 0.0 | 82.58 Neigh | 0.056184 | 0.056184 | 0.056184 | 0.0 | 5.74 Comm | 0.028243 | 0.028243 | 0.028243 | 0.0 | 2.89 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.10 Other | | 0.08487 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 87 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430411 -515.80987 -515.80987 -451.96751 24.387459 -11.270178 -1369.0198 -515.80987 0 430500 -515.81549 -515.81549 32.732901 -16.534955 2.0321748 112.70148 -515.81549 0 430600 -515.81557 -515.81557 -0.12879387 -12.510422 7.769527 4.3545132 -515.81557 0 430700 -515.81557 -515.81557 0.19929795 -0.060910592 -0.52165828 1.1804627 -515.81557 0 430800 -515.81557 -515.81557 -0.049304294 0.01753221 -0.16705485 0.0016097618 -515.81557 0 430825 -515.81557 -515.81557 -0.013481891 -0.0035281175 -0.021680982 -0.015236575 -515.81557 0 Loop time of 0.605944 on 1 procs for 414 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.809869485 -515.815573459 -515.815573459 Force two-norm initial, final = 1.1335 2.1188e-05 Force max component initial, final = 1.08278 1.71424e-05 Final line search alpha, max atom move = 1 1.71424e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50338 | 0.50338 | 0.50338 | 0.0 | 83.07 Neigh | 0.040644 | 0.040644 | 0.040644 | 0.0 | 6.71 Comm | 0.016031 | 0.016031 | 0.016031 | 0.0 | 2.65 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.09 Other | | 0.04525 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430825 -515.88207 -515.88207 -327.53808 -29.567568 45.111859 -998.15854 -515.88207 0 430900 -515.88503 -515.88503 -10.793237 -20.697881 -1.3235448 -10.358285 -515.88503 0 431000 -515.88505 -515.88505 1.0046093 0.59273198 1.0696689 1.3514269 -515.88505 0 431100 -515.88505 -515.88505 -1.0406422 -1.1897392 -0.54835667 -1.3838306 -515.88505 0 431200 -515.88505 -515.88505 -0.089559788 -0.046125489 -0.13460622 -0.087947654 -515.88505 0 431300 -515.88505 -515.88505 0.00015923581 0.00020005535 -0.00011950448 0.00039715657 -515.88505 0 431311 -515.88505 -515.88505 0.00035876387 0.0015742061 -0.0023285214 0.0018306069 -515.88505 0 Loop time of 0.6007 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.88206544 -515.885053413 -515.885053413 Force two-norm initial, final = 0.827741 3.1823e-06 Force max component initial, final = 0.78921 1.84063e-06 Final line search alpha, max atom move = 1 1.84063e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49378 | 0.49378 | 0.49378 | 0.0 | 82.20 Neigh | 0.034952 | 0.034952 | 0.034952 | 0.0 | 5.82 Comm | 0.018179 | 0.018179 | 0.018179 | 0.0 | 3.03 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.10 Other | | 0.0531 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431311 -515.91847 -515.91847 -169.44187 -104.83973 110.91567 -514.40154 -515.91847 0 431400 -515.91922 -515.91922 -28.392376 -17.110018 -40.69193 -27.375181 -515.91922 0 431500 -515.91923 -515.91923 0.32120541 0.3735525 -0.38332382 0.97338754 -515.91923 0 431600 -515.91923 -515.91923 0.45715328 0.48410824 0.68323734 0.20411427 -515.91923 0 431700 -515.91923 -515.91923 -0.13311509 -0.18893558 -0.059673669 -0.150736 -515.91923 0 431800 -515.91923 -515.91923 1.3163369e-06 1.1702209e-05 4.8846058e-06 -1.2637804e-05 -515.91923 0 431803 -515.91923 -515.91923 -7.2511088e-07 -1.3664566e-05 1.7645131e-05 -6.1558985e-06 -515.91923 0 Loop time of 0.730877 on 1 procs for 492 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.918472841 -515.919226825 -515.919226825 Force two-norm initial, final = 0.441923 4.21435e-08 Force max component initial, final = 0.406632 1.3946e-08 Final line search alpha, max atom move = 1 1.3946e-08 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58931 | 0.58931 | 0.58931 | 0.0 | 80.63 Neigh | 0.036688 | 0.036688 | 0.036688 | 0.0 | 5.02 Comm | 0.017558 | 0.017558 | 0.017558 | 0.0 | 2.40 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.08 Other | | 0.08661 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 431803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431803 -515.9143 -515.9143 -30.554238 -228.7196 135.04172 2.0151723 -515.9143 0 431900 -515.91431 -515.91431 0.0012152169 -0.0015596988 -0.0037903194 0.0089956689 -515.91431 0 431994 -515.91431 -515.91431 0.0027789859 0.0039432998 3.8172427e-05 0.0043554856 -515.91431 0 Loop time of 0.261871 on 1 procs for 191 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.914297891 -515.914314078 -515.914314078 Force two-norm initial, final = 0.210165 4.80714e-06 Force max component initial, final = 0.180782 3.44254e-06 Final line search alpha, max atom move = 1 3.44254e-06 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22563 | 0.22563 | 0.22563 | 0.0 | 86.16 Neigh | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.46 Comm | 0.0056825 | 0.0056825 | 0.0056825 | 0.0 | 2.17 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.08 Other | | 0.02912 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 431994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431994 -515.87387 -515.87387 106.23482 -310.95144 137.63923 492.01667 -515.87387 0 432000 -515.87443 -515.87443 4.6672137 14.824455 35.417645 -36.240459 -515.87443 0 432100 -515.87468 -515.87468 0.71382367 1.8821412 0.94620259 -0.68687279 -515.87468 0 432200 -515.87468 -515.87468 0.027268647 -0.042172302 -0.19621826 0.32019651 -515.87468 0 432300 -515.87468 -515.87468 0.0060887236 -0.032140835 0.04636641 0.0040405962 -515.87468 0 432400 -515.87468 -515.87468 0.00069232818 0.016442213 -0.012889443 -0.0014757862 -515.87468 0 432500 -515.87468 -515.87468 -4.6747289e-06 -4.276905e-06 -2.5758299e-06 -7.1714519e-06 -515.87468 0 432600 -515.87468 -515.87468 -3.835103e-08 -1.7846685e-08 -5.2508444e-08 -4.469796e-08 -515.87468 0 432601 -515.87468 -515.87468 2.3315814e-08 9.9688158e-08 1.9599756e-08 -4.9340472e-08 -515.87468 0 Loop time of 0.86467 on 1 procs for 607 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.873871558 -515.874681447 -515.874681447 Force two-norm initial, final = 0.491876 9.12721e-11 Force max component initial, final = 0.388888 7.88128e-11 Final line search alpha, max atom move = 1 7.88128e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75913 | 0.75913 | 0.75913 | 0.0 | 87.79 Neigh | 0.014651 | 0.014651 | 0.014651 | 0.0 | 1.69 Comm | 0.019357 | 0.019357 | 0.019357 | 0.0 | 2.24 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.08 Other | | 0.0707 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 432601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432601 -515.80669 -515.80669 248.85371 -328.80781 175.16309 900.20584 -515.80669 0 432700 -515.80916 -515.80916 -4.1367252 -2.2063087 -1.3013518 -8.9025149 -515.80916 0 432800 -515.80916 -515.80916 2.5318189 2.816035 1.8669768 2.912445 -515.80916 0 432900 -515.80916 -515.80916 0.068045904 -0.013245454 0.22894969 -0.011566528 -515.80916 0 433000 -515.80916 -515.80916 0.016493119 0.017290537 0.017807343 0.014381477 -515.80916 0 433100 -515.80916 -515.80916 4.7909744e-05 2.1428076e-05 1.0621663e-05 0.00011167949 -515.80916 0 433200 -515.80916 -515.80916 2.2088977e-06 1.8373637e-06 2.5387048e-06 2.2506245e-06 -515.80916 0 433261 -515.80916 -515.80916 -1.4544103e-07 -1.2510342e-07 -1.2824077e-07 -1.8297891e-07 -515.80916 0 Loop time of 0.976016 on 1 procs for 660 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.806690905 -515.809164923 -515.809164923 Force two-norm initial, final = 0.806672 2.04195e-10 Force max component initial, final = 0.711572 1.44619e-10 Final line search alpha, max atom move = 1 1.44619e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83077 | 0.83077 | 0.83077 | 0.0 | 85.12 Neigh | 0.043508 | 0.043508 | 0.043508 | 0.0 | 4.46 Comm | 0.02319 | 0.02319 | 0.02319 | 0.0 | 2.38 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.09 Other | | 0.07755 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 433261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433261 -515.72501 -515.72501 352.11433 -311.09029 200.32795 1167.1053 -515.72501 0 433300 -515.72878 -515.72878 -22.215171 -24.556179 19.376781 -61.466114 -515.72878 0 433400 -515.72897 -515.72897 -14.005658 -19.618936 -8.7540662 -13.643972 -515.72897 0 433500 -515.72898 -515.72898 0.68091593 -3.0225891 2.1293398 2.935997 -515.72898 0 433600 -515.72898 -515.72898 0.43313072 0.045690827 0.94729882 0.3064025 -515.72898 0 433700 -515.72898 -515.72898 0.075382799 -0.076676144 0.09424093 0.20858361 -515.72898 0 433800 -515.72898 -515.72898 0.00037307527 0.0038352268 0.00037726732 -0.0030932683 -515.72898 0 433900 -515.72898 -515.72898 -0.00018645036 0.00050095172 -0.0014860287 0.00042572592 -515.72898 0 434000 -515.72898 -515.72898 1.5944758e-06 -7.2126692e-06 -5.6420404e-06 1.7638137e-05 -515.72898 0 434088 -515.72898 -515.72898 -1.2137756e-07 -1.9264939e-07 -8.865182e-08 -8.2831477e-08 -515.72898 0 Loop time of 1.30244 on 1 procs for 827 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.725009834 -515.728979131 -515.728979131 Force two-norm initial, final = 1.01498 1.80905e-10 Force max component initial, final = 0.922696 1.52371e-10 Final line search alpha, max atom move = 1 1.52371e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1244 | 1.1244 | 1.1244 | 0.0 | 86.33 Neigh | 0.053621 | 0.053621 | 0.053621 | 0.0 | 4.12 Comm | 0.028488 | 0.028488 | 0.028488 | 0.0 | 2.19 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.08 Other | | 0.09479 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 434088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434088 -515.64021 -515.64021 412.11182 -258.04997 205.6544 1288.731 -515.64021 0 434100 -515.64398 -515.64398 221.63507 414.4961 42.697898 207.7112 -515.64398 0 434200 -515.64487 -515.64487 -38.881892 -65.679881 -25.553578 -25.412217 -515.64487 0 434300 -515.64489 -515.64489 -1.0235678 -4.3105687 2.2618551 -1.0219898 -515.64489 0 434400 -515.64489 -515.64489 -2.2061527 0.97177071 -5.3400924 -2.2501364 -515.64489 0 434500 -515.64489 -515.64489 0.009701318 0.71617367 -0.11891541 -0.5681543 -515.64489 0 434600 -515.64489 -515.64489 0.00042637605 -0.00091129352 -9.3599134e-05 0.0022840208 -515.64489 0 434629 -515.64489 -515.64489 -0.0011840075 0.0017217633 0.0022293205 -0.0075031062 -515.64489 0 Loop time of 0.657992 on 1 procs for 541 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 = -515.640205442 -515.644894453 -515.644894453 Force two-norm initial, final = 1.10279 6.40669e-06 Force max component initial, final = 1.01909 5.93261e-06 Final line search alpha, max atom move = 1 5.93261e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52749 | 0.52749 | 0.52749 | 0.0 | 80.17 Neigh | 0.053089 | 0.053089 | 0.053089 | 0.0 | 8.07 Comm | 0.02035 | 0.02035 | 0.02035 | 0.0 | 3.09 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.10 Other | | 0.05629 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 101 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434629 -515.56106 -515.56106 438.10422 -173.30562 197.5098 1290.1085 -515.56106 0 434700 -515.56557 -515.56557 32.762021 2.2476389 181.33553 -85.297103 -515.56557 0 434800 -515.56565 -515.56565 0.87009378 -7.817799 3.2424053 7.1856751 -515.56565 0 434900 -515.56565 -515.56565 0.0019072658 -0.00031758235 0.017075122 -0.011035742 -515.56565 0 435000 -515.56565 -515.56565 -0.00018329273 0.0010230255 -0.0016278315 5.4927741e-05 -515.56565 0 435100 -515.56565 -515.56565 -4.4430343e-07 -3.5943863e-07 -5.1560597e-07 -4.5786569e-07 -515.56565 0 435115 -515.56565 -515.56565 1.3945289e-08 3.944207e-08 -2.9723228e-08 3.2117024e-08 -515.56565 0 Loop time of 0.820071 on 1 procs for 486 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.561055708 -515.565647575 -515.565647575 Force two-norm initial, final = 1.09077 5.43638e-11 Force max component initial, final = 1.02046 3.1211e-11 Final line search alpha, max atom move = 1 3.1211e-11 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6665 | 0.6665 | 0.6665 | 0.0 | 81.27 Neigh | 0.049932 | 0.049932 | 0.049932 | 0.0 | 6.09 Comm | 0.039011 | 0.039011 | 0.039011 | 0.0 | 4.76 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.07 Other | | 0.06395 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 435115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435115 -515.49363 -515.49363 419.34044 -106.55332 173.39291 1191.1817 -515.49363 0 435200 -515.49743 -515.49743 3.2036404 4.4705345 3.1144071 2.0259796 -515.49743 0 435300 -515.49745 -515.49745 -0.76496421 -2.4489487 0.6994917 -0.5454356 -515.49745 0 435400 -515.49745 -515.49745 -0.068703437 -0.10231601 -0.13992339 0.036129091 -515.49745 0 435500 -515.49745 -515.49745 -0.067479032 -0.082812355 -0.060559147 -0.059065595 -515.49745 0 435543 -515.49745 -515.49745 -0.00013598905 0.00018698375 0.00032172175 -0.00091667265 -515.49745 0 Loop time of 0.512335 on 1 procs for 428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.493627141 -515.497448082 -515.497448082 Force two-norm initial, final = 0.999709 1.81903e-06 Force max component initial, final = 0.942497 7.25259e-07 Final line search alpha, max atom move = 1 7.25259e-07 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41879 | 0.41879 | 0.41879 | 0.0 | 81.74 Neigh | 0.032007 | 0.032007 | 0.032007 | 0.0 | 6.25 Comm | 0.015836 | 0.015836 | 0.015836 | 0.0 | 3.09 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.10 Other | | 0.04509 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 435543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435543 -515.43929 -515.43929 336.90152 -124.65992 127.48323 1007.8813 -515.43929 0 435600 -515.44186 -515.44186 16.300268 35.447217 59.871697 -46.41811 -515.44186 0 435700 -515.44196 -515.44196 -1.0191197 -6.734013 2.1462288 1.5304253 -515.44196 0 435800 -515.44196 -515.44196 0.076193477 2.8125513 -0.13277818 -2.4511927 -515.44196 0 435900 -515.44196 -515.44196 0.0038784907 -0.16860252 -0.17463596 0.35487394 -515.44196 0 436000 -515.44196 -515.44196 0.1498652 0.17360827 0.25513248 0.020854863 -515.44196 0 436100 -515.44196 -515.44196 0.00067337524 0.00040983479 0.0005158774 0.0010944135 -515.44196 0 436200 -515.44196 -515.44196 5.4425135e-06 3.333616e-05 -2.254245e-05 5.5338298e-06 -515.44196 0 436280 -515.44196 -515.44196 6.4440097e-09 -7.6483967e-07 5.8207549e-07 2.0209621e-07 -515.44196 0 Loop time of 0.948871 on 1 procs for 737 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.439289892 -515.44195918 -515.44195918 Force two-norm initial, final = 0.844412 9.63969e-10 Force max component initial, final = 0.797697 6.05524e-10 Final line search alpha, max atom move = 1 6.05524e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.789 | 0.789 | 0.789 | 0.0 | 83.15 Neigh | 0.052397 | 0.052397 | 0.052397 | 0.0 | 5.52 Comm | 0.02686 | 0.02686 | 0.02686 | 0.0 | 2.83 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.10 Other | | 0.07951 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 101 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 : 436280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436280 -515.39919 -515.39919 301.44611 -24.73095 101.98721 827.08207 -515.39919 0 436300 -515.40072 -515.40072 -14.324095 -18.423913 -37.587514 13.039144 -515.40072 0 436400 -515.40093 -515.40093 -10.043119 -35.870746 5.010301 0.73108901 -515.40093 0 436500 -515.40093 -515.40093 -0.48199856 -0.3432106 -1.6289716 0.52618658 -515.40093 0 436600 -515.40093 -515.40093 0.070041093 1.1877408 -0.50208005 -0.47553751 -515.40093 0 436700 -515.40093 -515.40093 0.091981801 0.091846149 0.097657389 0.086441865 -515.40093 0 436800 -515.40093 -515.40093 0.060867665 0.10317608 0.012022712 0.067404207 -515.40093 0 436900 -515.40093 -515.40093 0.00060615226 0.0016191993 -0.00015304104 0.00035229852 -515.40093 0 437000 -515.40093 -515.40093 2.9861063e-06 -6.8198419e-05 0.0001164409 -3.9284162e-05 -515.40093 0 437100 -515.40093 -515.40093 -2.7934107e-07 -2.2062338e-07 -2.3750102e-07 -3.798988e-07 -515.40093 0 437165 -515.40093 -515.40093 2.1100512e-07 3.5548492e-07 1.262742e-07 1.5125625e-07 -515.40093 0 Loop time of 1.12992 on 1 procs for 885 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.399189725 -515.400932945 -515.400932945 Force two-norm initial, final = 0.685882 3.24613e-10 Force max component initial, final = 0.654762 2.81488e-10 Final line search alpha, max atom move = 1 2.81488e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96442 | 0.96442 | 0.96442 | 0.0 | 85.35 Neigh | 0.037604 | 0.037604 | 0.037604 | 0.0 | 3.33 Comm | 0.030426 | 0.030426 | 0.030426 | 0.0 | 2.69 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.10 Other | | 0.09616 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 69 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437165 -515.37495 -515.37495 241.88112 50.345388 71.85658 603.44138 -515.37495 0 437200 -515.37579 -515.37579 -81.305496 -157.67022 -32.703114 -53.543154 -515.37579 0 437300 -515.37586 -515.37586 -0.028629377 -0.41580115 -0.47044187 0.80035489 -515.37586 0 437400 -515.37586 -515.37586 -0.27938598 -0.68475996 -0.48105769 0.32765971 -515.37586 0 437500 -515.37586 -515.37586 -0.16941217 -0.17572253 -0.19562537 -0.13688859 -515.37586 0 437600 -515.37586 -515.37586 0.038799743 0.29789438 -0.11272141 -0.068773735 -515.37586 0 437700 -515.37586 -515.37586 -0.00019154534 -0.00032742969 -0.00028101901 3.3812683e-05 -515.37586 0 437800 -515.37586 -515.37586 0.00055794166 0.00050577196 0.00063529988 0.00053275314 -515.37586 0 437886 -515.37586 -515.37586 -1.1453374e-05 -1.2615833e-05 -1.0116051e-05 -1.1628238e-05 -515.37586 0 Loop time of 0.873919 on 1 procs for 721 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.374946146 -515.375855526 -515.375855526 Force two-norm initial, final = 0.499553 1.66203e-08 Force max component initial, final = 0.477822 9.99123e-09 Final line search alpha, max atom move = 1 9.99123e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75196 | 0.75196 | 0.75196 | 0.0 | 86.04 Neigh | 0.02248 | 0.02248 | 0.02248 | 0.0 | 2.57 Comm | 0.023633 | 0.023633 | 0.023633 | 0.0 | 2.70 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.09 Other | | 0.07487 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 437886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437886 -515.36447 -515.36447 51.741629 -44.35183 12.983652 186.59307 -515.36447 0 437900 -515.36456 -515.36456 -22.913128 10.198201 -22.557164 -56.38042 -515.36456 0 438000 -515.36458 -515.36458 -1.937723 -2.3160494 -1.0445521 -2.4525675 -515.36458 0 438100 -515.36458 -515.36458 0.0088567376 0.036845695 -0.2587969 0.24852141 -515.36458 0 438182 -515.36458 -515.36458 -0.039599191 -0.15238608 0.041291235 -0.0077027277 -515.36458 0 Loop time of 0.392333 on 1 procs for 296 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.364468817 -515.364579701 -515.364579701 Force two-norm initial, final = 0.159847 0.000131909 Force max component initial, final = 0.147776 0.000120692 Final line search alpha, max atom move = 1 0.000120692 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3355 | 0.3355 | 0.3355 | 0.0 | 85.51 Neigh | 0.015011 | 0.015011 | 0.015011 | 0.0 | 3.83 Comm | 0.010267 | 0.010267 | 0.010267 | 0.0 | 2.62 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.09 Other | | 0.03113 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 438182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438182 -515.36599 -515.36599 -14.708988 16.101365 -15.945445 -44.282883 -515.36599 0 438200 -515.36599 -515.36599 -2.1903369 -1.2037734 -2.3357305 -3.0315067 -515.36599 0 438300 -515.36599 -515.36599 -0.71493663 0.52220472 -1.0397652 -1.6272494 -515.36599 0 438350 -515.36599 -515.36599 -0.03452301 0.032823189 -0.10657597 -0.029816246 -515.36599 0 Loop time of 0.201201 on 1 procs for 168 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 = -515.365986298 -515.365991106 -515.365991106 Force two-norm initial, final = 0.0404326 0.000121818 Force max component initial, final = 0.0350722 8.4408e-05 Final line search alpha, max atom move = 1 8.4408e-05 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17151 | 0.17151 | 0.17151 | 0.0 | 85.24 Neigh | 0.0051501 | 0.0051501 | 0.0051501 | 0.0 | 2.56 Comm | 0.0056617 | 0.0056617 | 0.0056617 | 0.0 | 2.81 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.11 Other | | 0.01861 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438350 -515.37989 -515.37989 -72.921462 69.295661 -39.399667 -248.66038 -515.37989 0 438400 -515.38009 -515.38009 19.915593 18.622627 13.101052 28.023101 -515.38009 0 438500 -515.38009 -515.38009 0.34537829 0.63034072 -0.3281196 0.73391377 -515.38009 0 438600 -515.38009 -515.38009 0.0024173357 0.3370625 -0.16287376 -0.16693673 -515.38009 0 438700 -515.38009 -515.38009 -0.0059395074 0.045808891 -0.03280478 -0.030822633 -515.38009 0 438704 -515.38009 -515.38009 3.3307803e-05 -6.3425515e-05 -0.00017453055 0.00033787948 -515.38009 0 Loop time of 0.433386 on 1 procs for 354 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.379891111 -515.380093472 -515.380093472 Force two-norm initial, final = 0.21666 1.50876e-05 Force max component initial, final = 0.196937 4.15265e-06 Final line search alpha, max atom move = 1 4.15265e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36284 | 0.36284 | 0.36284 | 0.0 | 83.72 Neigh | 0.018927 | 0.018927 | 0.018927 | 0.0 | 4.37 Comm | 0.012542 | 0.012542 | 0.012542 | 0.0 | 2.89 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.11 Other | | 0.03852 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438704 -515.40766 -515.40766 -197.00353 -35.591558 -66.709772 -488.70925 -515.40766 0 438800 -515.40846 -515.40846 1.8356629 1.0452725 8.2979308 -3.8362145 -515.40846 0 438900 -515.40846 -515.40846 -2.7008782 -2.129393 -3.5567848 -2.4164568 -515.40846 0 439000 -515.40846 -515.40846 0.089870739 0.052830317 0.10744188 0.10934002 -515.40846 0 439100 -515.40846 -515.40846 0.0024477177 0.0015566514 0.0028766496 0.002909852 -515.40846 0 439200 -515.40846 -515.40846 -7.5608452e-07 2.0889152e-07 -1.9420727e-06 -5.3507239e-07 -515.40846 0 439299 -515.40846 -515.40846 6.6434814e-09 8.4741774e-09 8.1422713e-09 3.3139955e-09 -515.40846 0 Loop time of 0.894842 on 1 procs for 595 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.40765571 -515.40846119 -515.40846119 Force two-norm initial, final = 0.412481 1.10083e-11 Force max component initial, final = 0.38703 6.71012e-12 Final line search alpha, max atom move = 1 6.71012e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76146 | 0.76146 | 0.76146 | 0.0 | 85.09 Neigh | 0.041049 | 0.041049 | 0.041049 | 0.0 | 4.59 Comm | 0.020764 | 0.020764 | 0.020764 | 0.0 | 2.32 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.09 Other | | 0.07066 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 439299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439299 -515.45002 -515.45002 -225.66269 63.733275 -86.155127 -654.56621 -515.45002 0 439300 -515.45008 -515.45008 140.52279 218.37267 163.025 40.170703 -515.45008 0 439400 -515.4515 -515.4515 13.472313 20.761732 -4.641564 24.296771 -515.4515 0 439500 -515.45151 -515.45151 -0.81446833 -1.2231995 -0.17201984 -1.0481856 -515.45151 0 439600 -515.45151 -515.45151 -0.62351044 -0.38411056 -1.8883832 0.40196246 -515.45151 0 439700 -515.45151 -515.45151 0.14408616 0.22367902 0.076300432 0.13227903 -515.45151 0 439800 -515.45151 -515.45151 0.0013344084 0.0026331618 0.001451393 -8.1329751e-05 -515.45151 0 439836 -515.45151 -515.45151 2.7328081e-05 0.00010998994 4.8765625e-05 -7.6771321e-05 -515.45151 0 Loop time of 0.801579 on 1 procs for 537 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.450019245 -515.451511028 -515.451511028 Force two-norm initial, final = 0.554046 1.15804e-07 Force max component initial, final = 0.5183 8.70737e-08 Final line search alpha, max atom move = 1 8.70737e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65258 | 0.65258 | 0.65258 | 0.0 | 81.41 Neigh | 0.04808 | 0.04808 | 0.04808 | 0.0 | 6.00 Comm | 0.020267 | 0.020267 | 0.020267 | 0.0 | 2.53 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.09 Other | | 0.07981 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439836 -515.50517 -515.50517 -249.84155 150.63036 -104.59671 -795.55829 -515.50517 0 439900 -515.50738 -515.50738 -10.648739 -18.309916 -9.3974529 -4.238848 -515.50738 0 440000 -515.50745 -515.50745 -1.0892731 0.54279737 -4.7254735 0.91485679 -515.50745 0 440100 -515.50745 -515.50745 0.33779467 0.35744694 0.6364386 0.019498464 -515.50745 0 440200 -515.50745 -515.50745 0.0049785354 -0.088699629 0.075615907 0.028019328 -515.50745 0 440300 -515.50745 -515.50745 -0.00042273988 -0.00072161514 -0.0018472172 0.0013006127 -515.50745 0 440400 -515.50745 -515.50745 -2.3101703e-07 -2.0546826e-07 -3.3338382e-07 -1.5419902e-07 -515.50745 0 440500 -515.50745 -515.50745 -1.4687909e-08 1.2746755e-08 -2.7175884e-08 -2.9634599e-08 -515.50745 0 440545 -515.50745 -515.50745 4.4755376e-09 9.4018776e-09 -1.0984604e-11 4.0357199e-09 -515.50745 0 Loop time of 0.863767 on 1 procs for 709 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 = -515.505174425 -515.507446259 -515.507446259 Force two-norm initial, final = 0.682032 1.24438e-11 Force max component initial, final = 0.629825 7.44114e-12 Final line search alpha, max atom move = 1 7.44114e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71553 | 0.71553 | 0.71553 | 0.0 | 82.84 Neigh | 0.044553 | 0.044553 | 0.044553 | 0.0 | 5.16 Comm | 0.025788 | 0.025788 | 0.025788 | 0.0 | 2.99 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.10 Other | | 0.07689 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 84 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440545 -515.57164 -515.57164 -329.52623 97.280315 -146.61508 -939.24392 -515.57164 0 440600 -515.57481 -515.57481 -78.556204 43.440276 -63.923619 -215.18527 -515.57481 0 440700 -515.5749 -515.5749 2.0795374 12.873925 -4.8998617 -1.7354512 -515.5749 0 440800 -515.5749 -515.5749 0.64411808 1.1788379 -0.25660052 1.0101168 -515.5749 0 440900 -515.5749 -515.5749 0.17593621 0.082550723 0.19284719 0.25241071 -515.5749 0 441000 -515.5749 -515.5749 -0.26032162 -0.24083216 -0.41747166 -0.12266105 -515.5749 0 441100 -515.5749 -515.5749 -0.011907845 -0.011587959 -0.020014907 -0.0041206693 -515.5749 0 441121 -515.5749 -515.5749 0.0093958153 -0.0058335228 0.015830974 0.018189995 -515.5749 0 Loop time of 0.732102 on 1 procs for 576 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.571635953 -515.574896362 -515.574896362 Force two-norm initial, final = 0.799981 2.05358e-05 Force max component initial, final = 0.743422 1.43982e-05 Final line search alpha, max atom move = 1 1.43982e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58693 | 0.58693 | 0.58693 | 0.0 | 80.17 Neigh | 0.062127 | 0.062127 | 0.062127 | 0.0 | 8.49 Comm | 0.020824 | 0.020824 | 0.020824 | 0.0 | 2.84 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.09 Other | | 0.06142 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441121 -515.64755 -515.64755 -318.82128 181.81567 -156.41736 -981.86215 -515.64755 0 441200 -515.65118 -515.65118 3.4547321 35.405201 -25.31291 0.27190522 -515.65118 0 441300 -515.65124 -515.65124 -0.35706228 2.6209073 -5.2317517 1.5396575 -515.65124 0 441400 -515.65124 -515.65124 2.0095843 5.1357008 1.9774112 -1.084359 -515.65124 0 441500 -515.65124 -515.65124 0.86240696 2.8084884 -0.20499396 -0.016273558 -515.65124 0 441600 -515.65124 -515.65124 -0.018529608 -0.052083497 -0.0081336276 0.0046283017 -515.65124 0 441700 -515.65124 -515.65124 -0.016757816 -0.020222616 -0.018384782 -0.011666048 -515.65124 0 441729 -515.65124 -515.65124 0.041325176 0.012206443 0.094435936 0.017333148 -515.65124 0 Loop time of 0.791482 on 1 procs for 608 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.647552993 -515.65124456 -515.65124456 Force two-norm initial, final = 0.846907 7.78154e-05 Force max component initial, final = 0.776946 7.47107e-05 Final line search alpha, max atom move = 1 7.47107e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64033 | 0.64033 | 0.64033 | 0.0 | 80.90 Neigh | 0.053979 | 0.053979 | 0.053979 | 0.0 | 6.82 Comm | 0.023576 | 0.023576 | 0.023576 | 0.0 | 2.98 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.10 Other | | 0.07272 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 441729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441729 -515.72628 -515.72628 -278.36806 259.72247 -156.43435 -938.39232 -515.72628 0 441800 -515.72972 -515.72972 -17.153927 15.981727 -47.198177 -20.245329 -515.72972 0 441900 -515.72984 -515.72984 0.39201537 -13.670715 11.324458 3.5223037 -515.72984 0 442000 -515.72984 -515.72984 -0.5731907 -0.63049964 0.12872048 -1.217793 -515.72984 0 442100 -515.72984 -515.72984 0.021186608 -0.15598955 0.26799767 -0.048448293 -515.72984 0 442147 -515.72984 -515.72984 -0.032658812 -0.10794983 0.08050159 -0.070528196 -515.72984 0 Loop time of 0.552739 on 1 procs for 418 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 = -515.7262836 -515.729841666 -515.729841666 Force two-norm initial, final = 0.827125 0.000125934 Force max component initial, final = 0.742354 8.5364e-05 Final line search alpha, max atom move = 1 8.5364e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44277 | 0.44277 | 0.44277 | 0.0 | 80.10 Neigh | 0.045986 | 0.045986 | 0.045986 | 0.0 | 8.32 Comm | 0.016893 | 0.016893 | 0.016893 | 0.0 | 3.06 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.09 Other | | 0.04648 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 86 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442147 -515.8004 -515.8004 -289.98217 264.34384 -151.8062 -982.48414 -515.8004 0 442200 -515.8037 -515.8037 18.945868 23.385036 25.429694 8.0228754 -515.8037 0 442300 -515.80386 -515.80386 0.92946004 6.1955302 -1.9521472 -1.4550029 -515.80386 0 442400 -515.80386 -515.80386 -0.38262784 -2.0385963 1.1454262 -0.2547134 -515.80386 0 442500 -515.80386 -515.80386 0.60079981 0.031378213 -3.2212604 4.9922816 -515.80386 0 442600 -515.80386 -515.80386 -0.076275323 -0.30221816 -0.19440969 0.26780188 -515.80386 0 442700 -515.80386 -515.80386 0.008318998 0.00095498096 -0.020622812 0.044624825 -515.80386 0 442752 -515.80386 -515.80386 0.013100014 0.013466992 -0.0075203495 0.033353399 -515.80386 0 Loop time of 0.947506 on 1 procs for 605 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.800399421 -515.803858007 -515.803858007 Force two-norm initial, final = 0.852897 6.70906e-05 Force max component initial, final = 0.777048 2.63824e-05 Final line search alpha, max atom move = 1 2.63824e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78873 | 0.78873 | 0.78873 | 0.0 | 83.24 Neigh | 0.049665 | 0.049665 | 0.049665 | 0.0 | 5.24 Comm | 0.022542 | 0.022542 | 0.022542 | 0.0 | 2.38 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.08 Other | | 0.08571 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 442752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442752 -515.8616 -515.8616 -211.86074 282.25971 -140.97097 -776.87095 -515.8616 0 442800 -515.86343 -515.86343 -25.873334 -76.693102 58.447787 -59.374687 -515.86343 0 442900 -515.86356 -515.86356 -3.7474546 8.3485863 -11.226152 -8.3647982 -515.86356 0 443000 -515.86356 -515.86356 0.1659929 -2.5370474 0.74949002 2.2855361 -515.86356 0 443100 -515.86356 -515.86356 1.6164885 3.2491309 1.1734432 0.42689134 -515.86356 0 443200 -515.86356 -515.86356 -0.076283642 -0.32856205 0.19122782 -0.091516696 -515.86356 0 443288 -515.86356 -515.86356 -0.051534352 -0.15050577 0.054696431 -0.058793715 -515.86356 0 Loop time of 0.814825 on 1 procs for 536 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.861597104 -515.863564095 -515.863564095 Force two-norm initial, final = 0.691646 0.000157407 Force max component initial, final = 0.614274 0.000118964 Final line search alpha, max atom move = 1 0.000118964 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66929 | 0.66929 | 0.66929 | 0.0 | 82.14 Neigh | 0.050162 | 0.050162 | 0.050162 | 0.0 | 6.16 Comm | 0.035619 | 0.035619 | 0.035619 | 0.0 | 4.37 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.08 Other | | 0.05899 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443288 -515.89656 -515.89656 -121.94186 246.43217 -126.65621 -485.60154 -515.89656 0 443300 -515.89702 -515.89702 33.003937 30.758213 54.526955 13.726642 -515.89702 0 443400 -515.89719 -515.89719 12.358976 23.609403 -6.0356515 19.503178 -515.89719 0 443500 -515.8972 -515.8972 0.204664 3.50772 -1.5116222 -1.3821058 -515.8972 0 443600 -515.8972 -515.8972 0.35735963 0.75682898 0.26068122 0.054568687 -515.8972 0 443700 -515.8972 -515.8972 -0.031620861 -0.045444337 -0.048737011 -0.00068123562 -515.8972 0 443800 -515.8972 -515.8972 0.00018138123 0.00022430474 0.00018047955 0.0001393594 -515.8972 0 443900 -515.8972 -515.8972 -2.0379797e-07 -1.3752224e-06 2.5355014e-07 5.1027831e-07 -515.8972 0 443923 -515.8972 -515.8972 1.0376026e-06 2.0714794e-06 1.3278741e-06 -2.8654558e-07 -515.8972 0 Loop time of 0.778312 on 1 procs for 635 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 = -515.896563934 -515.897197166 -515.897197166 Force two-norm initial, final = 0.454255 2.03268e-09 Force max component initial, final = 0.383905 1.63727e-09 Final line search alpha, max atom move = 1 1.63727e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6467 | 0.6467 | 0.6467 | 0.0 | 83.09 Neigh | 0.037981 | 0.037981 | 0.037981 | 0.0 | 4.88 Comm | 0.022783 | 0.022783 | 0.022783 | 0.0 | 2.93 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.10 Other | | 0.06993 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443923 -515.89588 -515.89588 5.2737052 147.38087 -131.12372 -0.43603052 -515.89588 0 444000 -515.8959 -515.8959 -0.012570188 -0.023518407 -0.018202879 0.0040107227 -515.8959 0 444100 -515.8959 -515.8959 0.00056961978 0.00041497642 0.0007482244 0.00054565851 -515.8959 0 444200 -515.8959 -515.8959 -2.1352452e-06 3.5142321e-06 -5.7496166e-06 -4.170351e-06 -515.8959 0 444212 -515.8959 -515.8959 -1.1407736e-06 -2.8044681e-06 -2.0766998e-07 -4.1018262e-07 -515.8959 0 Loop time of 0.31934 on 1 procs for 289 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.895880569 -515.89589786 -515.89589786 Force two-norm initial, final = 0.157178 3.34877e-09 Force max component initial, final = 0.116506 2.21681e-09 Final line search alpha, max atom move = 1 2.21681e-09 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27935 | 0.27935 | 0.27935 | 0.0 | 87.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088947 | 0.0088947 | 0.0088947 | 0.0 | 2.79 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.10 Other | | 0.03073 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 444212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444212 -515.85549 -515.85549 168.33276 53.146119 -88.491668 540.34382 -515.85549 0 444300 -515.85651 -515.85651 -0.10585015 -8.0003723 0.27261176 7.4102101 -515.85651 0 444400 -515.85652 -515.85652 -0.39672937 -0.73510702 -0.24488199 -0.21019912 -515.85652 0 444500 -515.85652 -515.85652 -0.0044887496 -0.12285049 0.087496493 0.021887752 -515.85652 0 444588 -515.85652 -515.85652 -5.5034835e-05 -0.00025745645 -0.00018668316 0.00027903511 -515.85652 0 Loop time of 0.449912 on 1 procs for 376 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 = -515.855488976 -515.856519296 -515.856519296 Force two-norm initial, final = 0.462584 2.0929e-06 Force max component initial, final = 0.427148 5.67127e-07 Final line search alpha, max atom move = 1 5.67127e-07 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37074 | 0.37074 | 0.37074 | 0.0 | 82.40 Neigh | 0.02478 | 0.02478 | 0.02478 | 0.0 | 5.51 Comm | 0.013589 | 0.013589 | 0.013589 | 0.0 | 3.02 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.12 Other | | 0.0402 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444588 -515.78069 -515.78069 331.93904 -25.118904 -24.503999 1045.44 -515.78069 0 444600 -515.78351 -515.78351 -52.896613 173.00759 -411.61872 79.921292 -515.78351 0 444700 -515.78413 -515.78413 -11.545767 -8.9026775 -12.630056 -13.104569 -515.78413 0 444800 -515.78413 -515.78413 -2.4856652 -2.5729979 -2.2658249 -2.6181728 -515.78413 0 444900 -515.78414 -515.78414 -1.0336015 -0.38193366 0.23877529 -2.9576461 -515.78414 0 445000 -515.78414 -515.78414 0.0092258821 0.069943124 0.10143776 -0.14370323 -515.78414 0 445045 -515.78414 -515.78414 -0.00095018835 0.0069565913 -0.013009335 0.0032021789 -515.78414 0 Loop time of 0.973778 on 1 procs for 457 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.780685622 -515.784135369 -515.784135369 Force two-norm initial, final = 0.875183 1.39757e-05 Force max component initial, final = 0.826523 1.02874e-05 Final line search alpha, max atom move = 1 1.02874e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83248 | 0.83248 | 0.83248 | 0.0 | 85.49 Neigh | 0.046149 | 0.046149 | 0.046149 | 0.0 | 4.74 Comm | 0.033352 | 0.033352 | 0.033352 | 0.0 | 3.43 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.06 Other | | 0.06115 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 89 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445045 -515.68286 -515.68286 435.65005 -95.934761 23.168521 1379.7164 -515.68286 0 445100 -515.68876 -515.68876 53.24502 99.230066 8.9858714 51.519122 -515.68876 0 445200 -515.68893 -515.68893 -1.7768169 -0.14944794 -5.7504678 0.56946508 -515.68893 0 445300 -515.68893 -515.68893 0.11835089 0.087347109 0.14368466 0.12402089 -515.68893 0 445400 -515.68893 -515.68893 0.034609493 0.033862876 0.035859262 0.034106342 -515.68893 0 445500 -515.68893 -515.68893 1.2441553e-06 1.6200433e-05 2.1364777e-06 -1.4604445e-05 -515.68893 0 445600 -515.68893 -515.68893 -1.1923043e-08 -1.1941632e-08 -1.8396408e-08 -5.4310882e-09 -515.68893 0 445627 -515.68893 -515.68893 -1.5683616e-08 -1.9055692e-08 -2.1749143e-08 -6.2460124e-09 -515.68893 0 Loop time of 0.741761 on 1 procs for 582 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.682858613 -515.688933242 -515.688933242 Force two-norm initial, final = 1.15743 2.50124e-11 Force max component initial, final = 1.09104 1.72034e-11 Final line search alpha, max atom move = 1 1.72034e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63205 | 0.63205 | 0.63205 | 0.0 | 85.21 Neigh | 0.0371 | 0.0371 | 0.0371 | 0.0 | 5.00 Comm | 0.02181 | 0.02181 | 0.02181 | 0.0 | 2.94 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.08 Other | | 0.05006 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 445627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445627 -515.5748 -515.5748 501.24648 -133.7345 61.139523 1576.3344 -515.5748 0 445700 -515.58247 -515.58247 -61.077304 -46.534276 -68.209602 -68.488033 -515.58247 0 445800 -515.58263 -515.58263 0.22333253 1.0701444 1.1403948 -1.5405416 -515.58263 0 445900 -515.58263 -515.58263 1.3344177 2.8139832 0.77629573 0.41297421 -515.58263 0 446000 -515.58263 -515.58263 0.23196803 0.0019329293 0.066844335 0.62712681 -515.58263 0 446100 -515.58263 -515.58263 0.00023869234 0.00065807299 -0.00057955125 0.00063755527 -515.58263 0 446191 -515.58263 -515.58263 6.4854308e-07 6.5617106e-07 3.0804766e-07 9.8141053e-07 -515.58263 0 Loop time of 0.589669 on 1 procs for 564 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 = -515.574798786 -515.582634723 -515.582634723 Force two-norm initial, final = 1.32382 1.42333e-09 Force max component initial, final = 1.2469 7.76204e-10 Final line search alpha, max atom move = 1 7.76204e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48797 | 0.48797 | 0.48797 | 0.0 | 82.75 Neigh | 0.033583 | 0.033583 | 0.033583 | 0.0 | 5.70 Comm | 0.017731 | 0.017731 | 0.017731 | 0.0 | 3.01 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.10 Other | | 0.04969 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 446191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446191 -515.46731 -515.46731 535.76498 -132.99192 89.812204 1650.4747 -515.46731 0 446200 -515.4739 -515.4739 -227.19119 -366.74361 50.089394 -364.91936 -515.4739 0 446300 -515.47573 -515.47573 -10.781563 -7.7850498 -22.481541 -2.078099 -515.47573 0 446400 -515.47574 -515.47574 -1.4601569 -2.5937896 1.3455135 -3.1321946 -515.47574 0 446500 -515.47574 -515.47574 4.1212385 2.9051684 4.7272103 4.7313369 -515.47574 0 446600 -515.47574 -515.47574 0.2081633 0.25199794 0.25441352 0.11807843 -515.47574 0 446700 -515.47574 -515.47574 0.0031699654 0.0094777009 -0.0017410378 0.0017732333 -515.47574 0 446800 -515.47574 -515.47574 0.0088639985 0.010023017 0.0063484234 0.010220555 -515.47574 0 446853 -515.47574 -515.47574 -0.0013358871 -0.00076746748 -0.0012815736 -0.0019586202 -515.47574 0 Loop time of 0.691662 on 1 procs for 662 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.467307932 -515.475742947 -515.475742947 Force two-norm initial, final = 1.38462 2.66141e-06 Force max component initial, final = 1.30602 1.54969e-06 Final line search alpha, max atom move = 1 1.54969e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58482 | 0.58482 | 0.58482 | 0.0 | 84.55 Neigh | 0.032644 | 0.032644 | 0.032644 | 0.0 | 4.72 Comm | 0.019137 | 0.019137 | 0.019137 | 0.0 | 2.77 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.09 Other | | 0.05428 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 446853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446853 -515.43389 -515.43389 238.4811 62.354561 -55.778346 708.8671 -515.43389 0 446900 -515.43526 -515.43526 -19.290666 -35.104802 -2.7308546 -20.036343 -515.43526 0 447000 -515.43534 -515.43534 0.56636961 -3.7629638 9.5554473 -4.0933747 -515.43534 0 447100 -515.43534 -515.43534 -0.070844927 -0.087285244 -0.14232555 0.017076017 -515.43534 0 447200 -515.43534 -515.43534 -0.051520563 -0.042952126 -0.031972231 -0.079637333 -515.43534 0 447300 -515.43534 -515.43534 -0.00072176948 -0.0019304609 -6.6170984e-05 -0.00016867656 -515.43534 0 447390 -515.43534 -515.43534 -8.716846e-06 -7.9583079e-06 -8.5868388e-06 -9.6053912e-06 -515.43534 0 Loop time of 0.541381 on 1 procs for 537 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 = -515.433889691 -515.435342239 -515.435342239 Force two-norm initial, final = 0.590092 1.36084e-08 Force max component initial, final = 0.561158 7.60357e-09 Final line search alpha, max atom move = 1 7.60357e-09 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4451 | 0.4451 | 0.4451 | 0.0 | 82.22 Neigh | 0.032623 | 0.032623 | 0.032623 | 0.0 | 6.03 Comm | 0.020091 | 0.020091 | 0.020091 | 0.0 | 3.71 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.09 Other | | 0.04296 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 447390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447390 -515.32801 -515.32801 532.63837 -73.160264 80.671057 1590.4043 -515.32801 0 447400 -515.33422 -515.33422 47.801566 -36.249319 157.83054 21.82348 -515.33422 0 447500 -515.33572 -515.33572 -1.9140064 -11.374664 -12.368642 18.001286 -515.33572 0 447600 -515.33574 -515.33574 -1.4367396 -0.16637622 -1.5371866 -2.6066559 -515.33574 0 447700 -515.33574 -515.33574 -0.680157 -0.81256743 -1.3508792 0.12297558 -515.33574 0 447800 -515.33574 -515.33574 -0.31845533 -0.47094711 -0.31189608 -0.17252281 -515.33574 0 447900 -515.33574 -515.33574 -0.14443957 -0.38903802 0.20224587 -0.24652656 -515.33574 0 447938 -515.33574 -515.33574 -0.031349088 -0.019692528 -0.0604469 -0.013907835 -515.33574 0 Loop time of 0.543388 on 1 procs for 548 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 = -515.328007208 -515.335736352 -515.335736352 Force two-norm initial, final = 1.33315 7.79068e-05 Force max component initial, final = 1.25925 4.78785e-05 Final line search alpha, max atom move = 1 4.78785e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44513 | 0.44513 | 0.44513 | 0.0 | 81.92 Neigh | 0.038444 | 0.038444 | 0.038444 | 0.0 | 7.07 Comm | 0.016215 | 0.016215 | 0.016215 | 0.0 | 2.98 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.10 Other | | 0.04296 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 447938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447938 -515.24094 -515.24094 422.81199 -168.41542 45.451299 1391.4001 -515.24094 0 448000 -515.24681 -515.24681 -10.611801 -8.2959967 -2.0255595 -21.513848 -515.24681 0 448100 -515.24688 -515.24688 0.4709233 2.6882296 -2.7085312 1.4330716 -515.24688 0 448200 -515.24688 -515.24688 0.010180981 -0.79968086 0.21398113 0.61624268 -515.24688 0 448300 -515.24688 -515.24688 0.015076286 0.013853538 -0.021595529 0.05297085 -515.24688 0 448400 -515.24688 -515.24688 -0.10560982 -0.29610321 0.14543947 -0.16616572 -515.24688 0 448500 -515.24688 -515.24688 -0.10143894 -0.092330361 -0.057067104 -0.15491936 -515.24688 0 448543 -515.24688 -515.24688 0.01358247 0.016647474 0.016211094 0.0078888415 -515.24688 0 Loop time of 0.597642 on 1 procs for 605 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.240938936 -515.246878042 -515.246878042 Force two-norm initial, final = 1.17219 2.49135e-05 Force max component initial, final = 1.10212 1.31921e-05 Final line search alpha, max atom move = 1 1.31921e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49847 | 0.49847 | 0.49847 | 0.0 | 83.41 Neigh | 0.032244 | 0.032244 | 0.032244 | 0.0 | 5.40 Comm | 0.017503 | 0.017503 | 0.017503 | 0.0 | 2.93 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.10 Other | | 0.04872 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448543 -515.16559 -515.16559 350.96489 -151.57248 7.8146236 1196.6525 -515.16559 0 448600 -515.16991 -515.16991 -29.11773 -8.9807676 -16.492177 -61.880247 -515.16991 0 448700 -515.17 -515.17 -0.15073954 -3.6761737 1.9189699 1.3049851 -515.17 0 448800 -515.17 -515.17 0.98229506 -1.6983318 3.0340078 1.6112092 -515.17 0 448900 -515.17 -515.17 -1.0383231 -5.1538576 0.37367459 1.6652136 -515.17 0 449000 -515.17 -515.17 0.0001916971 0.023359732 0.019930095 -0.042714736 -515.17 0 449026 -515.17 -515.17 0.06624555 0.018582738 0.082435694 0.097718217 -515.17 0 Loop time of 0.469138 on 1 procs for 483 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.16558904 -515.169997632 -515.169997632 Force two-norm initial, final = 1.00767 0.000102704 Force max component initial, final = 0.948176 7.74226e-05 Final line search alpha, max atom move = 1 7.74226e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38553 | 0.38553 | 0.38553 | 0.0 | 82.18 Neigh | 0.0317 | 0.0317 | 0.0317 | 0.0 | 6.76 Comm | 0.014045 | 0.014045 | 0.014045 | 0.0 | 2.99 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.10 Other | | 0.0373 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449026 -515.10422 -515.10422 282.43454 -110.84593 -22.609212 980.75876 -515.10422 0 449100 -515.10715 -515.10715 16.433413 47.136031 -19.527743 21.691951 -515.10715 0 449200 -515.10719 -515.10719 0.58525986 -0.51566636 -0.13507044 2.4065164 -515.10719 0 449300 -515.10719 -515.10719 0.32459358 -0.98867317 0.76627775 1.1961762 -515.10719 0 449400 -515.10719 -515.10719 0.20886913 -0.43239355 0.56599603 0.49300492 -515.10719 0 449500 -515.10719 -515.10719 0.0066932004 0.032872761 0.043482467 -0.056275627 -515.10719 0 449600 -515.10719 -515.10719 6.0650634e-05 8.5217843e-05 0.00035998266 -0.0002632486 -515.10719 0 449671 -515.10719 -515.10719 -9.5900068e-07 -5.0254693e-07 -9.787609e-07 -1.3956942e-06 -515.10719 0 Loop time of 0.662935 on 1 procs for 645 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 = -515.104215449 -515.107189192 -515.107189192 Force two-norm initial, final = 0.824525 1.06208e-08 Force max component initial, final = 0.777337 2.55776e-09 Final line search alpha, max atom move = 1 2.55776e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55985 | 0.55985 | 0.55985 | 0.0 | 84.45 Neigh | 0.026689 | 0.026689 | 0.026689 | 0.0 | 4.03 Comm | 0.019061 | 0.019061 | 0.019061 | 0.0 | 2.88 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.11 Other | | 0.0565 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 449671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449671 -515.05758 -515.05758 240.15074 -33.958495 -17.314302 771.72502 -515.05758 0 449700 -515.05928 -515.05928 1.8953253 -21.390516 -24.747973 51.824466 -515.05928 0 449800 -515.05944 -515.05944 0.60741901 0.58438473 0.56482602 0.67304628 -515.05944 0 449900 -515.05944 -515.05944 -0.31486123 -0.44031509 -0.43133942 -0.072929198 -515.05944 0 450000 -515.05944 -515.05944 -0.041355411 -0.05694922 0.016816745 -0.08393376 -515.05944 0 450100 -515.05944 -515.05944 -0.02780653 -0.039908128 0.09404535 -0.13755681 -515.05944 0 450158 -515.05944 -515.05944 -0.011658398 -0.017246987 0.0037231873 -0.021451394 -515.05944 0 Loop time of 0.567612 on 1 procs for 487 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.057583004 -515.059436318 -515.059436318 Force two-norm initial, final = 0.645396 2.50792e-05 Force max component initial, final = 0.611807 1.70058e-05 Final line search alpha, max atom move = 1 1.70058e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48624 | 0.48624 | 0.48624 | 0.0 | 85.66 Neigh | 0.023658 | 0.023658 | 0.023658 | 0.0 | 4.17 Comm | 0.014611 | 0.014611 | 0.014611 | 0.0 | 2.57 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.09 Other | | 0.04247 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 450158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450158 -515.02633 -515.02633 200.40676 55.066142 -13.306566 559.46071 -515.02633 0 450200 -515.02726 -515.02726 -6.4421781 6.7179609 19.310752 -45.355247 -515.02726 0 450300 -515.02731 -515.02731 -1.472855 -3.3336615 -0.4379008 -0.64700252 -515.02731 0 450400 -515.02731 -515.02731 -0.49673367 0.024715873 -1.7814616 0.26654468 -515.02731 0 450500 -515.02731 -515.02731 -0.58060539 -0.19073875 -1.0902115 -0.46086593 -515.02731 0 450600 -515.02731 -515.02731 -0.0096537085 -0.098255109 0.025111207 0.044182777 -515.02731 0 450700 -515.02731 -515.02731 -0.001283772 0.0060835469 -0.0060438848 -0.003890978 -515.02731 0 450795 -515.02731 -515.02731 0.00018534756 0.00023994068 0.00011184148 0.00020426051 -515.02731 0 Loop time of 0.751462 on 1 procs for 637 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.026328635 -515.027314428 -515.027314428 Force two-norm initial, final = 0.469356 2.66413e-07 Force max component initial, final = 0.443619 1.90285e-07 Final line search alpha, max atom move = 1 1.90285e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61664 | 0.61664 | 0.61664 | 0.0 | 82.06 Neigh | 0.062855 | 0.062855 | 0.062855 | 0.0 | 8.36 Comm | 0.018418 | 0.018418 | 0.018418 | 0.0 | 2.45 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.09 Other | | 0.05276 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450795 -515.00981 -515.00981 87.639143 -21.374667 -12.09929 296.39139 -515.00981 0 450800 -515.00999 -515.00999 -139.12098 -129.20538 -131.22937 -156.92818 -515.00999 0 450900 -515.01009 -515.01009 9.8755125 16.921017 5.7838557 6.9216649 -515.01009 0 451000 -515.01009 -515.01009 -0.16983485 -0.45154848 0.36337972 -0.42133579 -515.01009 0 451100 -515.01009 -515.01009 0.0175129 -0.50745279 0.24168103 0.31831046 -515.01009 0 451200 -515.01009 -515.01009 0.13258875 0.11213871 0.13351244 0.15211511 -515.01009 0 451253 -515.01009 -515.01009 -0.0012694813 -0.0017798006 -0.00033062838 -0.0016980148 -515.01009 0 Loop time of 0.469909 on 1 procs for 458 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 = -515.009806351 -515.010088515 -515.010088515 Force two-norm initial, final = 0.248493 1.98721e-06 Force max component initial, final = 0.23506 1.41163e-06 Final line search alpha, max atom move = 1 1.41163e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40116 | 0.40116 | 0.40116 | 0.0 | 85.37 Neigh | 0.014608 | 0.014608 | 0.014608 | 0.0 | 3.11 Comm | 0.013489 | 0.013489 | 0.013489 | 0.0 | 2.87 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.10 Other | | 0.04008 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 451253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451253 -515.00554 -515.00554 16.248533 -8.4386092 -11.121359 68.305568 -515.00554 0 451300 -515.00555 -515.00555 -0.30908861 0.10153731 0.075274875 -1.104078 -515.00555 0 451400 -515.00555 -515.00555 -0.065699152 -0.042097951 -0.090428755 -0.064570751 -515.00555 0 451500 -515.00555 -515.00555 -0.0022605681 0.0023108689 -0.0027829585 -0.0063096146 -515.00555 0 451600 -515.00555 -515.00555 0.00030776148 0.00051995279 1.6379478e-05 0.00038695216 -515.00555 0 451700 -515.00555 -515.00555 -4.4987115e-08 -2.2244676e-06 -1.4856725e-06 3.5751788e-06 -515.00555 0 451800 -515.00555 -515.00555 4.6282538e-09 -2.3979623e-08 3.9474208e-08 -1.6098231e-09 -515.00555 0 451828 -515.00555 -515.00555 2.8264139e-08 -6.3006878e-09 7.8110627e-08 1.2982478e-08 -515.00555 0 Loop time of 0.539975 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 = -515.005536421 -515.005552612 -515.005552612 Force two-norm initial, final = 0.0584278 6.48121e-11 Force max component initial, final = 0.0541755 6.19534e-11 Final line search alpha, max atom move = 1 6.19534e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47569 | 0.47569 | 0.47569 | 0.0 | 88.09 Neigh | 0.0030262 | 0.0030262 | 0.0030262 | 0.0 | 0.56 Comm | 0.014525 | 0.014525 | 0.014525 | 0.0 | 2.69 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.10 Other | | 0.0461 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 451828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451828 -515.0136 -515.0136 -37.225069 41.036758 -9.608881 -143.10308 -515.0136 0 451900 -515.01366 -515.01366 0.49324291 -5.7195208 9.2520303 -2.0527807 -515.01366 0 452000 -515.01366 -515.01366 1.2587012 0.14274465 2.7933595 0.83999955 -515.01366 0 452100 -515.01366 -515.01366 -0.63780591 -0.32128261 0.3168864 -1.9090215 -515.01366 0 452200 -515.01366 -515.01366 0.0024996613 -0.023802045 -0.024206196 0.055507224 -515.01366 0 452300 -515.01366 -515.01366 -8.3206779e-06 0.0015749865 0.0018075331 -0.0034074816 -515.01366 0 452400 -515.01366 -515.01366 2.6507014e-07 5.9647077e-06 4.3880334e-06 -9.5575306e-06 -515.01366 0 452500 -515.01366 -515.01366 1.3892245e-07 9.2448372e-07 -1.0629367e-06 5.5522037e-07 -515.01366 0 452589 -515.01366 -515.01366 1.3891244e-08 4.1430748e-09 4.2995345e-08 -5.464689e-09 -515.01366 0 Loop time of 0.738643 on 1 procs for 761 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 = -515.013596535 -515.013661428 -515.013661428 Force two-norm initial, final = 0.123798 3.58753e-11 Force max component initial, final = 0.113502 3.41006e-11 Final line search alpha, max atom move = 1 3.41006e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64553 | 0.64553 | 0.64553 | 0.0 | 87.39 Neigh | 0.0095692 | 0.0095692 | 0.0095692 | 0.0 | 1.30 Comm | 0.019974 | 0.019974 | 0.019974 | 0.0 | 2.70 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.10 Other | | 0.06271 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 452589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452589 -515.03441 -515.03441 -127.98289 0.87040044 -8.3833647 -376.43571 -515.03441 0 452600 -515.03478 -515.03478 -49.386131 -135.52757 -107.74557 95.114745 -515.03478 0 452700 -515.03488 -515.03488 2.3295405 2.012575 3.3092445 1.6668019 -515.03488 0 452800 -515.03488 -515.03488 1.0378824 1.0196006 1.1018578 0.99218899 -515.03488 0 452900 -515.03488 -515.03488 0.81599483 0.048502888 0.87831701 1.5211646 -515.03488 0 453000 -515.03488 -515.03488 0.044253194 0.14548742 -0.045846366 0.03311853 -515.03488 0 453100 -515.03488 -515.03488 0.0027259927 0.010766513 0.0034685979 -0.0060571327 -515.03488 0 453200 -515.03488 -515.03488 0.00090873068 0.0023370239 0.0001520404 0.00023712772 -515.03488 0 453292 -515.03488 -515.03488 3.4555717e-05 -1.0146146e-05 5.2961137e-05 6.085216e-05 -515.03488 0 Loop time of 0.952203 on 1 procs for 703 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.034411585 -515.034876318 -515.034876318 Force two-norm initial, final = 0.314049 6.84492e-08 Force max component initial, final = 0.298558 4.82632e-08 Final line search alpha, max atom move = 1 4.82632e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79089 | 0.79089 | 0.79089 | 0.0 | 83.06 Neigh | 0.022848 | 0.022848 | 0.022848 | 0.0 | 2.40 Comm | 0.031891 | 0.031891 | 0.031891 | 0.0 | 3.35 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.07 Other | | 0.1057 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 453292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453292 -515.07049 -515.07049 -205.92887 -15.405805 -5.0265572 -597.35424 -515.07049 0 453300 -515.07144 -515.07144 -62.484492 -112.21122 -36.85677 -38.385487 -515.07144 0 453400 -515.07169 -515.07169 1.3044134 4.4909419 -3.047759 2.4700573 -515.07169 0 453500 -515.07169 -515.07169 0.57967836 0.41051367 0.91479378 0.41372762 -515.07169 0 453600 -515.07169 -515.07169 -0.68983228 -0.34958205 0.60722519 -2.32714 -515.07169 0 453700 -515.07169 -515.07169 0.0022441264 0.010138591 -0.0078196621 0.0044134504 -515.07169 0 453800 -515.07169 -515.07169 0.00091746424 0.00065438215 0.0011459287 0.0009520819 -515.07169 0 453805 -515.07169 -515.07169 -1.2458387e-05 -1.4578125e-05 4.4196996e-07 -2.3239005e-05 -515.07169 0 Loop time of 0.654393 on 1 procs for 513 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.070492208 -515.071689211 -515.071689211 Force two-norm initial, final = 0.4988 8.25897e-08 Force max component initial, final = 0.47372 1.84293e-08 Final line search alpha, max atom move = 1 1.84293e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55318 | 0.55318 | 0.55318 | 0.0 | 84.53 Neigh | 0.0236 | 0.0236 | 0.0236 | 0.0 | 3.61 Comm | 0.031238 | 0.031238 | 0.031238 | 0.0 | 4.77 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.08 Other | | 0.04572 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 453805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453805 -515.122 -515.122 -236.95249 66.53095 0.63226685 -778.02068 -515.122 0 453900 -515.12407 -515.12407 7.9579627 28.597481 -2.2422666 -2.4813264 -515.12407 0 454000 -515.12408 -515.12408 -0.99148189 -2.9159999 -0.069271887 0.010826105 -515.12408 0 454100 -515.12408 -515.12408 -1.9481584 -1.003938 -3.5067581 -1.333779 -515.12408 0 454200 -515.12408 -515.12408 -0.021884792 -0.034760452 -0.049968881 0.019074957 -515.12408 0 454300 -515.12408 -515.12408 -0.032492582 0.0085611795 -0.069351857 -0.036687069 -515.12408 0 454400 -515.12408 -515.12408 -0.0018113203 -0.0020161349 -0.0010415934 -0.0023762328 -515.12408 0 454417 -515.12408 -515.12408 4.2408411e-05 -0.00015107757 0.00024404408 3.4258723e-05 -515.12408 0 Loop time of 0.957388 on 1 procs for 612 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.121998512 -515.124080022 -515.124080022 Force two-norm initial, final = 0.652197 2.63245e-07 Force max component initial, final = 0.616882 1.93457e-07 Final line search alpha, max atom move = 1 1.93457e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81192 | 0.81192 | 0.81192 | 0.0 | 84.81 Neigh | 0.044098 | 0.044098 | 0.044098 | 0.0 | 4.61 Comm | 0.021 | 0.021 | 0.021 | 0.0 | 2.19 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.08 Other | | 0.07953 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454417 -515.18828 -515.18828 -272.19391 132.0592 0.70933576 -949.35027 -515.18828 0 454500 -515.1914 -515.1914 -48.954867 -10.16267 -16.945568 -119.75636 -515.1914 0 454600 -515.19144 -515.19144 -1.5963378 -1.4336143 -0.91963566 -2.4357633 -515.19144 0 454700 -515.19144 -515.19144 0.4809712 0.77592437 1.0325379 -0.36554869 -515.19144 0 454800 -515.19144 -515.19144 0.025567719 0.14660426 -0.13300536 0.063104264 -515.19144 0 454900 -515.19144 -515.19144 0.0051431216 -0.0030541166 0.02456685 -0.0060833684 -515.19144 0 455000 -515.19144 -515.19144 0.0041120477 0.0024484178 0.0085516119 0.0013361135 -515.19144 0 455100 -515.19144 -515.19144 0.00081551837 -0.0029265851 0.0027927356 0.0025804046 -515.19144 0 455172 -515.19144 -515.19144 5.6675455e-08 -9.960774e-07 1.9066675e-06 -7.4056374e-07 -515.19144 0 Loop time of 0.926152 on 1 procs for 755 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.18827768 -515.191442225 -515.191442225 Force two-norm initial, final = 0.800792 3.09778e-08 Force max component initial, final = 0.752564 6.59736e-09 Final line search alpha, max atom move = 1 6.59736e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77408 | 0.77408 | 0.77408 | 0.0 | 83.58 Neigh | 0.041821 | 0.041821 | 0.041821 | 0.0 | 4.52 Comm | 0.026793 | 0.026793 | 0.026793 | 0.0 | 2.89 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.10 Other | | 0.0823 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455172 -515.26788 -515.26788 -347.40638 144.97589 -57.977331 -1129.2177 -515.26788 0 455200 -515.27195 -515.27195 38.120376 181.45849 -165.48118 98.383817 -515.27195 0 455300 -515.27246 -515.27246 -0.7630376 -10.179549 2.6446876 5.2457484 -515.27246 0 455400 -515.27246 -515.27246 -1.514231 -0.17746171 -1.2764159 -3.0888154 -515.27246 0 455500 -515.27246 -515.27246 -0.45083024 0.053538948 -0.89244164 -0.51358803 -515.27246 0 455600 -515.27246 -515.27246 0.23128609 0.15771532 0.28019474 0.2559482 -515.27246 0 455700 -515.27246 -515.27246 0.010862093 0.006387624 0.019261917 0.0069367367 -515.27246 0 455747 -515.27246 -515.27246 -0.0033835502 0.0032970738 -0.0096911833 -0.0037565411 -515.27246 0 Loop time of 0.699197 on 1 procs for 575 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 = -515.267883017 -515.272460474 -515.272460474 Force two-norm initial, final = 0.953125 9.41062e-06 Force max component initial, final = 0.894922 7.67824e-06 Final line search alpha, max atom move = 1 7.67824e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57421 | 0.57421 | 0.57421 | 0.0 | 82.12 Neigh | 0.043081 | 0.043081 | 0.043081 | 0.0 | 6.16 Comm | 0.020859 | 0.020859 | 0.020859 | 0.0 | 2.98 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.10 Other | | 0.06018 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 455747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455747 -515.35908 -515.35908 -386.45094 163.70516 -63.537187 -1259.5208 -515.35908 0 455800 -515.36466 -515.36466 -62.914223 -179.89153 38.146714 -46.99785 -515.36466 0 455900 -515.36496 -515.36496 -14.471204 -2.1421927 -22.343282 -18.928137 -515.36496 0 456000 -515.36496 -515.36496 -2.0119897 -2.6234876 -0.17915929 -3.2333223 -515.36496 0 456100 -515.36496 -515.36496 -0.04029163 1.3317747 -0.086487343 -1.3661622 -515.36496 0 456200 -515.36496 -515.36496 -0.044207271 0.16443646 0.022435503 -0.31949378 -515.36496 0 456300 -515.36496 -515.36496 -0.040575181 -0.0068804933 -0.069524503 -0.045320548 -515.36496 0 456352 -515.36496 -515.36496 -0.014393975 -0.015006597 -0.014736156 -0.013439172 -515.36496 0 Loop time of 0.877979 on 1 procs for 605 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.359081588 -515.364961175 -515.364961175 Force two-norm initial, final = 1.06443 2.74948e-05 Force max component initial, final = 0.997882 1.18839e-05 Final line search alpha, max atom move = 1 1.18839e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71288 | 0.71288 | 0.71288 | 0.0 | 81.20 Neigh | 0.049948 | 0.049948 | 0.049948 | 0.0 | 5.69 Comm | 0.038048 | 0.038048 | 0.038048 | 0.0 | 4.33 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.08 Other | | 0.07624 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456352 -515.46077 -515.46077 -499.95639 59.183869 -88.347869 -1470.7052 -515.46077 0 456400 -515.46776 -515.46776 -126.07886 -158.16963 -46.377568 -173.68939 -515.46776 0 456500 -515.46814 -515.46814 -1.0386371 -0.41098941 -6.7745383 4.0696164 -515.46814 0 456600 -515.46814 -515.46814 2.5150807 2.9776647 2.3479022 2.2196754 -515.46814 0 456700 -515.46814 -515.46814 0.18735104 -0.050016224 0.37675713 0.23531221 -515.46814 0 456800 -515.46814 -515.46814 -3.9229569e-05 -0.00051353764 -0.00010914581 0.00050499474 -515.46814 0 456900 -515.46814 -515.46814 -4.5623886e-07 -7.0987584e-06 -1.6358582e-05 2.2088624e-05 -515.46814 0 456941 -515.46814 -515.46814 -2.9681522e-08 -1.7279332e-08 -1.4727761e-08 -5.7037472e-08 -515.46814 0 Loop time of 1.07686 on 1 procs for 589 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.460766453 -515.468143741 -515.468143741 Force two-norm initial, final = 1.23026 6.4851e-11 Force max component initial, final = 1.16479 4.51768e-11 Final line search alpha, max atom move = 1 4.51768e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85774 | 0.85774 | 0.85774 | 0.0 | 79.65 Neigh | 0.061075 | 0.061075 | 0.061075 | 0.0 | 5.67 Comm | 0.054132 | 0.054132 | 0.054132 | 0.0 | 5.03 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.07 Other | | 0.103 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 89 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456941 -515.57074 -515.57074 -604.4122 19.932702 -67.57879 -1765.5905 -515.57074 0 457000 -515.57998 -515.57998 1.7052091 -37.967008 -42.723632 85.806267 -515.57998 0 457100 -515.58026 -515.58026 5.4745472 11.968699 1.1633486 3.2915942 -515.58026 0 457200 -515.58027 -515.58027 -2.2896958 -5.8834091 0.4557838 -1.441462 -515.58027 0 457300 -515.58027 -515.58027 0.050332776 0.09064676 0.13580708 -0.075455514 -515.58027 0 457400 -515.58027 -515.58027 0.01395822 -0.1051964 0.1045358 0.042535259 -515.58027 0 457463 -515.58027 -515.58027 -0.00051084623 -0.0012879048 7.0992879e-05 -0.0003156268 -515.58027 0 Loop time of 1.1828 on 1 procs for 522 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.570739298 -515.580267387 -515.580267387 Force two-norm initial, final = 1.45971 1.52439e-06 Force max component initial, final = 1.39778 1.01899e-06 Final line search alpha, max atom move = 1 1.01899e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89614 | 0.89614 | 0.89614 | 0.0 | 75.76 Neigh | 0.097715 | 0.097715 | 0.097715 | 0.0 | 8.26 Comm | 0.046673 | 0.046673 | 0.046673 | 0.0 | 3.95 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.05 Other | | 0.1416 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 457463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457463 -515.68549 -515.68549 -574.58756 25.468563 -34.573235 -1714.658 -515.68549 0 457500 -515.69366 -515.69366 155.59997 -175.54673 324.76723 317.57943 -515.69366 0 457600 -515.69445 -515.69445 1.4630603 7.7390952 -2.0008226 -1.3490916 -515.69445 0 457700 -515.69446 -515.69446 2.8859653 4.3369666 12.600565 -8.2796354 -515.69446 0 457800 -515.69446 -515.69446 2.8219475 3.3381836 1.9975145 3.1301444 -515.69446 0 457900 -515.69446 -515.69446 -0.10994433 -0.28281018 0.20411049 -0.25113331 -515.69446 0 458000 -515.69446 -515.69446 -0.0033847288 -0.0025145872 -0.0023209218 -0.0053186774 -515.69446 0 458100 -515.69446 -515.69446 -5.9461293e-05 0.00019674077 0.00018656514 -0.00056168979 -515.69446 0 458200 -515.69446 -515.69446 4.691471e-07 -1.2850631e-06 -1.6139337e-06 4.306438e-06 -515.69446 0 458238 -515.69446 -515.69446 -2.729277e-07 -4.9628931e-07 -2.488973e-07 -7.3596498e-08 -515.69446 0 Loop time of 0.995836 on 1 procs for 775 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.685491891 -515.694458191 -515.694458191 Force two-norm initial, final = 1.41816 4.63771e-10 Force max component initial, final = 1.35682 3.92491e-10 Final line search alpha, max atom move = 1 3.92491e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82859 | 0.82859 | 0.82859 | 0.0 | 83.21 Neigh | 0.077215 | 0.077215 | 0.077215 | 0.0 | 7.75 Comm | 0.023603 | 0.023603 | 0.023603 | 0.0 | 2.37 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.08 Other | | 0.06548 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 458238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458238 -515.79228 -515.79228 -499.74968 3.9326914 11.233324 -1514.4151 -515.79228 0 458300 -515.79921 -515.79921 -12.51414 -78.189673 43.62556 -2.9783078 -515.79921 0 458400 -515.79931 -515.79931 0.40476718 0.30298198 4.5028194 -3.5914999 -515.79931 0 458500 -515.79932 -515.79932 0.33461461 0.48282176 0.32050493 0.20051715 -515.79932 0 458600 -515.79932 -515.79932 -0.11678838 -0.049782292 -0.27110619 -0.02947666 -515.79932 0 458700 -515.79932 -515.79932 -0.0032258484 -0.022341901 -0.013990185 0.026654541 -515.79932 0 458800 -515.79932 -515.79932 -8.6597899e-05 -0.00079005939 0.00041287521 0.00011739049 -515.79932 0 458900 -515.79932 -515.79932 -1.0552569e-05 -4.8021566e-05 3.2048415e-05 -1.5684557e-05 -515.79932 0 458923 -515.79932 -515.79932 6.4905568e-06 4.5027632e-05 2.7036205e-05 -5.2592166e-05 -515.79932 0 Loop time of 0.686683 on 1 procs for 685 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 = -515.792275338 -515.799315874 -515.799315874 Force two-norm initial, final = 1.25412 5.95034e-08 Force max component initial, final = 1.19786 4.16054e-08 Final line search alpha, max atom move = 1 4.16054e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57905 | 0.57905 | 0.57905 | 0.0 | 84.33 Neigh | 0.031831 | 0.031831 | 0.031831 | 0.0 | 4.64 Comm | 0.019551 | 0.019551 | 0.019551 | 0.0 | 2.85 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.10 Other | | 0.05542 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 458923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458923 -515.87792 -515.87792 -386.72723 -50.005406 70.670353 -1180.8466 -515.87792 0 459000 -515.88211 -515.88211 48.23172 7.1796084 25.100904 112.41465 -515.88211 0 459100 -515.88217 -515.88217 -2.7797619 -3.7488713 -2.5066288 -2.0837855 -515.88217 0 459200 -515.88218 -515.88218 -0.0046602765 -0.28401702 -0.44482236 0.71485855 -515.88218 0 459300 -515.88218 -515.88218 -0.12610461 -0.18406761 -0.068589524 -0.1256567 -515.88218 0 459349 -515.88218 -515.88218 0.00035940175 6.4013852e-05 0.0015182311 -0.00050403974 -515.88218 0 Loop time of 0.453787 on 1 procs for 426 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 = -515.877918519 -515.882175459 -515.882175459 Force two-norm initial, final = 0.981125 6.16861e-06 Force max component initial, final = 0.933692 1.21943e-06 Final line search alpha, max atom move = 1 1.21943e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36352 | 0.36352 | 0.36352 | 0.0 | 80.11 Neigh | 0.039727 | 0.039727 | 0.039727 | 0.0 | 8.75 Comm | 0.014021 | 0.014021 | 0.014021 | 0.0 | 3.09 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.10 Other | | 0.036 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 459349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459349 -515.93042 -515.93042 -263.6773 -136.21368 85.985998 -740.8042 -515.93042 0 459400 -515.93197 -515.93197 -9.144164 -25.982548 7.8145097 -9.2644535 -515.93197 0 459500 -515.93206 -515.93206 -0.70382384 0.80440075 -1.3004314 -1.6154409 -515.93206 0 459600 -515.93206 -515.93206 0.22310022 0.22633993 0.33467807 0.10828267 -515.93206 0 459700 -515.93206 -515.93206 -0.015121865 -0.0095323802 -0.0043655844 -0.031467631 -515.93206 0 459735 -515.93206 -515.93206 -0.00035785116 -0.0006973541 -5.9113008e-05 -0.00031708638 -515.93206 0 Loop time of 0.409793 on 1 procs for 386 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 = -515.930419371 -515.932064862 -515.932064862 Force two-norm initial, final = 0.626913 6.15677e-06 Force max component initial, final = 0.5856 1.79959e-06 Final line search alpha, max atom move = 1 1.79959e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33174 | 0.33174 | 0.33174 | 0.0 | 80.95 Neigh | 0.032572 | 0.032572 | 0.032572 | 0.0 | 7.95 Comm | 0.012511 | 0.012511 | 0.012511 | 0.0 | 3.05 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.09 Other | | 0.03251 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 459735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459735 -515.94391 -515.94391 -141.29968 -283.32258 101.67142 -242.2479 -515.94391 0 459800 -515.94408 -515.94408 -1.5926122 -0.85091393 -0.56393374 -3.3629888 -515.94408 0 459900 -515.94408 -515.94408 0.44842949 -0.80317424 1.6636908 0.48477187 -515.94408 0 460000 -515.94408 -515.94408 0.1691536 -0.15261404 0.6342576 0.025817235 -515.94408 0 460100 -515.94408 -515.94408 0.0020130865 0.01636505 0.0045452933 -0.014871084 -515.94408 0 460200 -515.94408 -515.94408 1.5103814e-05 5.7637389e-06 2.3722083e-05 1.5825621e-05 -515.94408 0 460251 -515.94408 -515.94408 1.5981654e-07 3.5971007e-06 -2.9758969e-06 -1.4175414e-07 -515.94408 0 Loop time of 0.539004 on 1 procs for 516 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.943910339 -515.944079042 -515.944079042 Force two-norm initial, final = 0.310506 3.91437e-09 Force max component initial, final = 0.223926 2.84303e-09 Final line search alpha, max atom move = 1 2.84303e-09 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46857 | 0.46857 | 0.46857 | 0.0 | 86.93 Neigh | 0.012229 | 0.012229 | 0.012229 | 0.0 | 2.27 Comm | 0.014104 | 0.014104 | 0.014104 | 0.0 | 2.62 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.10 Other | | 0.04348 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 460251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460251 -515.91916 -515.91916 43.408207 -333.10817 175.96698 287.36582 -515.91916 0 460300 -515.91946 -515.91946 14.888948 20.87664 25.570871 -1.7806667 -515.91946 0 460400 -515.91947 -515.91947 0.43622507 1.2650845 0.34013623 -0.29654547 -515.91947 0 460500 -515.91947 -515.91947 0.10694041 0.24802906 0.24024324 -0.16745106 -515.91947 0 460600 -515.91947 -515.91947 0.021056115 -0.057298827 0.061898949 0.058568223 -515.91947 0 460611 -515.91947 -515.91947 -0.053491862 -0.021985659 -0.084003738 -0.054486189 -515.91947 0 Loop time of 0.463008 on 1 procs for 360 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.919156677 -515.919466858 -515.919466858 Force two-norm initial, final = 0.383261 8.38114e-05 Force max component initial, final = 0.263252 6.63826e-05 Final line search alpha, max atom move = 1 6.63826e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40701 | 0.40701 | 0.40701 | 0.0 | 87.91 Neigh | 0.014279 | 0.014279 | 0.014279 | 0.0 | 3.08 Comm | 0.010665 | 0.010665 | 0.010665 | 0.0 | 2.30 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.08 Other | | 0.03062 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 460611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460611 -515.86382 -515.86382 200.60848 -355.63301 226.57108 730.88738 -515.86382 0 460700 -515.86548 -515.86548 -25.03471 -11.72478 -26.583848 -36.795502 -515.86548 0 460800 -515.86549 -515.86549 1.2654237 2.1790383 2.0685294 -0.45129651 -515.86549 0 460900 -515.86549 -515.86549 1.8225844 -0.36993629 4.2301103 1.6075792 -515.86549 0 461000 -515.86549 -515.86549 -0.22487172 -0.4283136 -0.45013476 0.20383321 -515.86549 0 461100 -515.86549 -515.86549 -0.0083450004 0.027111024 -0.0023468793 -0.049799146 -515.86549 0 461200 -515.86549 -515.86549 -0.00023920967 4.2263138e-05 -0.00082341978 6.3527646e-05 -515.86549 0 461300 -515.86549 -515.86549 -7.9103725e-05 -9.8892483e-05 -0.00011625855 -2.2160146e-05 -515.86549 0 461333 -515.86549 -515.86549 -3.403251e-07 4.7894982e-05 3.6034945e-05 -8.4950902e-05 -515.86549 0 Loop time of 0.669483 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.863819385 -515.865487503 -515.865487503 Force two-norm initial, final = 0.695165 9.12577e-08 Force max component initial, final = 0.577631 6.71309e-08 Final line search alpha, max atom move = 1 6.71309e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57254 | 0.57254 | 0.57254 | 0.0 | 85.52 Neigh | 0.023829 | 0.023829 | 0.023829 | 0.0 | 3.56 Comm | 0.018771 | 0.018771 | 0.018771 | 0.0 | 2.80 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.10 Other | | 0.05355 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 461333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461333 -515.78991 -515.78991 315.64215 -341.28023 251.04043 1037.1662 -515.78991 0 461400 -515.79298 -515.79298 -37.882024 -30.690939 37.781214 -120.73635 -515.79298 0 461500 -515.79308 -515.79308 -4.6308775 0.021707339 -4.845055 -9.069285 -515.79308 0 461600 -515.79308 -515.79308 -1.1429529 -1.4454834 -0.53196456 -1.4514108 -515.79308 0 461700 -515.79308 -515.79308 -3.7176088 -2.5218376 -4.0673381 -4.5636507 -515.79308 0 461800 -515.79308 -515.79308 0.10634175 -0.86322151 1.7661988 -0.58395204 -515.79308 0 461900 -515.79308 -515.79308 -0.048439755 -0.023830512 -0.058937667 -0.062551085 -515.79308 0 462000 -515.79308 -515.79308 -0.0053426454 0.042587623 -0.049923831 -0.0086917278 -515.79308 0 462100 -515.79308 -515.79308 -1.8623653e-05 -0.00017452587 9.9809234e-05 1.8845677e-05 -515.79308 0 462200 -515.79308 -515.79308 -5.1873908e-06 -5.096729e-06 -6.243772e-06 -4.2216715e-06 -515.79308 0 462259 -515.79308 -515.79308 -5.3237267e-09 -5.2822978e-09 -4.0453199e-09 -6.6435624e-09 -515.79308 0 Loop time of 1.02791 on 1 procs for 926 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.78990687 -515.793083124 -515.793083124 Force two-norm initial, final = 0.926689 9.99424e-12 Force max component initial, final = 0.819793 5.25058e-12 Final line search alpha, max atom move = 1 5.25058e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87835 | 0.87835 | 0.87835 | 0.0 | 85.45 Neigh | 0.038023 | 0.038023 | 0.038023 | 0.0 | 3.70 Comm | 0.025508 | 0.025508 | 0.025508 | 0.0 | 2.48 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.09 Other | | 0.08495 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 462259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462259 -515.70942 -515.70942 386.41348 -289.51976 252.79509 1195.9651 -515.70942 0 462300 -515.7133 -515.7133 10.643535 5.2746715 20.743794 5.9121406 -515.7133 0 462400 -515.71349 -515.71349 -0.79640579 -0.65523224 -2.8540815 1.1200964 -515.71349 0 462500 -515.71349 -515.71349 2.392446 -0.80740568 3.2799302 4.7048134 -515.71349 0 462600 -515.71349 -515.71349 0.019133485 0.079845032 -0.016538613 -0.0059059629 -515.71349 0 462700 -515.71349 -515.71349 -0.002121561 -0.0025800691 -0.0020531485 -0.0017314654 -515.71349 0 462795 -515.71349 -515.71349 4.9795449e-05 -0.00028502022 0.00036374362 7.066295e-05 -515.71349 0 Loop time of 0.66195 on 1 procs for 536 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.709416284 -515.713490631 -515.713490631 Force two-norm initial, final = 1.04017 5.95055e-07 Force max component initial, final = 0.945502 2.8762e-07 Final line search alpha, max atom move = 1 2.8762e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54766 | 0.54766 | 0.54766 | 0.0 | 82.73 Neigh | 0.022907 | 0.022907 | 0.022907 | 0.0 | 3.46 Comm | 0.029298 | 0.029298 | 0.029298 | 0.0 | 4.43 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.08 Other | | 0.06145 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 462795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462795 -515.63202 -515.63202 420.11683 -204.78759 238.53238 1226.6057 -515.63202 0 462800 -515.63479 -515.63479 -524.72084 -497.56214 -503.33137 -573.26903 -515.63479 0 462900 -515.63619 -515.63619 -2.1500718 -0.93474849 -1.2830238 -4.2324431 -515.63619 0 463000 -515.6362 -515.6362 -0.18234172 -0.27310925 -1.0140627 0.74014683 -515.6362 0 463100 -515.6362 -515.6362 -1.4462347 -0.65523657 -3.4693014 -0.21416607 -515.6362 0 463200 -515.6362 -515.6362 -0.64952721 -0.52254263 -0.91347065 -0.51256835 -515.6362 0 463300 -515.6362 -515.6362 -0.0097233302 -0.0079760805 -0.006521405 -0.014672505 -515.6362 0 463400 -515.6362 -515.6362 -0.0020250494 -0.0015703681 -0.002043367 -0.0024614132 -515.6362 0 463447 -515.6362 -515.6362 7.2132437e-06 3.040934e-06 -1.0622924e-05 2.9221721e-05 -515.6362 0 Loop time of 0.754759 on 1 procs for 652 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.632021091 -515.636198921 -515.636198921 Force two-norm initial, final = 1.0485 5.74871e-08 Force max component initial, final = 0.969971 2.31061e-08 Final line search alpha, max atom move = 1 2.31061e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63629 | 0.63629 | 0.63629 | 0.0 | 84.30 Neigh | 0.036365 | 0.036365 | 0.036365 | 0.0 | 4.82 Comm | 0.023255 | 0.023255 | 0.023255 | 0.0 | 3.08 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.10 Other | | 0.05799 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463447 -515.56469 -515.56469 428.84059 -91.118883 215.51123 1162.1294 -515.56469 0 463500 -515.56827 -515.56827 -1.2381608 12.827015 -5.526161 -11.015337 -515.56827 0 463600 -515.56836 -515.56836 6.3004561 4.8378035 10.526602 3.5369625 -515.56836 0 463700 -515.56837 -515.56837 1.7092029 0.97459239 3.1718514 0.98116485 -515.56837 0 463800 -515.56837 -515.56837 1.6535263 6.0316351 -2.4812098 1.4101536 -515.56837 0 463900 -515.56837 -515.56837 -0.041993072 -0.03638139 -0.050282067 -0.03931576 -515.56837 0 463987 -515.56837 -515.56837 8.0096018e-05 3.2724802e-05 0.00027315588 -6.5592628e-05 -515.56837 0 Loop time of 0.639829 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.564693494 -515.568366252 -515.568366252 Force two-norm initial, final = 0.98081 3.1821e-07 Force max component initial, final = 0.919242 2.16125e-07 Final line search alpha, max atom move = 1 2.16125e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5172 | 0.5172 | 0.5172 | 0.0 | 80.83 Neigh | 0.047889 | 0.047889 | 0.047889 | 0.0 | 7.48 Comm | 0.019631 | 0.019631 | 0.019631 | 0.0 | 3.07 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.09 Other | | 0.05439 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463987 -515.51054 -515.51054 331.35894 -141.55828 155.81364 979.82145 -515.51054 0 464000 -515.51257 -515.51257 -273.97834 -357.0069 -91.693775 -373.23434 -515.51257 0 464100 -515.51307 -515.51307 -6.4402327 -13.64492 7.934185 -13.609963 -515.51307 0 464200 -515.51307 -515.51307 0.0074296333 -0.32649787 -0.42085717 0.76964393 -515.51307 0 464300 -515.51307 -515.51307 0.08604624 0.26870117 0.12824376 -0.13880621 -515.51307 0 464400 -515.51307 -515.51307 0.00091664336 0.00093603724 0.00094930041 0.00086459243 -515.51307 0 464493 -515.51307 -515.51307 -6.4030917e-08 -3.027764e-07 -9.6307049e-08 2.069907e-07 -515.51307 0 Loop time of 0.606541 on 1 procs for 506 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.510537658 -515.513073762 -515.513073762 Force two-norm initial, final = 0.826824 3.16673e-10 Force max component initial, final = 0.775262 2.39637e-10 Final line search alpha, max atom move = 1 2.39637e-10 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50437 | 0.50437 | 0.50437 | 0.0 | 83.16 Neigh | 0.036975 | 0.036975 | 0.036975 | 0.0 | 6.10 Comm | 0.016962 | 0.016962 | 0.016962 | 0.0 | 2.80 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.10 Other | | 0.04756 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 464493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464493 -515.46999 -515.46999 297.9707 -37.499084 122.83664 808.57454 -515.46999 0 464500 -515.47108 -515.47108 -22.077053 -234.45194 -81.741202 249.96198 -515.47108 0 464600 -515.47165 -515.47165 -1.8037829 -1.2430583 -1.6619359 -2.5063546 -515.47165 0 464700 -515.47166 -515.47166 0.60992675 2.2818201 3.2782211 -3.7302609 -515.47166 0 464800 -515.47166 -515.47166 0.043341767 0.0099050887 0.058973427 0.061146785 -515.47166 0 464845 -515.47166 -515.47166 -0.0015306298 -0.0013756116 0.00066303671 -0.0038793147 -515.47166 0 Loop time of 0.432707 on 1 procs for 352 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 = -515.469994366 -515.471658613 -515.471658613 Force two-norm initial, final = 0.67368 7.63132e-06 Force max component initial, final = 0.639915 3.07005e-06 Final line search alpha, max atom move = 1 3.07005e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33916 | 0.33916 | 0.33916 | 0.0 | 78.38 Neigh | 0.043843 | 0.043843 | 0.043843 | 0.0 | 10.13 Comm | 0.013561 | 0.013561 | 0.013561 | 0.0 | 3.13 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.09 Other | | 0.03564 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 464845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464845 -515.44501 -515.44501 242.93253 40.143237 87.385109 601.26925 -515.44501 0 464900 -515.44585 -515.44585 -21.800025 -21.314684 -1.7557382 -42.329652 -515.44585 0 465000 -515.44589 -515.44589 0.39898813 -0.064809952 0.025146667 1.2366277 -515.44589 0 465100 -515.44589 -515.44589 0.058700041 0.067242891 0.020354974 0.088502259 -515.44589 0 465200 -515.44589 -515.44589 -1.48694e-05 -4.0800355e-05 1.5512637e-06 -5.3591096e-06 -515.44589 0 465300 -515.44589 -515.44589 -4.3140476e-09 2.8024523e-07 -3.7828943e-07 8.5102057e-08 -515.44589 0 465387 -515.44589 -515.44589 1.007346e-07 1.4356531e-07 7.4930517e-08 8.3707989e-08 -515.44589 0 Loop time of 0.770319 on 1 procs for 542 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.445012114 -515.44588761 -515.44588761 Force two-norm initial, final = 0.498568 1.44596e-10 Force max component initial, final = 0.475952 1.13662e-10 Final line search alpha, max atom move = 1 1.13662e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65132 | 0.65132 | 0.65132 | 0.0 | 84.55 Neigh | 0.03297 | 0.03297 | 0.03297 | 0.0 | 4.28 Comm | 0.017932 | 0.017932 | 0.017932 | 0.0 | 2.33 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.08 Other | | 0.06739 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 465387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465387 -515.43412 -515.43412 110.87796 -34.382289 42.102055 324.91411 -515.43412 0 465400 -515.43428 -515.43428 48.689359 47.243236 -32.095671 130.92051 -515.43428 0 465500 -515.43434 -515.43434 -7.0437932 -15.263308 0.97815903 -6.8462303 -515.43434 0 465600 -515.43434 -515.43434 -0.28777952 -0.62953893 -0.980919 0.74711937 -515.43434 0 465700 -515.43434 -515.43434 -0.0825339 0.023972822 -0.015722857 -0.25585166 -515.43434 0 465800 -515.43434 -515.43434 -0.026775576 -0.15553852 0.12804679 -0.052834996 -515.43434 0 465847 -515.43434 -515.43434 0.010330394 -0.0089059221 0.021554666 0.018342437 -515.43434 0 Loop time of 0.465913 on 1 procs for 460 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 = -515.434116587 -515.434343998 -515.434343998 Force two-norm initial, final = 0.267173 2.36985e-05 Force max component initial, final = 0.257239 1.70667e-05 Final line search alpha, max atom move = 1 1.70667e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39403 | 0.39403 | 0.39403 | 0.0 | 84.57 Neigh | 0.019164 | 0.019164 | 0.019164 | 0.0 | 4.11 Comm | 0.013269 | 0.013269 | 0.013269 | 0.0 | 2.85 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.10 Other | | 0.03887 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465847 -515.43595 -515.43595 -9.7128794 19.594832 -15.421214 -33.312257 -515.43595 0 465900 -515.43596 -515.43596 0.15308983 1.0463816 0.3837743 -0.97088643 -515.43596 0 466000 -515.43596 -515.43596 0.12204109 0.19273669 -0.067568662 0.24095525 -515.43596 0 466100 -515.43596 -515.43596 0.072848327 0.13696502 0.094110565 -0.012530603 -515.43596 0 466200 -515.43596 -515.43596 0.0025064671 -0.06037745 0.16942805 -0.1015312 -515.43596 0 466300 -515.43596 -515.43596 7.5756064e-06 -1.5619646e-05 6.0948734e-05 -2.260227e-05 -515.43596 0 466366 -515.43596 -515.43596 1.9705512e-07 1.3332606e-05 5.8883462e-07 -1.3330275e-05 -515.43596 0 Loop time of 0.505971 on 1 procs for 519 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 = -515.435952908 -515.435956829 -515.435956829 Force two-norm initial, final = 0.0342043 1.5022e-08 Force max component initial, final = 0.0263761 1.05564e-08 Final line search alpha, max atom move = 1 1.05564e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44534 | 0.44534 | 0.44534 | 0.0 | 88.02 Neigh | 0.0016909 | 0.0016909 | 0.0016909 | 0.0 | 0.33 Comm | 0.013797 | 0.013797 | 0.013797 | 0.0 | 2.73 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.11 Other | | 0.04451 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 466366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466366 -515.45 -515.45 -77.166408 69.474494 -48.270739 -252.70298 -515.45 0 466400 -515.45019 -515.45019 4.552996 6.2218382 15.366131 -7.9289811 -515.45019 0 466500 -515.45021 -515.45021 -0.27291111 -0.6037098 0.29142617 -0.5064497 -515.45021 0 466600 -515.45021 -515.45021 -0.28778938 -1.0051018 0.47015515 -0.3284215 -515.45021 0 466700 -515.45021 -515.45021 -0.084092966 0.061031535 -0.19169662 -0.12161381 -515.45021 0 466735 -515.45021 -515.45021 -0.022028482 0.040359195 -0.03996045 -0.066484191 -515.45021 0 Loop time of 0.366658 on 1 procs for 369 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 = -515.450000767 -515.450209743 -515.450209743 Force two-norm initial, final = 0.22103 7.3368e-05 Force max component initial, final = 0.200085 5.26417e-05 Final line search alpha, max atom move = 1 5.26417e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30882 | 0.30882 | 0.30882 | 0.0 | 84.23 Neigh | 0.016477 | 0.016477 | 0.016477 | 0.0 | 4.49 Comm | 0.010513 | 0.010513 | 0.010513 | 0.0 | 2.87 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.09 Other | | 0.03044 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 466735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466735 -515.47783 -515.47783 -198.55178 -25.980401 -82.979301 -486.69564 -515.47783 0 466800 -515.47862 -515.47862 1.6860724 10.203542 -20.152074 15.006749 -515.47862 0 466900 -515.47863 -515.47863 0.33233932 -2.7608155 2.1817163 1.5761172 -515.47863 0 467000 -515.47863 -515.47863 0.38539133 0.30722112 0.3929914 0.45596147 -515.47863 0 467067 -515.47863 -515.47863 -0.0098155381 -0.046452335 0.010656683 0.0063490379 -515.47863 0 Loop time of 0.327491 on 1 procs for 332 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.477830093 -515.478632323 -515.478632323 Force two-norm initial, final = 0.412341 3.84441e-05 Force max component initial, final = 0.38533 3.67723e-05 Final line search alpha, max atom move = 1 3.67723e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26947 | 0.26947 | 0.26947 | 0.0 | 82.28 Neigh | 0.021502 | 0.021502 | 0.021502 | 0.0 | 6.57 Comm | 0.0097928 | 0.0097928 | 0.0097928 | 0.0 | 2.99 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.09 Other | | 0.02635 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 467067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467067 -515.51989 -515.51989 -226.38203 76.425691 -108.96205 -646.60974 -515.51989 0 467100 -515.52125 -515.52125 -5.784889 -9.8977111 -3.6804897 -3.7764662 -515.52125 0 467200 -515.52135 -515.52135 -2.2883415 -0.81966158 -1.789791 -4.2555719 -515.52135 0 467300 -515.52136 -515.52136 -2.0730541 -4.4733386 0.18924859 -1.9350723 -515.52136 0 467400 -515.52136 -515.52136 -0.31616328 -0.60650081 -0.28069199 -0.061297046 -515.52136 0 467471 -515.52136 -515.52136 0.078666535 0.046982676 0.091777841 0.097239087 -515.52136 0 Loop time of 0.421186 on 1 procs for 404 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.519891448 -515.521355887 -515.521355887 Force two-norm initial, final = 0.551254 0.000112804 Force max component initial, final = 0.511861 7.69773e-05 Final line search alpha, max atom move = 1 7.69773e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35726 | 0.35726 | 0.35726 | 0.0 | 84.82 Neigh | 0.016981 | 0.016981 | 0.016981 | 0.0 | 4.03 Comm | 0.011918 | 0.011918 | 0.011918 | 0.0 | 2.83 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.10 Other | | 0.03455 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 467471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467471 -515.57412 -515.57412 -263.99068 135.34986 -139.58233 -787.73956 -515.57412 0 467500 -515.57604 -515.57604 -127.47228 -210.52751 -36.789849 -135.09948 -515.57604 0 467600 -515.57636 -515.57636 2.1438493 -0.01264687 2.0079509 4.4362439 -515.57636 0 467700 -515.57637 -515.57637 0.10477329 0.42057495 -1.5060467 1.3997916 -515.57637 0 467800 -515.57637 -515.57637 -0.26839363 -1.0848059 1.2520767 -0.9724517 -515.57637 0 467900 -515.57637 -515.57637 -0.00328807 0.0035301178 0.00020274437 -0.013597072 -515.57637 0 468000 -515.57637 -515.57637 -0.00087633662 -0.0011064535 -0.00077070986 -0.00075184649 -515.57637 0 468019 -515.57637 -515.57637 0.0001056887 0.00084754538 0.00012575916 -0.00065623846 -515.57637 0 Loop time of 0.598773 on 1 procs for 548 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.57412235 -515.576372652 -515.576372652 Force two-norm initial, final = 0.677869 9.23531e-07 Force max component initial, final = 0.623468 6.70614e-07 Final line search alpha, max atom move = 1 6.70614e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4796 | 0.4796 | 0.4796 | 0.0 | 80.10 Neigh | 0.035401 | 0.035401 | 0.035401 | 0.0 | 5.91 Comm | 0.02402 | 0.02402 | 0.02402 | 0.0 | 4.01 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.08 Other | | 0.05914 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 468019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468019 -515.6396 -515.6396 -326.64682 111.18646 -181.97502 -909.1519 -515.6396 0 468100 -515.64263 -515.64263 27.100795 4.3864932 41.228648 35.687244 -515.64263 0 468200 -515.64268 -515.64268 -0.71022442 -1.2762061 0.20251821 -1.0569854 -515.64268 0 468300 -515.64268 -515.64268 -0.39449463 -0.81830221 0.3108652 -0.67604687 -515.64268 0 468400 -515.64268 -515.64268 0.17003423 0.17001417 0.17622686 0.16386165 -515.64268 0 468500 -515.64268 -515.64268 0.0011304278 0.0013699861 0.00034307957 0.0016782178 -515.64268 0 468600 -515.64268 -515.64268 -3.2501831e-05 5.9193891e-05 -2.1537947e-05 -0.00013516144 -515.64268 0 468700 -515.64268 -515.64268 9.7960908e-08 -9.126214e-08 7.9023703e-08 3.0612116e-07 -515.64268 0 468800 -515.64268 -515.64268 2.2306008e-08 -2.0618652e-08 3.145765e-08 5.6079025e-08 -515.64268 0 468806 -515.64268 -515.64268 -4.0995594e-08 -5.3057053e-08 -2.8849108e-08 -4.1080621e-08 -515.64268 0 Loop time of 0.847072 on 1 procs for 787 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.639601703 -515.642677283 -515.642677283 Force two-norm initial, final = 0.781532 6.54244e-11 Force max component initial, final = 0.719406 4.19698e-11 Final line search alpha, max atom move = 1 4.19698e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71686 | 0.71686 | 0.71686 | 0.0 | 84.63 Neigh | 0.018585 | 0.018585 | 0.018585 | 0.0 | 2.19 Comm | 0.023867 | 0.023867 | 0.023867 | 0.0 | 2.82 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.10 Other | | 0.08673 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 468806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468806 -515.71251 -515.71251 -302.56947 212.1527 -194.85389 -925.00722 -515.71251 0 468900 -515.71581 -515.71581 -2.8659151 -3.1207184 -2.6660729 -2.8109541 -515.71581 0 469000 -515.71582 -515.71582 -4.5631518 -8.4877413 -4.2802329 -0.92148115 -515.71582 0 469100 -515.71582 -515.71582 -0.24646328 -0.6373236 -0.47624649 0.37418026 -515.71582 0 469200 -515.71582 -515.71582 0.025611474 0.014233205 0.036225475 0.026375742 -515.71582 0 469300 -515.71582 -515.71582 0.0023188206 0.0031483957 0.0031364946 0.00067157142 -515.71582 0 469302 -515.71582 -515.71582 0.00064022705 0.0063203446 -0.0063485198 0.0019488563 -515.71582 0 Loop time of 0.503247 on 1 procs for 496 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.712508242 -515.71582244 -515.71582244 Force two-norm initial, final = 0.81113 7.54791e-06 Force max component initial, final = 0.731764 5.02132e-06 Final line search alpha, max atom move = 1 5.02132e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41875 | 0.41875 | 0.41875 | 0.0 | 83.21 Neigh | 0.030225 | 0.030225 | 0.030225 | 0.0 | 6.01 Comm | 0.01361 | 0.01361 | 0.01361 | 0.0 | 2.70 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.09 Other | | 0.04011 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 469302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469302 -515.7854 -515.7854 -253.63683 289.55933 -199.80845 -850.66137 -515.7854 0 469400 -515.78843 -515.78843 -1.3332374 -4.150429 3.015502 -2.8647853 -515.78843 0 469500 -515.78844 -515.78844 -0.40296384 -3.223472 -1.1207945 3.135375 -515.78844 0 469600 -515.78844 -515.78844 -0.78180915 -1.5223064 -2.1153656 1.2922445 -515.78844 0 469700 -515.78844 -515.78844 -0.0071165085 0.40249336 -0.20713071 -0.21671217 -515.78844 0 469800 -515.78844 -515.78844 0.035129927 0.01094003 0.046119373 0.048330379 -515.78844 0 469883 -515.78844 -515.78844 0.0020110118 0.006015664 0.00071931484 -0.00070194347 -515.78844 0 Loop time of 0.573695 on 1 procs for 581 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.785402532 -515.78843786 -515.78843786 Force two-norm initial, final = 0.770935 1.05714e-05 Force max component initial, final = 0.672787 4.75591e-06 Final line search alpha, max atom move = 1 4.75591e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48063 | 0.48063 | 0.48063 | 0.0 | 83.78 Neigh | 0.028782 | 0.028782 | 0.028782 | 0.0 | 5.02 Comm | 0.016533 | 0.016533 | 0.016533 | 0.0 | 2.88 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.10 Other | | 0.04709 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 67 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469883 -515.85047 -515.85047 -252.53263 294.46307 -199.32639 -852.73457 -515.85047 0 469900 -515.85256 -515.85256 91.815901 25.236166 189.67719 60.534351 -515.85256 0 470000 -515.85303 -515.85303 -20.744228 -1.1146738 0.46143788 -61.579448 -515.85303 0 470100 -515.85309 -515.85309 -0.51161962 -2.1875627 4.40232 -3.7496162 -515.85309 0 470200 -515.85309 -515.85309 -0.5777832 -0.3198736 -0.63066182 -0.78281417 -515.85309 0 470300 -515.85309 -515.85309 -0.021604135 -0.001551517 -0.021419903 -0.041840985 -515.85309 0 470322 -515.85309 -515.85309 6.6254912e-05 -7.9168753e-05 -0.00010887204 0.00038680553 -515.85309 0 Loop time of 0.466629 on 1 procs for 439 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.850470043 -515.853089199 -515.853089199 Force two-norm initial, final = 0.764092 8.62343e-07 Force max component initial, final = 0.674278 3.05891e-07 Final line search alpha, max atom move = 1 3.05891e-07 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36609 | 0.36609 | 0.36609 | 0.0 | 78.45 Neigh | 0.048289 | 0.048289 | 0.048289 | 0.0 | 10.35 Comm | 0.015069 | 0.015069 | 0.015069 | 0.0 | 3.23 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.09 Other | | 0.03665 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 116 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470322 -515.89826 -515.89826 -152.07658 311.54522 -177.60084 -590.17413 -515.89826 0 470400 -515.89941 -515.89941 -12.640992 -18.802661 -10.61283 -8.5074853 -515.89941 0 470500 -515.89942 -515.89942 3.5813928 2.3607347 2.6665509 5.7168929 -515.89942 0 470600 -515.89942 -515.89942 -0.088080007 -0.067043488 0.072426568 -0.2696231 -515.89942 0 470700 -515.89942 -515.89942 0.045122406 0.019474659 0.039432747 0.076459812 -515.89942 0 470800 -515.89942 -515.89942 -8.7368597e-05 -2.6618046e-05 -4.8522805e-05 -0.00018696494 -515.89942 0 470900 -515.89942 -515.89942 -1.3622969e-08 3.6356958e-08 -1.0386509e-07 2.6639231e-08 -515.89942 0 470946 -515.89942 -515.89942 -2.9757012e-09 -1.4348624e-08 9.339785e-10 4.4875421e-09 -515.89942 0 Loop time of 0.629219 on 1 procs for 624 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.898261224 -515.899419488 -515.899419488 Force two-norm initial, final = 0.566368 1.32142e-11 Force max component initial, final = 0.466566 1.13399e-11 Final line search alpha, max atom move = 1 1.13399e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5298 | 0.5298 | 0.5298 | 0.0 | 84.20 Neigh | 0.026156 | 0.026156 | 0.026156 | 0.0 | 4.16 Comm | 0.017541 | 0.017541 | 0.017541 | 0.0 | 2.79 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.09 Other | | 0.05502 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 59 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 : 470946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470946 -515.91615 -515.91615 -42.390934 268.94853 -135.63396 -260.48738 -515.91615 0 471000 -515.91631 -515.91631 -1.2628365 -1.1463322 -0.99980611 -1.6423711 -515.91631 0 471100 -515.91631 -515.91631 -0.6136309 -0.25279961 -1.0319088 -0.55618432 -515.91631 0 471200 -515.91631 -515.91631 -0.014987945 -0.0022218814 -0.032684539 -0.010057416 -515.91631 0 471300 -515.91631 -515.91631 -9.2685687e-09 -5.9744069e-06 -6.0110399e-07 6.5477052e-06 -515.91631 0 471400 -515.91631 -515.91631 2.4246854e-07 -2.1976141e-06 1.6519892e-06 1.2730305e-06 -515.91631 0 471406 -515.91631 -515.91631 2.1505997e-07 -1.0934758e-06 4.3107256e-07 1.3075831e-06 -515.91631 0 Loop time of 0.438898 on 1 procs for 460 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 = -515.916150909 -515.916314544 -515.916314544 Force two-norm initial, final = 0.318137 1.39647e-09 Force max component initial, final = 0.212594 1.03367e-09 Final line search alpha, max atom move = 1 1.03367e-09 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.378 | 0.378 | 0.378 | 0.0 | 86.12 Neigh | 0.010458 | 0.010458 | 0.010458 | 0.0 | 2.38 Comm | 0.012386 | 0.012386 | 0.012386 | 0.0 | 2.82 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.10 Other | | 0.03753 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 471406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471406 -515.897 -515.897 135.89292 216.07363 -81.657224 273.26237 -515.897 0 471500 -515.89733 -515.89733 1.5867385 1.4399996 5.6154978 -2.2952817 -515.89733 0 471600 -515.89734 -515.89734 1.521008 0.70331412 1.4670077 2.3927021 -515.89734 0 471700 -515.89734 -515.89734 1.7735941 2.1113194 2.7406597 0.46880327 -515.89734 0 471800 -515.89734 -515.89734 -0.025215162 1.0084991 -0.93698872 -0.14715587 -515.89734 0 471900 -515.89734 -515.89734 0.00060904133 -0.00036063016 0.00038018757 0.0018075666 -515.89734 0 472000 -515.89734 -515.89734 0.0010276534 0.0011388978 -0.0021349876 0.00407905 -515.89734 0 472100 -515.89734 -515.89734 -9.2800716e-06 -9.4072921e-06 2.9904155e-05 -4.8337078e-05 -515.89734 0 472200 -515.89734 -515.89734 -5.9475187e-10 2.4682619e-08 -1.1113106e-08 -1.5353769e-08 -515.89734 0 472222 -515.89734 -515.89734 1.2270512e-08 4.8428285e-08 9.5925575e-09 -2.1209306e-08 -515.89734 0 Loop time of 0.800439 on 1 procs for 816 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 = -515.897004016 -515.897337034 -515.897337034 Force two-norm initial, final = 0.297299 7.68509e-11 Force max component initial, final = 0.215997 3.82806e-11 Final line search alpha, max atom move = 1 3.82806e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69097 | 0.69097 | 0.69097 | 0.0 | 86.32 Neigh | 0.01415 | 0.01415 | 0.01415 | 0.0 | 1.77 Comm | 0.02399 | 0.02399 | 0.02399 | 0.0 | 3.00 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.11 Other | | 0.07033 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472222 -515.83997 -515.83997 262.13104 74.932505 -77.90967 789.37027 -515.83997 0 472300 -515.84203 -515.84203 1.6927228 17.566647 -22.931578 10.443099 -515.84203 0 472400 -515.84207 -515.84207 0.11937398 0.14761367 0.1839913 0.026516957 -515.84207 0 472500 -515.84207 -515.84207 0.13009843 0.33678441 -0.021135935 0.074646815 -515.84207 0 472600 -515.84207 -515.84207 0.042321117 -0.068563539 0.15186103 0.043665861 -515.84207 0 472700 -515.84207 -515.84207 -0.00030813068 -0.00032177279 -0.00033823854 -0.00026438072 -515.84207 0 472800 -515.84207 -515.84207 -9.54413e-08 -9.6493876e-08 -1.0136881e-07 -8.8461214e-08 -515.84207 0 472835 -515.84207 -515.84207 1.1077246e-07 3.6408088e-07 -2.9650894e-08 -2.1126057e-09 -515.84207 0 Loop time of 0.606588 on 1 procs for 613 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.839967874 -515.842066157 -515.842066157 Force two-norm initial, final = 0.668401 2.9031e-10 Force max component initial, final = 0.624003 2.87871e-10 Final line search alpha, max atom move = 1 2.87871e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51459 | 0.51459 | 0.51459 | 0.0 | 84.83 Neigh | 0.021712 | 0.021712 | 0.021712 | 0.0 | 3.58 Comm | 0.017482 | 0.017482 | 0.017482 | 0.0 | 2.88 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.10 Other | | 0.0521 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472835 -515.75209 -515.75209 374.62313 -16.032436 -58.830702 1198.7325 -515.75209 0 472900 -515.75685 -515.75685 -107.08962 -109.28604 13.092809 -225.07562 -515.75685 0 473000 -515.75692 -515.75692 -4.4427223 -3.1853034 -3.9306676 -6.212196 -515.75692 0 473100 -515.75692 -515.75692 -1.3444828 -3.9534164 -1.5994725 1.5194406 -515.75692 0 473200 -515.75692 -515.75692 0.23450143 0.24325394 0.38656988 0.073680464 -515.75692 0 473300 -515.75692 -515.75692 0.06077774 -0.43848144 0.37140135 0.24941331 -515.75692 0 473400 -515.75692 -515.75692 -0.00093247741 -0.00078470717 -0.00060427031 -0.0014084548 -515.75692 0 473500 -515.75692 -515.75692 9.8643183e-05 6.5367736e-05 7.8150965e-05 0.00015241085 -515.75692 0 473587 -515.75692 -515.75692 5.055535e-07 1.2708271e-06 9.9404592e-07 -7.4821253e-07 -515.75692 0 Loop time of 1.35434 on 1 procs for 752 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.752088798 -515.756918311 -515.756918311 Force two-norm initial, final = 1.00722 2.33384e-09 Force max component initial, final = 0.947767 1.00515e-09 Final line search alpha, max atom move = 1 1.00515e-09 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1614 | 1.1614 | 1.1614 | 0.0 | 85.75 Neigh | 0.036716 | 0.036716 | 0.036716 | 0.0 | 2.71 Comm | 0.023471 | 0.023471 | 0.023471 | 0.0 | 1.73 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.06 Other | | 0.1319 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 473587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473587 -515.64568 -515.64568 463.07705 -85.306524 -8.8304419 1483.3681 -515.64568 0 473600 -515.65207 -515.65207 -17.914042 -29.955686 42.202684 -65.989124 -515.65207 0 473700 -515.65295 -515.65295 14.605299 23.241712 3.8269955 16.747189 -515.65295 0 473800 -515.65296 -515.65296 -0.4443961 -1.1321498 0.92957823 -1.1306168 -515.65296 0 473900 -515.65296 -515.65296 -0.26479859 -0.42248843 0.20510559 -0.57701293 -515.65296 0 474000 -515.65296 -515.65296 0.63352364 0.014540009 1.378692 0.50733896 -515.65296 0 474100 -515.65296 -515.65296 0.025719616 0.024701697 0.027806481 0.024650668 -515.65296 0 474200 -515.65296 -515.65296 0.00040904609 -0.0010831134 0.001319935 0.00099031669 -515.65296 0 474208 -515.65296 -515.65296 0.0086579471 0.015580373 0.0039289887 0.0064644791 -515.65296 0 Loop time of 1.08234 on 1 procs for 621 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.64568045 -515.652957655 -515.652957655 Force two-norm initial, final = 1.2466 1.43963e-05 Force max component initial, final = 1.17312 1.23279e-05 Final line search alpha, max atom move = 1 1.23279e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8613 | 0.8613 | 0.8613 | 0.0 | 79.58 Neigh | 0.059687 | 0.059687 | 0.059687 | 0.0 | 5.51 Comm | 0.065938 | 0.065938 | 0.065938 | 0.0 | 6.09 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.016411 | 0.016411 | 0.016411 | 0.0 | 1.52 Other | | 0.07886 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 474208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474208 -515.5331 -515.5331 519.84086 -118.3982 33.715605 1644.2052 -515.5331 0 474300 -515.54175 -515.54175 -87.510749 -64.765808 -17.484892 -180.28155 -515.54175 0 474400 -515.5418 -515.5418 -0.44929129 0.21958138 1.501064 -3.0685192 -515.5418 0 474500 -515.54181 -515.54181 -1.4528161 -3.8713523 -3.6154777 3.1283818 -515.54181 0 474600 -515.54181 -515.54181 0.15249303 0.19999358 0.097279249 0.16020627 -515.54181 0 474610 -515.54181 -515.54181 -0.0010405722 -0.0066469179 -0.0048046506 0.0083298519 -515.54181 0 Loop time of 0.846445 on 1 procs for 402 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.533095324 -515.541806156 -515.541806156 Force two-norm initial, final = 1.38121 3.10081e-05 Force max component initial, final = 1.30077 7.29718e-06 Final line search alpha, max atom move = 1 7.29718e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66743 | 0.66743 | 0.66743 | 0.0 | 78.85 Neigh | 0.086469 | 0.086469 | 0.086469 | 0.0 | 10.22 Comm | 0.013173 | 0.013173 | 0.013173 | 0.0 | 1.56 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.05 Other | | 0.07885 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 474610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474610 -515.42423 -515.42423 552.87398 -111.45511 69.323752 1700.7533 -515.42423 0 474700 -515.43323 -515.43323 -15.274892 -67.8889 21.236286 0.8279371 -515.43323 0 474800 -515.43328 -515.43328 -1.5651332 -0.5681155 -3.8464611 -0.28082307 -515.43328 0 474900 -515.43328 -515.43328 1.5964684 2.412854 2.7428935 -0.3663424 -515.43328 0 475000 -515.43328 -515.43328 -0.33651973 -0.86019463 -0.16982448 0.020459924 -515.43328 0 475100 -515.43328 -515.43328 0.12412685 0.039919813 0.21678839 0.11567234 -515.43328 0 475200 -515.43328 -515.43328 0.0033435282 -0.0097961823 0.00473067 0.015096097 -515.43328 0 475282 -515.43328 -515.43328 0.0052851118 -0.0055802838 -0.0073122644 0.028747884 -515.43328 0 Loop time of 0.873204 on 1 procs for 672 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.424225089 -515.433283068 -515.433283068 Force two-norm initial, final = 1.42537 2.44817e-05 Force max component initial, final = 1.34604 2.27498e-05 Final line search alpha, max atom move = 1 2.27498e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70205 | 0.70205 | 0.70205 | 0.0 | 80.40 Neigh | 0.02842 | 0.02842 | 0.02842 | 0.0 | 3.25 Comm | 0.031775 | 0.031775 | 0.031775 | 0.0 | 3.64 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.08 Other | | 0.1102 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 475282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475282 -515.39631 -515.39631 176.59769 58.988066 -66.088821 536.89383 -515.39631 0 475300 -515.39714 -515.39714 -51.695153 -81.035818 37.048003 -111.09765 -515.39714 0 475400 -515.39725 -515.39725 6.1023032 6.146972 6.1940666 5.9658711 -515.39725 0 475500 -515.39726 -515.39726 -0.21806834 -0.53211708 0.31917939 -0.44126734 -515.39726 0 475600 -515.39726 -515.39726 -0.0015357169 -0.0047048999 0.00032955736 -0.00023180816 -515.39726 0 475700 -515.39726 -515.39726 -3.2337121e-06 3.419629e-05 6.2542152e-05 -0.00010643958 -515.39726 0 475702 -515.39726 -515.39726 -0.00049790367 -0.00050478099 -0.00051847856 -0.00047045145 -515.39726 0 Loop time of 0.779757 on 1 procs for 420 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.396310768 -515.397255821 -515.397255821 Force two-norm initial, final = 0.454959 6.91938e-07 Force max component initial, final = 0.425106 4.10595e-07 Final line search alpha, max atom move = 1 4.10595e-07 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67562 | 0.67562 | 0.67562 | 0.0 | 86.65 Neigh | 0.036356 | 0.036356 | 0.036356 | 0.0 | 4.66 Comm | 0.013179 | 0.013179 | 0.013179 | 0.0 | 1.69 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.06 Other | | 0.05403 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475702 -515.28941 -515.28941 517.60057 -98.882964 50.902193 1600.7825 -515.28941 0 475800 -515.29719 -515.29719 -30.202594 1.9650775 -78.460054 -14.112807 -515.29719 0 475900 -515.29722 -515.29722 0.09067655 -0.65092689 0.94096846 -0.01801191 -515.29722 0 476000 -515.29722 -515.29722 -0.11906142 -0.071218136 0.004271677 -0.29023779 -515.29722 0 476100 -515.29722 -515.29722 -0.17442243 -0.059541736 -0.21524436 -0.24848119 -515.29722 0 476200 -515.29722 -515.29722 -0.22636215 -0.15643239 -0.36878614 -0.15386791 -515.29722 0 476300 -515.29722 -515.29722 -0.015638837 -0.011248555 -0.019799444 -0.015868512 -515.29722 0 476346 -515.29722 -515.29722 -0.018883678 -0.01414647 -0.03706875 -0.0054358128 -515.29722 0 Loop time of 1.33136 on 1 procs for 644 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.289411164 -515.297221959 -515.297221959 Force two-norm initial, final = 1.34244 5.80129e-05 Force max component initial, final = 1.26766 2.93654e-05 Final line search alpha, max atom move = 1 2.93654e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0728 | 1.0728 | 1.0728 | 0.0 | 80.58 Neigh | 0.079453 | 0.079453 | 0.079453 | 0.0 | 5.97 Comm | 0.043914 | 0.043914 | 0.043914 | 0.0 | 3.30 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.05 Other | | 0.1343 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 476346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476346 -515.20206 -515.20206 431.5249 -156.86953 33.268084 1418.1761 -515.20206 0 476400 -515.20801 -515.20801 1.8286142 -0.58275058 1.3968839 4.6717093 -515.20801 0 476500 -515.20816 -515.20816 -2.2497126 -1.6909626 1.7308551 -6.7890303 -515.20816 0 476600 -515.20816 -515.20816 0.74335775 -0.53569487 -0.52776976 3.2935379 -515.20816 0 476700 -515.20816 -515.20816 0.12491119 0.14128511 0.075005506 0.15844295 -515.20816 0 476800 -515.20816 -515.20816 -0.070802244 -0.063155651 -0.08416508 -0.065086001 -515.20816 0 476900 -515.20816 -515.20816 -0.12283558 0.15587635 -0.24817755 -0.27620554 -515.20816 0 477000 -515.20816 -515.20816 -0.09284817 -0.26613532 -0.036627387 0.024218198 -515.20816 0 477100 -515.20816 -515.20816 0.0058316508 0.0028136651 -0.00010203439 0.014783322 -515.20816 0 477154 -515.20816 -515.20816 0.00014508521 0.00025752919 0.00041970656 -0.00024198011 -515.20816 0 Loop time of 1.31124 on 1 procs for 808 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.202059402 -515.208160646 -515.208160646 Force two-norm initial, final = 1.1926 3.08184e-06 Force max component initial, final = 1.12349 6.40212e-07 Final line search alpha, max atom move = 1 6.40212e-07 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1596 | 1.1596 | 1.1596 | 0.0 | 88.44 Neigh | 0.055994 | 0.055994 | 0.055994 | 0.0 | 4.27 Comm | 0.024029 | 0.024029 | 0.024029 | 0.0 | 1.83 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.06 Other | | 0.07057 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 477154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477154 -515.12709 -515.12709 383.57828 -116.82591 38.109253 1229.4515 -515.12709 0 477200 -515.13144 -515.13144 8.0762661 -59.584465 57.325278 26.487985 -515.13144 0 477300 -515.13167 -515.13167 -1.0216525 -4.2456634 -0.6139328 1.7946386 -515.13167 0 477400 -515.13167 -515.13167 1.256202 1.6116558 -0.10668153 2.2636316 -515.13167 0 477500 -515.13167 -515.13167 -0.6112896 -0.41568924 -0.87270862 -0.54547094 -515.13167 0 477600 -515.13167 -515.13167 -0.0072788379 -0.051627595 0.069474732 -0.039683651 -515.13167 0 477700 -515.13167 -515.13167 -0.0026048318 -0.0052669835 0.0068004225 -0.0093479345 -515.13167 0 477783 -515.13167 -515.13167 1.8995668e-05 1.1776294e-05 7.4422303e-05 -2.9211594e-05 -515.13167 0 Loop time of 0.760809 on 1 procs for 629 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.127085872 -515.131669348 -515.131669348 Force two-norm initial, final = 1.03193 7.1013e-08 Force max component initial, final = 0.974308 5.8995e-08 Final line search alpha, max atom move = 1 5.8995e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59936 | 0.59936 | 0.59936 | 0.0 | 78.78 Neigh | 0.074904 | 0.074904 | 0.074904 | 0.0 | 9.85 Comm | 0.019043 | 0.019043 | 0.019043 | 0.0 | 2.50 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.09 Other | | 0.06671 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 477783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477783 -515.06593 -515.06593 307.13922 -83.232286 2.7879341 1001.862 -515.06593 0 477800 -515.06855 -515.06855 40.344806 -113.12285 30.608909 203.54836 -515.06855 0 477900 -515.06901 -515.06901 -1.625017 8.8781592 6.3625927 -20.115803 -515.06901 0 478000 -515.06901 -515.06901 -0.28487328 0.54079014 -1.4805826 0.085172588 -515.06901 0 478100 -515.06901 -515.06901 -0.037375277 0.032553218 -0.065639099 -0.07903995 -515.06901 0 478200 -515.06901 -515.06901 0.0049653872 -0.022839099 0.02197583 0.01575943 -515.06901 0 478213 -515.06901 -515.06901 -0.019943455 0.06994631 -0.022195031 -0.10758164 -515.06901 0 Loop time of 0.477225 on 1 procs for 430 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 = -515.065928555 -515.069011818 -515.069011818 Force two-norm initial, final = 0.839455 0.000103403 Force max component initial, final = 0.794193 8.52787e-05 Final line search alpha, max atom move = 1 8.52787e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38163 | 0.38163 | 0.38163 | 0.0 | 79.97 Neigh | 0.042876 | 0.042876 | 0.042876 | 0.0 | 8.98 Comm | 0.014539 | 0.014539 | 0.014539 | 0.0 | 3.05 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.09 Other | | 0.03764 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 478213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478213 -515.01965 -515.01965 236.26799 -30.413808 -29.287712 768.50548 -515.01965 0 478300 -515.02145 -515.02145 -19.716453 -18.527612 -20.695566 -19.926182 -515.02145 0 478400 -515.02149 -515.02149 -0.96023 0.88459388 -3.5226031 -0.24268079 -515.02149 0 478500 -515.02149 -515.02149 -0.60278227 0.17016473 -2.5674343 0.58892275 -515.02149 0 478600 -515.02149 -515.02149 0.16417942 0.29037538 -0.031649958 0.23381286 -515.02149 0 478641 -515.02149 -515.02149 0.00059094726 -0.0010171896 -0.0022541595 0.0050441909 -515.02149 0 Loop time of 0.649168 on 1 procs for 428 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.019651293 -515.02148612 -515.02148612 Force two-norm initial, final = 0.642677 7.76021e-06 Force max component initial, final = 0.609366 3.99956e-06 Final line search alpha, max atom move = 1 3.99956e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55878 | 0.55878 | 0.55878 | 0.0 | 86.08 Neigh | 0.027945 | 0.027945 | 0.027945 | 0.0 | 4.30 Comm | 0.012486 | 0.012486 | 0.012486 | 0.0 | 1.92 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.07 Other | | 0.04943 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 478641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478641 -514.98875 -514.98875 197.6241 58.614422 -21.555534 555.81342 -514.98875 0 478700 -514.9897 -514.9897 59.32893 35.289345 83.361905 59.335539 -514.9897 0 478800 -514.98972 -514.98972 -1.0290285 -1.5635517 -2.3496894 0.82615574 -514.98972 0 478900 -514.98972 -514.98972 -1.2863704 -2.2879526 -0.0034384561 -1.5677202 -514.98972 0 479000 -514.98972 -514.98972 0.1426912 -0.12965102 -0.51693852 1.0746631 -514.98972 0 479100 -514.98972 -514.98972 0.01094398 0.034596139 -0.010807453 0.0090432528 -514.98972 0 479200 -514.98972 -514.98972 -0.0022579968 -0.0032040255 -0.00030203673 -0.0032679283 -514.98972 0 479300 -514.98972 -514.98972 -0.0015250743 -0.0011940101 -0.0041941162 0.00081290345 -514.98972 0 479304 -514.98972 -514.98972 -0.0043284394 -0.0035403897 -0.0076987683 -0.0017461603 -514.98972 0 Loop time of 0.68251 on 1 procs for 663 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 = -514.988745839 -514.989716614 -514.989716614 Force two-norm initial, final = 0.466628 6.9011e-06 Force max component initial, final = 0.440807 6.10694e-06 Final line search alpha, max atom move = 1 6.10694e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57996 | 0.57996 | 0.57996 | 0.0 | 84.97 Neigh | 0.023822 | 0.023822 | 0.023822 | 0.0 | 3.49 Comm | 0.01932 | 0.01932 | 0.01932 | 0.0 | 2.83 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.10 Other | | 0.05856 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479304 -514.97252 -514.97252 82.158689 -26.608642 -16.666219 289.75093 -514.97252 0 479400 -514.97279 -514.97279 0.54404701 -0.89539942 0.2579927 2.2695478 -514.97279 0 479500 -514.97279 -514.97279 0.050453371 0.20290309 0.13310265 -0.18464563 -514.97279 0 479600 -514.97279 -514.97279 0.012836765 0.02954614 -0.013918093 0.022882249 -514.97279 0 479700 -514.97279 -514.97279 0.01821278 0.019431195 0.022363755 0.012843391 -514.97279 0 479718 -514.97279 -514.97279 0.011309273 0.0056592857 0.015435848 0.012832687 -514.97279 0 Loop time of 0.800649 on 1 procs for 414 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.972523274 -514.972792579 -514.972792579 Force two-norm initial, final = 0.243375 2.34027e-05 Force max component initial, final = 0.229835 1.2245e-05 Final line search alpha, max atom move = 1 1.2245e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6591 | 0.6591 | 0.6591 | 0.0 | 82.32 Neigh | 0.029173 | 0.029173 | 0.029173 | 0.0 | 3.64 Comm | 0.027706 | 0.027706 | 0.027706 | 0.0 | 3.46 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.06 Other | | 0.08415 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 479718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479718 -514.96853 -514.96853 15.253008 -7.1641118 -11.972284 64.895419 -514.96853 0 479800 -514.96854 -514.96854 0.19907545 0.60873961 0.39883476 -0.41034802 -514.96854 0 479900 -514.96854 -514.96854 5.9558374e-05 -0.00079370645 -0.0028882473 0.0038606289 -514.96854 0 480000 -514.96854 -514.96854 -9.2537181e-06 0.00020485369 -2.4560474e-05 -0.00020805437 -514.96854 0 480017 -514.96854 -514.96854 4.2368206e-05 4.8653129e-05 4.2828617e-05 3.5622873e-05 -514.96854 0 Loop time of 0.32921 on 1 procs for 299 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.968527966 -514.968542407 -514.968542407 Force two-norm initial, final = 0.0555525 6.93042e-08 Force max component initial, final = 0.05148 3.8596e-08 Final line search alpha, max atom move = 1 3.8596e-08 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28711 | 0.28711 | 0.28711 | 0.0 | 87.21 Neigh | 0.0041625 | 0.0041625 | 0.0041625 | 0.0 | 1.26 Comm | 0.0088656 | 0.0088656 | 0.0088656 | 0.0 | 2.69 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.10 Other | | 0.02866 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480017 -514.97687 -514.97687 -36.830665 42.007085 -7.0392023 -145.45988 -514.97687 0 480100 -514.97693 -514.97693 -2.780529 -0.009863976 -1.8547775 -6.4769454 -514.97693 0 480200 -514.97693 -514.97693 0.41755878 0.84367618 -0.20543445 0.6144346 -514.97693 0 480300 -514.97693 -514.97693 0.14232646 -0.076119713 0.3166593 0.18643978 -514.97693 0 480400 -514.97693 -514.97693 0.014539934 0.025318796 0.028108114 -0.009807107 -514.97693 0 480451 -514.97693 -514.97693 -0.020699992 -0.012722318 -0.03701786 -0.012359799 -514.97693 0 Loop time of 0.490265 on 1 procs for 434 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.97686553 -514.976933201 -514.976933201 Force two-norm initial, final = 0.125842 4.83513e-05 Force max component initial, final = 0.115392 2.9365e-05 Final line search alpha, max atom move = 1 2.9365e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39649 | 0.39649 | 0.39649 | 0.0 | 80.87 Neigh | 0.026046 | 0.026046 | 0.026046 | 0.0 | 5.31 Comm | 0.012342 | 0.012342 | 0.012342 | 0.0 | 2.52 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.10 Other | | 0.05481 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 480451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480451 -514.99798 -514.99798 -126.68967 0.62093194 -2.2906617 -378.39929 -514.99798 0 480500 -514.99843 -514.99843 3.008466 7.5236019 2.7914668 -1.2896706 -514.99843 0 480600 -514.99845 -514.99845 -1.6369483 -4.4326265 -1.9481029 1.4698846 -514.99845 0 480700 -514.99845 -514.99845 -0.46954129 0.60039452 -0.48465956 -1.5243588 -514.99845 0 480800 -514.99845 -514.99845 -0.33913706 -0.37271249 0.39841229 -1.043111 -514.99845 0 480900 -514.99845 -514.99845 0.028155141 0.15495136 -0.046625504 -0.02386043 -514.99845 0 480916 -514.99845 -514.99845 0.008089308 0.014014722 0.0019674628 0.0082857395 -514.99845 0 Loop time of 0.536237 on 1 procs for 465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.997979286 -514.998450975 -514.998450975 Force two-norm initial, final = 0.315641 1.50082e-05 Force max component initial, final = 0.300169 1.11161e-05 Final line search alpha, max atom move = 1 1.11161e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44489 | 0.44489 | 0.44489 | 0.0 | 82.96 Neigh | 0.028069 | 0.028069 | 0.028069 | 0.0 | 5.23 Comm | 0.015875 | 0.015875 | 0.015875 | 0.0 | 2.96 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.10 Other | | 0.04677 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480916 -515.03443 -515.03443 -202.84246 -14.743736 4.8054797 -598.58912 -515.03443 0 481000 -515.0356 -515.0356 7.0763417 13.865787 9.7013516 -2.3381133 -515.0356 0 481100 -515.03562 -515.03562 4.1684817 5.1474668 6.3868108 0.97116761 -515.03562 0 481200 -515.03562 -515.03562 3.645615 5.5345987 4.6599786 0.74226783 -515.03562 0 481300 -515.03563 -515.03563 -0.62947468 0.7737738 0.97140676 -3.6336046 -515.03563 0 481400 -515.03563 -515.03563 0.010289027 0.035520951 -0.00043736771 -0.0042165013 -515.03563 0 481441 -515.03563 -515.03563 0.047258682 0.046315651 0.050550941 0.044909454 -515.03563 0 Loop time of 0.718179 on 1 procs for 525 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.034425394 -515.035631185 -515.035631185 Force two-norm initial, final = 0.499812 8.49927e-05 Force max component initial, final = 0.474783 4.00878e-05 Final line search alpha, max atom move = 1 4.00878e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57985 | 0.57985 | 0.57985 | 0.0 | 80.74 Neigh | 0.066579 | 0.066579 | 0.066579 | 0.0 | 9.27 Comm | 0.018439 | 0.018439 | 0.018439 | 0.0 | 2.57 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.08 Other | | 0.05265 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481441 -515.08642 -515.08642 -239.45411 61.488563 4.2469297 -784.09783 -515.08642 0 481500 -515.08847 -515.08847 6.3191824 6.8107596 7.2687401 4.8780476 -515.08847 0 481600 -515.08852 -515.08852 -0.29726944 -0.12870456 -0.52447365 -0.23863011 -515.08852 0 481700 -515.08852 -515.08852 -1.2347632 0.75219844 -0.40077516 -4.0557128 -515.08852 0 481800 -515.08852 -515.08852 -0.31902942 0.63771789 -1.8240683 0.22926217 -515.08852 0 481900 -515.08852 -515.08852 -0.023278655 -0.086765178 -0.01078935 0.027718564 -515.08852 0 481945 -515.08852 -515.08852 0.0051497483 0.016187119 0.0041895978 -0.004927472 -515.08852 0 Loop time of 0.555877 on 1 procs for 504 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 = -515.086416185 -515.088522965 -515.088522965 Force two-norm initial, final = 0.656912 2.31931e-05 Force max component initial, final = 0.621811 1.28336e-05 Final line search alpha, max atom move = 1 1.28336e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46708 | 0.46708 | 0.46708 | 0.0 | 84.02 Neigh | 0.022304 | 0.022304 | 0.022304 | 0.0 | 4.01 Comm | 0.016495 | 0.016495 | 0.016495 | 0.0 | 2.97 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.09 Other | | 0.04938 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 481945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481945 -515.15284 -515.15284 -318.80809 87.639307 -56.008808 -988.05477 -515.15284 0 482000 -515.15611 -515.15611 -7.8602966 13.967042 -10.984822 -26.56311 -515.15611 0 482100 -515.15624 -515.15624 2.7462958 3.1158881 0.5404257 4.5825735 -515.15624 0 482200 -515.15625 -515.15625 -1.6105923 1.1616577 -2.1025132 -3.8909215 -515.15625 0 482300 -515.15625 -515.15625 -0.18731993 -0.58201657 -0.086987712 0.10704449 -515.15625 0 482400 -515.15625 -515.15625 -0.023796943 -0.076299951 0.20640266 -0.20149353 -515.15625 0 482415 -515.15625 -515.15625 -0.010044028 -0.015005823 0.12245037 -0.13757664 -515.15625 0 Loop time of 1.01113 on 1 procs for 470 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.15283614 -515.156246577 -515.156246577 Force two-norm initial, final = 0.830047 0.000150792 Force max component initial, final = 0.783383 0.000109082 Final line search alpha, max atom move = 1 0.000109082 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78561 | 0.78561 | 0.78561 | 0.0 | 77.70 Neigh | 0.047676 | 0.047676 | 0.047676 | 0.0 | 4.72 Comm | 0.045416 | 0.045416 | 0.045416 | 0.0 | 4.49 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.06 Other | | 0.1318 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 482415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482415 -515.23282 -515.23282 -356.56656 133.08397 -54.412085 -1148.3716 -515.23282 0 482500 -515.23747 -515.23747 -19.199371 -8.5671972 1.4334326 -50.464348 -515.23747 0 482600 -515.23753 -515.23753 7.6444659 9.3356782 1.184146 12.413573 -515.23753 0 482700 -515.23754 -515.23754 -1.1202656 -2.1131202 0.85391595 -2.1015926 -515.23754 0 482800 -515.23754 -515.23754 0.3749782 -1.0032881 1.3974565 0.73076618 -515.23754 0 482900 -515.23754 -515.23754 0.017593634 0.01513671 0.03118186 0.0064623315 -515.23754 0 483000 -515.23754 -515.23754 0.012207861 0.0083980559 0.0050540741 0.023171453 -515.23754 0 483013 -515.23754 -515.23754 -0.0010768865 0.0041613469 -0.0044170064 -0.0029749999 -515.23754 0 Loop time of 1.11168 on 1 procs for 598 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.232818904 -515.237537936 -515.237537936 Force two-norm initial, final = 0.967548 5.9025e-06 Force max component initial, final = 0.910234 3.50004e-06 Final line search alpha, max atom move = 1 3.50004e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84574 | 0.84574 | 0.84574 | 0.0 | 76.08 Neigh | 0.082201 | 0.082201 | 0.082201 | 0.0 | 7.39 Comm | 0.067163 | 0.067163 | 0.067163 | 0.0 | 6.04 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.06 Other | | 0.1158 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 483013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483013 -515.32488 -515.32488 -399.14494 160.1223 -48.174692 -1309.3824 -515.32488 0 483100 -515.33088 -515.33088 7.5190275 17.826097 -19.615882 24.346868 -515.33088 0 483200 -515.33092 -515.33092 1.0220682 0.93483907 0.65164704 1.4797185 -515.33092 0 483300 -515.33092 -515.33092 0.8720991 0.80128763 1.2998357 0.51517399 -515.33092 0 483400 -515.33092 -515.33092 0.090834629 -0.013074958 0.050392796 0.23518605 -515.33092 0 483478 -515.33092 -515.33092 -0.00012917201 7.5052899e-06 0.00021303578 -0.00060805709 -515.33092 0 Loop time of 0.65296 on 1 procs for 465 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.324879894 -515.330920336 -515.330920336 Force two-norm initial, final = 1.10279 5.54318e-07 Force max component initial, final = 1.03753 4.81854e-07 Final line search alpha, max atom move = 1 4.81854e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5035 | 0.5035 | 0.5035 | 0.0 | 77.11 Neigh | 0.062622 | 0.062622 | 0.062622 | 0.0 | 9.59 Comm | 0.027732 | 0.027732 | 0.027732 | 0.0 | 4.25 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.08 Other | | 0.05849 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483478 -515.42736 -515.42736 -520.06487 48.060612 -73.782192 -1534.473 -515.42736 0 483500 -515.43449 -515.43449 13.538283 -2.4505122 -14.277675 57.343038 -515.43449 0 483600 -515.43517 -515.43517 3.0762296 34.061443 8.2385139 -33.071268 -515.43517 0 483700 -515.43519 -515.43519 0.93799985 3.3791622 0.095602768 -0.66076544 -515.43519 0 483800 -515.43519 -515.43519 0.24372158 0.24202867 -0.15631133 0.6454474 -515.43519 0 483900 -515.43519 -515.43519 0.60437828 0.49848952 0.38578096 0.92886436 -515.43519 0 484000 -515.43519 -515.43519 -0.01813964 -0.24173981 0.082370166 0.10495072 -515.43519 0 484100 -515.43519 -515.43519 -0.067434936 -0.11590297 0.021112028 -0.10751386 -515.43519 0 484200 -515.43519 -515.43519 -0.010251216 0.048077024 0.023112873 -0.10194355 -515.43519 0 484263 -515.43519 -515.43519 2.6506851e-05 -7.5102987e-05 0.00010156637 5.3057168e-05 -515.43519 0 Loop time of 0.864043 on 1 procs for 785 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 = -515.427359261 -515.435187823 -515.435187823 Force two-norm initial, final = 1.28042 6.09214e-07 Force max component initial, final = 1.21546 1.30702e-07 Final line search alpha, max atom move = 1 1.30702e-07 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72717 | 0.72717 | 0.72717 | 0.0 | 84.16 Neigh | 0.038174 | 0.038174 | 0.038174 | 0.0 | 4.42 Comm | 0.024969 | 0.024969 | 0.024969 | 0.0 | 2.89 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.10 Other | | 0.07275 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 484263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484263 -515.53975 -515.53975 -637.992 -6.2029862 -54.263747 -1853.5093 -515.53975 0 484300 -515.54926 -515.54926 -88.074669 -40.991901 121.29513 -344.52723 -515.54926 0 484400 -515.55015 -515.55015 4.5526095 7.1450608 6.0096234 0.50314432 -515.55015 0 484500 -515.55015 -515.55015 2.8434172 5.6158013 5.9237272 -3.0092768 -515.55015 0 484600 -515.55015 -515.55015 -0.65474652 -0.46695118 -0.64704012 -0.85024825 -515.55015 0 484700 -515.55016 -515.55016 0.032690623 0.77148224 0.38067363 -1.054084 -515.55016 0 484800 -515.55016 -515.55016 -0.029490969 0.0049669378 0.043981155 -0.137421 -515.55016 0 Loop time of 0.882227 on 1 procs for 537 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.539752054 -515.550155381 -515.550155381 Force two-norm initial, final = 1.53071 0.000140901 Force max component initial, final = 1.46757 0.00010882 Final line search alpha, max atom move = 1 0.00010882 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72312 | 0.72312 | 0.72312 | 0.0 | 81.97 Neigh | 0.053614 | 0.053614 | 0.053614 | 0.0 | 6.08 Comm | 0.048372 | 0.048372 | 0.048372 | 0.0 | 5.48 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.07 Other | | 0.05638 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 484800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484800 -515.65989 -515.65989 -606.87346 6.4628811 -17.761167 -1809.3221 -515.65989 0 484900 -515.66988 -515.66988 16.383433 19.373588 -10.86371 40.640422 -515.66988 0 485000 -515.6699 -515.6699 -2.9840209 -4.6021347 -1.3231658 -3.0267623 -515.6699 0 485100 -515.6699 -515.6699 1.7841291 2.4796487 3.7289303 -0.85619175 -515.6699 0 485200 -515.6699 -515.6699 -0.14859953 -0.13053438 -0.19197802 -0.12328619 -515.6699 0 485300 -515.6699 -515.6699 0.00036489507 0.018297362 -0.010153246 -0.0070494307 -515.6699 0 485400 -515.6699 -515.6699 1.7430907e-05 -0.00014507757 0.0002935131 -9.6142807e-05 -515.6699 0 485421 -515.6699 -515.6699 -2.8857386e-06 -1.8441827e-05 2.034892e-05 -1.0564309e-05 -515.6699 0 Loop time of 1.03961 on 1 procs for 621 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.659885109 -515.669900911 -515.669900911 Force two-norm initial, final = 1.49622 3.70577e-08 Force max component initial, final = 1.43187 1.60967e-08 Final line search alpha, max atom move = 1 1.60967e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86548 | 0.86548 | 0.86548 | 0.0 | 83.25 Neigh | 0.061815 | 0.061815 | 0.061815 | 0.0 | 5.95 Comm | 0.021074 | 0.021074 | 0.021074 | 0.0 | 2.03 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.07 Other | | 0.09038 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 485421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485421 -515.77524 -515.77524 -544.48826 -15.009378 26.111728 -1644.5671 -515.77524 0 485500 -515.78354 -515.78354 -7.5476969 -8.2394992 -2.1535768 -12.250015 -515.78354 0 485600 -515.78364 -515.78364 -4.4431427 2.736866 -5.1897343 -10.87656 -515.78364 0 485700 -515.78365 -515.78365 3.4463579 3.0953172 8.4521667 -1.2084101 -515.78365 0 485800 -515.78365 -515.78365 -1.1446228 -1.9809971 0.0021696176 -1.455041 -515.78365 0 485900 -515.78365 -515.78365 -0.11622008 -0.086116481 -0.16928815 -0.093255607 -515.78365 0 486000 -515.78365 -515.78365 -0.00019773533 -7.9976121e-05 -0.0018464604 0.0013332305 -515.78365 0 486100 -515.78365 -515.78365 5.5023337e-06 -1.49619e-05 -6.4720416e-06 3.7940943e-05 -515.78365 0 486200 -515.78365 -515.78365 -4.7862153e-08 3.1851542e-08 -1.0358007e-07 -7.1857927e-08 -515.78365 0 486213 -515.78365 -515.78365 1.2320858e-07 1.1067986e-07 1.2153238e-07 1.3741349e-07 -515.78365 0 Loop time of 1.42781 on 1 procs for 792 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.775242465 -515.783647003 -515.783647003 Force two-norm initial, final = 1.36239 1.74921e-10 Force max component initial, final = 1.3009 1.08715e-10 Final line search alpha, max atom move = 1 1.08715e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2022 | 1.2022 | 1.2022 | 0.0 | 84.20 Neigh | 0.065903 | 0.065903 | 0.065903 | 0.0 | 4.62 Comm | 0.045469 | 0.045469 | 0.045469 | 0.0 | 3.18 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.07 Other | | 0.113 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 119 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 : 486213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486213 -515.8734 -515.8734 -462.77379 -71.979199 44.080913 -1360.4231 -515.8734 0 486300 -515.87904 -515.87904 128.42957 266.04658 -40.981012 160.22315 -515.87904 0 486400 -515.87915 -515.87915 0.5185183 2.0062763 0.41567082 -0.86639219 -515.87915 0 486500 -515.87915 -515.87915 -0.34520955 0.84848678 -0.82126765 -1.0628478 -515.87915 0 486600 -515.87915 -515.87915 0.18894682 0.43587606 0.12757179 0.0033926019 -515.87915 0 486700 -515.87915 -515.87915 -0.006816605 -0.0030100256 -0.050426935 0.032987146 -515.87915 0 486800 -515.87915 -515.87915 0.001791688 -0.00036768509 0.0075324624 -0.0017897133 -515.87915 0 486833 -515.87915 -515.87915 -0.0060562855 -0.0081498346 -0.0046731709 -0.0053458509 -515.87915 0 Loop time of 0.671526 on 1 procs for 620 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 = -515.873403693 -515.879150326 -515.879150326 Force two-norm initial, final = 1.13019 8.73148e-06 Force max component initial, final = 1.07571 6.44149e-06 Final line search alpha, max atom move = 1 6.44149e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55435 | 0.55435 | 0.55435 | 0.0 | 82.55 Neigh | 0.040115 | 0.040115 | 0.040115 | 0.0 | 5.97 Comm | 0.020125 | 0.020125 | 0.020125 | 0.0 | 3.00 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.09 Other | | 0.05619 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486833 -515.94193 -515.94193 -358.98001 -200.74877 81.095023 -957.28627 -515.94193 0 486900 -515.9447 -515.9447 15.865549 7.9085105 37.881541 1.806595 -515.9447 0 487000 -515.94474 -515.94474 -4.1491799 -7.0068483 -6.4400096 0.99931829 -515.94474 0 487100 -515.94474 -515.94474 0.070630892 1.7796624 -2.5887894 1.0210197 -515.94474 0 487200 -515.94474 -515.94474 0.31404615 0.04088287 0.46993991 0.43131568 -515.94474 0 487300 -515.94474 -515.94474 -0.21087286 -0.52745448 0.08890194 -0.19406603 -515.94474 0 487400 -515.94474 -515.94474 0.0084893682 -0.014765993 0.016059944 0.024174154 -515.94474 0 487478 -515.94474 -515.94474 0.00034592624 0.00011084953 0.00039915073 0.00052777845 -515.94474 0 Loop time of 1.07814 on 1 procs for 645 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.941930675 -515.94474239 -515.94474239 Force two-norm initial, final = 0.812544 6.63446e-07 Force max component initial, final = 0.756707 4.17224e-07 Final line search alpha, max atom move = 1 4.17224e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89018 | 0.89018 | 0.89018 | 0.0 | 82.57 Neigh | 0.083303 | 0.083303 | 0.083303 | 0.0 | 7.73 Comm | 0.021067 | 0.021067 | 0.021067 | 0.0 | 1.95 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.06 Other | | 0.08279 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 108 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487478 -515.973 -515.973 -201.44288 -299.4196 145.48381 -450.39285 -515.973 0 487500 -515.97354 -515.97354 -49.005439 -58.517466 -51.828316 -36.670535 -515.97354 0 487600 -515.97361 -515.97361 -0.10689422 -0.15407045 -0.29831431 0.13170209 -515.97361 0 487700 -515.97361 -515.97361 -0.0057218446 0.05608303 0.0082816201 -0.081530184 -515.97361 0 487800 -515.97361 -515.97361 -0.024299595 -0.036406259 0.011587925 -0.048080449 -515.97361 0 487803 -515.97361 -515.97361 -0.0019958035 0.0013453654 -0.0012507453 -0.0060820304 -515.97361 0 Loop time of 0.318149 on 1 procs for 325 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 = -515.973004592 -515.973610209 -515.973610209 Force two-norm initial, final = 0.456548 6.88016e-06 Force max component initial, final = 0.35594 4.8066e-06 Final line search alpha, max atom move = 1 4.8066e-06 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26421 | 0.26421 | 0.26421 | 0.0 | 83.04 Neigh | 0.019231 | 0.019231 | 0.019231 | 0.0 | 6.04 Comm | 0.0093064 | 0.0093064 | 0.0093064 | 0.0 | 2.93 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.09 Other | | 0.02504 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 487803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487803 -515.96418 -515.96418 -14.926703 -355.56257 223.71408 87.068383 -515.96418 0 487900 -515.96424 -515.96424 -0.032314091 -0.068087709 -0.16937783 0.14052327 -515.96424 0 488000 -515.96424 -515.96424 -0.075854525 -0.10158778 -0.11444515 -0.01153064 -515.96424 0 488100 -515.96424 -515.96424 -0.0012433437 -0.0017729125 -0.0013022112 -0.00065490739 -515.96424 0 488138 -515.96424 -515.96424 -0.00012645191 -4.4237659e-06 0.0001585307 -0.00053346265 -515.96424 0 Loop time of 0.368961 on 1 procs for 335 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.964175035 -515.964241855 -515.964241855 Force two-norm initial, final = 0.34018 9.68013e-07 Force max component initial, final = 0.280962 4.21518e-07 Final line search alpha, max atom move = 1 4.21518e-07 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29715 | 0.29715 | 0.29715 | 0.0 | 80.54 Neigh | 0.0058866 | 0.0058866 | 0.0058866 | 0.0 | 1.60 Comm | 0.022266 | 0.022266 | 0.022266 | 0.0 | 6.03 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.09 Other | | 0.04326 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 488138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488138 -515.92139 -515.92139 150.4689 -383.67629 277.48381 557.5992 -515.92139 0 488200 -515.92237 -515.92237 -0.62237156 28.385927 -5.9373753 -24.315666 -515.92237 0 488300 -515.9224 -515.9224 4.6788689 7.5012443 2.7733053 3.762057 -515.9224 0 488400 -515.9224 -515.9224 0.92936884 1.1739187 0.55104791 1.0631399 -515.9224 0 488500 -515.9224 -515.9224 -0.02530261 0.027624926 -0.14460009 0.04106733 -515.9224 0 488600 -515.9224 -515.9224 0.015830798 0.014121053 0.013173243 0.020198097 -515.9224 0 488637 -515.9224 -515.9224 7.6969852e-05 6.0351951e-05 0.00010666114 6.3896461e-05 -515.9224 0 Loop time of 0.564677 on 1 procs for 499 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.921387506 -515.922397454 -515.922397454 Force two-norm initial, final = 0.597408 3.40088e-07 Force max component initial, final = 0.440606 8.84263e-08 Final line search alpha, max atom move = 1 8.84263e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45202 | 0.45202 | 0.45202 | 0.0 | 80.05 Neigh | 0.041378 | 0.041378 | 0.041378 | 0.0 | 7.33 Comm | 0.014839 | 0.014839 | 0.014839 | 0.0 | 2.63 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.08 Other | | 0.05588 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 488637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488637 -515.85607 -515.85607 276.7832 -372.92024 302.48548 900.78437 -515.85607 0 488700 -515.85846 -515.85846 -34.922413 37.561962 -79.715192 -62.61401 -515.85846 0 488800 -515.8585 -515.8585 2.3373646 5.2256749 1.1679967 0.6184221 -515.8585 0 488900 -515.8585 -515.8585 -0.46895483 -2.0411221 0.5922515 0.04200613 -515.8585 0 489000 -515.8585 -515.8585 0.010218223 0.011023497 -0.0042572938 0.023888466 -515.8585 0 489028 -515.8585 -515.8585 0.00012888674 -0.0048043418 -0.00024446224 0.0054354643 -515.8585 0 Loop time of 0.676372 on 1 procs for 391 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.856065403 -515.858502598 -515.858502598 Force two-norm initial, final = 0.841201 6.65444e-06 Force max component initial, final = 0.711854 4.29498e-06 Final line search alpha, max atom move = 1 4.29498e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56361 | 0.56361 | 0.56361 | 0.0 | 83.33 Neigh | 0.025409 | 0.025409 | 0.025409 | 0.0 | 3.76 Comm | 0.012043 | 0.012043 | 0.012043 | 0.0 | 1.78 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.06 Other | | 0.07481 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 489028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489028 -515.78063 -515.78063 358.22806 -322.6822 301.44354 1095.9228 -515.78063 0 489100 -515.78404 -515.78404 -8.6337737 7.8433776 -20.085527 -13.659172 -515.78404 0 489200 -515.78409 -515.78409 -1.5677379 -4.4045111 -0.19151187 -0.10719077 -515.78409 0 489300 -515.7841 -515.7841 1.0891954 2.3988302 0.19394058 0.67481546 -515.7841 0 489400 -515.7841 -515.7841 -0.8211983 -1.2714398 -0.58583864 -0.60631642 -515.7841 0 489500 -515.7841 -515.7841 -0.014174832 -0.0062290048 0.012158212 -0.048453704 -515.7841 0 489508 -515.7841 -515.7841 -0.0099058688 -0.014693766 -0.011350697 -0.0036731428 -515.7841 0 Loop time of 0.801439 on 1 procs for 480 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.780631453 -515.784095257 -515.784095257 Force two-norm initial, final = 0.9765 1.99631e-05 Force max component initial, final = 0.866213 1.16187e-05 Final line search alpha, max atom move = 1 1.16187e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65895 | 0.65895 | 0.65895 | 0.0 | 82.22 Neigh | 0.063996 | 0.063996 | 0.063996 | 0.0 | 7.99 Comm | 0.02654 | 0.02654 | 0.02654 | 0.0 | 3.31 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.06 Other | | 0.05135 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 489508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489508 -515.7056 -515.7056 400.3358 -237.50606 281.70365 1156.8098 -515.7056 0 489600 -515.70933 -515.70933 -12.767647 -6.6342087 0.764739 -32.433472 -515.70933 0 489700 -515.70935 -515.70935 -5.5913719 -4.9123682 -3.3858306 -8.4759169 -515.70935 0 489800 -515.70935 -515.70935 -0.29491254 -0.15754073 -0.29104652 -0.43615038 -515.70935 0 489900 -515.70935 -515.70935 0.0012526126 -0.013200937 -0.0095196677 0.026478443 -515.70935 0 490000 -515.70935 -515.70935 8.7338648e-05 8.4655013e-05 9.7248166e-05 8.0112764e-05 -515.70935 0 490088 -515.70935 -515.70935 4.5423832e-08 -5.5911431e-07 8.9935395e-07 -2.0396815e-07 -515.70935 0 Loop time of 0.758065 on 1 procs for 580 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.705602825 -515.709352416 -515.709352416 Force two-norm initial, final = 1.00429 1.88946e-09 Force max component initial, final = 0.914546 7.11153e-10 Final line search alpha, max atom move = 1 7.11153e-10 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63408 | 0.63408 | 0.63408 | 0.0 | 83.64 Neigh | 0.04348 | 0.04348 | 0.04348 | 0.0 | 5.74 Comm | 0.020602 | 0.020602 | 0.020602 | 0.0 | 2.72 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.09 Other | | 0.05912 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 490088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490088 -515.63876 -515.63876 414.13649 -122.79309 251.03999 1114.1626 -515.63876 0 490100 -515.6415 -515.6415 188.50821 -151.04874 368.68269 347.89068 -515.6415 0 490200 -515.64215 -515.64215 6.6163194 8.1774021 4.1464464 7.5251095 -515.64215 0 490300 -515.64216 -515.64216 1.2079724 1.9419442 1.3456565 0.33631656 -515.64216 0 490400 -515.64216 -515.64216 0.027026438 -0.068577415 0.12113197 0.028524761 -515.64216 0 490500 -515.64216 -515.64216 -0.00018661931 -0.00021421444 -0.00020822909 -0.0001374144 -515.64216 0 490569 -515.64216 -515.64216 3.3131283e-07 5.6842571e-07 1.3734368e-07 2.8816912e-07 -515.64216 0 Loop time of 0.528727 on 1 procs for 481 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.638757233 -515.642158498 -515.642158498 Force two-norm initial, final = 0.950009 1.07116e-09 Force max component initial, final = 0.881058 4.49655e-10 Final line search alpha, max atom move = 1 4.49655e-10 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43204 | 0.43204 | 0.43204 | 0.0 | 81.71 Neigh | 0.035927 | 0.035927 | 0.035927 | 0.0 | 6.79 Comm | 0.015906 | 0.015906 | 0.015906 | 0.0 | 3.01 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.10 Other | | 0.04425 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 490569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490569 -515.58477 -515.58477 349.42441 -110.64969 194.65144 964.27148 -515.58477 0 490600 -515.58703 -515.58703 -71.582846 -144.00284 -37.818478 -32.927217 -515.58703 0 490700 -515.58724 -515.58724 1.3656999 1.5905811 0.89203884 1.6144798 -515.58724 0 490800 -515.58724 -515.58724 -0.5461618 -0.63948492 -0.56504257 -0.43395792 -515.58724 0 490900 -515.58724 -515.58724 0.00035035956 0.0064712543 -0.010311654 0.004891478 -515.58724 0 490940 -515.58724 -515.58724 3.464497e-05 0.0012716418 -0.0017735164 0.00060580949 -515.58724 0 Loop time of 0.690992 on 1 procs for 371 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.58476983 -515.587244379 -515.587244379 Force two-norm initial, final = 0.817008 1.96835e-06 Force max component initial, final = 0.762736 1.40316e-06 Final line search alpha, max atom move = 1 1.40316e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52864 | 0.52864 | 0.52864 | 0.0 | 76.50 Neigh | 0.032656 | 0.032656 | 0.032656 | 0.0 | 4.73 Comm | 0.048083 | 0.048083 | 0.048083 | 0.0 | 6.96 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.06 Other | | 0.08113 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490940 -515.54411 -515.54411 293.10229 -50.935598 144.58479 785.65767 -515.54411 0 491000 -515.54565 -515.54565 -7.9534819 -11.234019 -8.3041948 -4.3222316 -515.54565 0 491100 -515.54569 -515.54569 1.1988582 0.95000483 0.99953432 1.6470354 -515.54569 0 491200 -515.54569 -515.54569 1.2374254 -0.59337532 2.8450611 1.4605905 -515.54569 0 491300 -515.54569 -515.54569 -0.0026925918 0.0021473241 -0.0022425261 -0.0079825734 -515.54569 0 491370 -515.54569 -515.54569 0.045358504 0.087724662 -0.053470874 0.10182172 -515.54569 0 Loop time of 0.95886 on 1 procs for 430 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.544110041 -515.545692491 -515.545692491 Force two-norm initial, final = 0.658787 0.000115782 Force max component initial, final = 0.621599 8.05572e-05 Final line search alpha, max atom move = 1 8.05572e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73871 | 0.73871 | 0.73871 | 0.0 | 77.04 Neigh | 0.043118 | 0.043118 | 0.043118 | 0.0 | 4.50 Comm | 0.024113 | 0.024113 | 0.024113 | 0.0 | 2.51 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.05 Other | | 0.1523 | | | 15.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 491370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491370 -515.5186 -515.5186 239.98814 27.958827 102.1785 589.82709 -515.5186 0 491400 -515.51935 -515.51935 -89.13105 -94.46345 -29.077111 -143.85259 -515.51935 0 491500 -515.51942 -515.51942 -2.9474852 0.5237542 -7.2554696 -2.1107401 -515.51942 0 491600 -515.51943 -515.51943 -0.46959627 -0.56635567 -0.57016889 -0.27226426 -515.51943 0 491700 -515.51943 -515.51943 -0.14388509 -0.45543218 0.079917162 -0.05614024 -515.51943 0 491800 -515.51943 -515.51943 0.0058958404 0.025412739 0.0097102956 -0.017435513 -515.51943 0 491900 -515.51943 -515.51943 -9.2355798e-05 0.00038627223 -0.0011164184 0.00045307875 -515.51943 0 492000 -515.51943 -515.51943 2.5173746e-08 -2.711892e-07 1.7377496e-07 1.7293547e-07 -515.51943 0 492012 -515.51943 -515.51943 2.7793471e-09 -2.5885995e-07 8.1237051e-07 -5.4517252e-07 -515.51943 0 Loop time of 1.17332 on 1 procs for 642 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.518598828 -515.519425218 -515.519425218 Force two-norm initial, final = 0.490598 9.57708e-10 Force max component initial, final = 0.466755 6.42976e-10 Final line search alpha, max atom move = 1 6.42976e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97635 | 0.97635 | 0.97635 | 0.0 | 83.21 Neigh | 0.056989 | 0.056989 | 0.056989 | 0.0 | 4.86 Comm | 0.022613 | 0.022613 | 0.022613 | 0.0 | 1.93 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.07 Other | | 0.1164 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 492012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492012 -515.50695 -515.50695 112.47268 -39.651917 50.004633 327.06532 -515.50695 0 492100 -515.50718 -515.50718 -0.22638666 -0.011399868 0.63191149 -1.2996716 -515.50718 0 492200 -515.50718 -515.50718 0.83424018 1.3540502 0.57937513 0.56929521 -515.50718 0 492300 -515.50718 -515.50718 0.0061949125 0.0058646554 0.0048743833 0.0078456988 -515.50718 0 492400 -515.50718 -515.50718 -0.0038242858 -9.7031013e-05 -0.0069108484 -0.004464978 -515.50718 0 492500 -515.50718 -515.50718 -4.0623941e-06 -2.4886985e-05 -7.0308796e-06 1.9730682e-05 -515.50718 0 492594 -515.50718 -515.50718 -1.455197e-07 -1.8039624e-08 -1.7699975e-07 -2.4151973e-07 -515.50718 0 Loop time of 1.11137 on 1 procs for 582 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.506954991 -515.50717942 -515.50717942 Force two-norm initial, final = 0.269944 2.41597e-10 Force max component initial, final = 0.258863 1.91151e-10 Final line search alpha, max atom move = 1 1.91151e-10 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93411 | 0.93411 | 0.93411 | 0.0 | 84.05 Neigh | 0.053401 | 0.053401 | 0.053401 | 0.0 | 4.80 Comm | 0.04449 | 0.04449 | 0.04449 | 0.0 | 4.00 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.0046744 | 0.0046744 | 0.0046744 | 0.0 | 0.42 Other | | 0.07458 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 53 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492594 -515.50829 -515.50829 39.453973 33.675981 0.38059274 84.305344 -515.50829 0 492600 -515.50829 -515.50829 7.6819437 3.6981981 11.962948 7.3846853 -515.50829 0 492700 -515.50829 -515.50829 0.088981062 2.7886828 -0.52223567 -1.9995039 -515.50829 0 492800 -515.50829 -515.50829 -0.15301852 -1.5803113 -0.23545895 1.3567147 -515.50829 0 492900 -515.50829 -515.50829 0.37097391 0.12289726 1.0166053 -0.026580877 -515.50829 0 493000 -515.50829 -515.50829 0.21753323 0.010899793 0.34551632 0.29618358 -515.50829 0 493100 -515.50829 -515.50829 0.0003758242 0.00069844198 0.00049812223 -6.9091596e-05 -515.50829 0 493200 -515.50829 -515.50829 2.4003917e-05 1.9097451e-05 -9.7574079e-06 6.2671708e-05 -515.50829 0 493255 -515.50829 -515.50829 -2.6589881e-06 -2.9308294e-06 -2.7299468e-07 -4.7731403e-06 -515.50829 0 Loop time of 0.65561 on 1 procs for 661 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 = -515.508285912 -515.50829448 -515.50829448 Force two-norm initial, final = 0.0723726 4.48625e-09 Force max component initial, final = 0.0667309 3.77811e-09 Final line search alpha, max atom move = 1 3.77811e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57576 | 0.57576 | 0.57576 | 0.0 | 87.82 Neigh | 0.0030451 | 0.0030451 | 0.0030451 | 0.0 | 0.46 Comm | 0.017908 | 0.017908 | 0.017908 | 0.0 | 2.73 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.11 Other | | 0.05808 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493255 -515.52242 -515.52242 -56.530357 78.62594 -49.726794 -198.49022 -515.52242 0 493300 -515.52258 -515.52258 -5.4596235 -5.4579144 -3.174187 -7.7467691 -515.52258 0 493400 -515.52259 -515.52259 -0.10714441 -0.11613464 0.061177938 -0.26647652 -515.52259 0 493500 -515.52259 -515.52259 -0.18664834 -0.050043176 -0.23605075 -0.27385108 -515.52259 0 493600 -515.52259 -515.52259 -0.14519862 -0.030154563 -0.23765183 -0.16778948 -515.52259 0 493700 -515.52259 -515.52259 -0.027094898 -0.016526079 -0.036355346 -0.028403271 -515.52259 0 493800 -515.52259 -515.52259 -3.8375996e-05 -0.00028404588 1.8708357e-05 0.00015020954 -515.52259 0 493896 -515.52259 -515.52259 -5.279162e-07 -2.3376885e-06 1.5653888e-06 -8.1144889e-07 -515.52259 0 Loop time of 1.28768 on 1 procs for 641 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.522417099 -515.522586608 -515.522586608 Force two-norm initial, final = 0.184689 3.04174e-09 Force max component initial, final = 0.157116 1.85027e-09 Final line search alpha, max atom move = 1 1.85027e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0908 | 1.0908 | 1.0908 | 0.0 | 84.71 Neigh | 0.025182 | 0.025182 | 0.025182 | 0.0 | 1.96 Comm | 0.045182 | 0.045182 | 0.045182 | 0.0 | 3.51 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.05 Other | | 0.1258 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 493896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493896 -515.55014 -515.55014 -199.48339 -15.655447 -100.34374 -482.45099 -515.55014 0 493900 -515.5506 -515.5506 -471.01073 -601.0231 -334.64424 -477.36483 -515.5506 0 494000 -515.55094 -515.55094 12.395361 -12.665059 20.640287 29.210855 -515.55094 0 494100 -515.55094 -515.55094 -1.1850144 -2.2969639 -0.0924396 -1.1656399 -515.55094 0 494200 -515.55094 -515.55094 -0.33909156 -0.4235015 -0.30836649 -0.28540667 -515.55094 0 494300 -515.55094 -515.55094 -0.018527878 -0.067007964 0.033338605 -0.021914276 -515.55094 0 494384 -515.55094 -515.55094 -0.00065811567 -0.0005636276 -0.00079934112 -0.00061137828 -515.55094 0 Loop time of 0.892243 on 1 procs for 488 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.550144497 -515.550938718 -515.550938718 Force two-norm initial, final = 0.411102 1.76325e-06 Force max component initial, final = 0.381869 6.32598e-07 Final line search alpha, max atom move = 1 6.32598e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76004 | 0.76004 | 0.76004 | 0.0 | 85.18 Neigh | 0.044059 | 0.044059 | 0.044059 | 0.0 | 4.94 Comm | 0.042058 | 0.042058 | 0.042058 | 0.0 | 4.71 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.06 Other | | 0.04542 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 494384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494384 -515.59171 -515.59171 -226.14068 90.446135 -133.3795 -635.48869 -515.59171 0 494400 -515.5929 -515.5929 7.2205679 -56.511874 94.872639 -16.699061 -515.5929 0 494500 -515.59313 -515.59313 9.407044 3.9310359 6.3428482 17.947248 -515.59313 0 494600 -515.59314 -515.59314 0.27132042 1.5040408 -0.45861072 -0.23146884 -515.59314 0 494700 -515.59314 -515.59314 0.040035535 -0.014423592 0.12461587 0.0099143285 -515.59314 0 494755 -515.59314 -515.59314 -0.019168076 -0.067088082 -0.0091435459 0.018727399 -515.59314 0 Loop time of 0.499767 on 1 procs for 371 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.591713731 -515.593139759 -515.593139759 Force two-norm initial, final = 0.547125 6.528e-05 Force max component initial, final = 0.502926 5.30819e-05 Final line search alpha, max atom move = 1 5.30819e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42759 | 0.42759 | 0.42759 | 0.0 | 85.56 Neigh | 0.026389 | 0.026389 | 0.026389 | 0.0 | 5.28 Comm | 0.012021 | 0.012021 | 0.012021 | 0.0 | 2.41 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.09 Other | | 0.03325 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 494755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494755 -515.64509 -515.64509 -289.60429 94.866092 -180.38875 -783.29022 -515.64509 0 494800 -515.64723 -515.64723 -21.522709 -73.204323 -26.645108 35.281304 -515.64723 0 494900 -515.64732 -515.64732 -15.723439 -4.4870528 -25.31018 -17.373084 -515.64732 0 495000 -515.64732 -515.64732 0.50287113 1.7629142 0.36526214 -0.61956296 -515.64732 0 495100 -515.64732 -515.64732 0.64920278 -0.12023538 1.0996746 0.96816911 -515.64732 0 495200 -515.64732 -515.64732 -0.18963142 -0.26049766 0.043631905 -0.3520285 -515.64732 0 495300 -515.64732 -515.64732 0.0081340869 0.012644688 0.0048025046 0.0069550679 -515.64732 0 495309 -515.64732 -515.64732 0.00029645419 0.00053137597 0.00067072478 -0.0003127382 -515.64732 0 Loop time of 0.85649 on 1 procs for 554 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.645087741 -515.647324625 -515.647324625 Force two-norm initial, final = 0.676272 1.28941e-06 Force max component initial, final = 0.619788 5.30612e-07 Final line search alpha, max atom move = 1 5.30612e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65835 | 0.65835 | 0.65835 | 0.0 | 76.87 Neigh | 0.087481 | 0.087481 | 0.087481 | 0.0 | 10.21 Comm | 0.048198 | 0.048198 | 0.048198 | 0.0 | 5.63 Output | 0.0080037 | 0.0080037 | 0.0080037 | 0.0 | 0.93 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.07 Other | | 0.05383 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495309 -515.70913 -515.70913 -313.86271 142.84024 -216.51243 -867.91595 -515.70913 0 495400 -515.71196 -515.71196 7.9606937 0.69694287 17.083838 6.1013 -515.71196 0 495500 -515.71197 -515.71197 -2.0066827 -0.53721599 -3.9396496 -1.5431825 -515.71197 0 495600 -515.71197 -515.71197 -0.32245726 -0.39695558 -0.10334645 -0.46706973 -515.71197 0 495700 -515.71197 -515.71197 0.024547505 0.11162923 0.089317381 -0.12730409 -515.71197 0 495800 -515.71197 -515.71197 0.023027893 0.14731504 0.0086045383 -0.086835896 -515.71197 0 495900 -515.71197 -515.71197 0.017462215 0.0059156085 0.024914163 0.021556875 -515.71197 0 495917 -515.71197 -515.71197 -0.0037843235 -0.0042152963 -0.023873324 0.01673565 -515.71197 0 Loop time of 1.08262 on 1 procs for 608 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.709132661 -515.711966667 -515.711966667 Force two-norm initial, final = 0.757489 2.51676e-05 Force max component initial, final = 0.686595 1.88821e-05 Final line search alpha, max atom move = 1 1.88821e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89434 | 0.89434 | 0.89434 | 0.0 | 82.61 Neigh | 0.086276 | 0.086276 | 0.086276 | 0.0 | 7.97 Comm | 0.034072 | 0.034072 | 0.034072 | 0.0 | 3.15 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.07 Other | | 0.06706 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495917 -515.77832 -515.77832 -283.73134 244.12995 -235.49075 -859.8332 -515.77832 0 496000 -515.78119 -515.78119 -3.1254241 2.3894418 -7.4941307 -4.2715832 -515.78119 0 496100 -515.78123 -515.78123 0.56927996 0.6151505 0.25465089 0.8380385 -515.78123 0 496200 -515.78123 -515.78123 0.036917857 0.024955431 0.032140614 0.053657525 -515.78123 0 496300 -515.78123 -515.78123 0.043306974 0.03988204 0.029041461 0.060997422 -515.78123 0 496400 -515.78123 -515.78123 0.00013526128 0.00020653495 9.3964451e-06 0.00018985244 -515.78123 0 496426 -515.78123 -515.78123 2.638322e-06 2.2823904e-06 3.0292118e-06 2.6033638e-06 -515.78123 0 Loop time of 0.898379 on 1 procs for 509 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.778320722 -515.781232581 -515.781232581 Force two-norm initial, final = 0.772688 3.8191e-09 Force max component initial, final = 0.680037 2.39543e-09 Final line search alpha, max atom move = 1 2.39543e-09 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6535 | 0.6535 | 0.6535 | 0.0 | 72.74 Neigh | 0.12594 | 0.12594 | 0.12594 | 0.0 | 14.02 Comm | 0.047542 | 0.047542 | 0.047542 | 0.0 | 5.29 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.07 Other | | 0.07066 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 496426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496426 -515.84456 -515.84456 -230.23677 318.27784 -245.43515 -763.553 -515.84456 0 496500 -515.84704 -515.84704 -9.8990755 -3.7482348 -19.50717 -6.4418214 -515.84704 0 496600 -515.84708 -515.84708 -5.4666635 -6.3165777 -3.9763546 -6.1070581 -515.84708 0 496700 -515.84708 -515.84708 -0.24762135 0.044658959 -0.28672487 -0.50079812 -515.84708 0 496800 -515.84708 -515.84708 -0.03489121 0.12535658 -0.076173841 -0.15385637 -515.84708 0 496879 -515.84708 -515.84708 -0.036329437 -0.050428983 -0.0095011361 -0.049058193 -515.84708 0 Loop time of 0.763291 on 1 procs for 453 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.844557504 -515.847082756 -515.847082756 Force two-norm initial, final = 0.720037 6.7965e-05 Force max component initial, final = 0.603757 3.98598e-05 Final line search alpha, max atom move = 1 3.98598e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57818 | 0.57818 | 0.57818 | 0.0 | 75.75 Neigh | 0.078659 | 0.078659 | 0.078659 | 0.0 | 10.31 Comm | 0.017436 | 0.017436 | 0.017436 | 0.0 | 2.28 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.08 Other | | 0.08827 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 496879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496879 -515.89964 -515.89964 -211.41725 326.09934 -247.62077 -712.73033 -515.89964 0 496900 -515.9012 -515.9012 -14.225742 -46.673024 -5.8278674 9.8236636 -515.9012 0 497000 -515.90148 -515.90148 -0.79398548 7.7892232 -0.622865 -9.5483146 -515.90148 0 497100 -515.90149 -515.90149 -2.5123177 -1.824025 -1.9568594 -3.7560687 -515.90149 0 497200 -515.90149 -515.90149 0.19816404 -0.36656151 1.0735961 -0.11254245 -515.90149 0 497300 -515.90149 -515.90149 0.0013381575 -0.00090146605 -0.0021596587 0.0070755971 -515.90149 0 497400 -515.90149 -515.90149 -0.00027620091 -0.00012725456 -0.00017260054 -0.00052874763 -515.90149 0 497461 -515.90149 -515.90149 2.9502214e-06 -8.5641683e-07 -5.3482196e-05 6.3189277e-05 -515.90149 0 Loop time of 0.956409 on 1 procs for 582 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.899637827 -515.901487569 -515.901487569 Force two-norm initial, final = 0.676642 6.91841e-08 Force max component initial, final = 0.563457 4.99599e-08 Final line search alpha, max atom move = 1 4.99599e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71113 | 0.71113 | 0.71113 | 0.0 | 74.35 Neigh | 0.13457 | 0.13457 | 0.13457 | 0.0 | 14.07 Comm | 0.018694 | 0.018694 | 0.018694 | 0.0 | 1.95 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.06 Other | | 0.09132 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 497461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497461 -515.93327 -515.93327 -96.592034 339.90739 -225.56832 -404.11517 -515.93327 0 497500 -515.93379 -515.93379 -65.220207 -115.92787 -43.536449 -36.196303 -515.93379 0 497600 -515.93383 -515.93383 -3.3378588 -3.4818174 -4.7232114 -1.8085474 -515.93383 0 497700 -515.93383 -515.93383 -0.077951297 0.89866984 -1.7122075 0.57968376 -515.93383 0 497800 -515.93383 -515.93383 -0.028511601 -0.1519552 -0.065068094 0.13148849 -515.93383 0 497900 -515.93383 -515.93383 -0.010238673 -0.0075399434 0.022037629 -0.045213703 -515.93383 0 497996 -515.93383 -515.93383 1.2764555e-05 5.1383573e-06 3.3726887e-06 2.9782619e-05 -515.93383 0 Loop time of 0.926898 on 1 procs for 535 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.933269045 -515.933829314 -515.933829314 Force two-norm initial, final = 0.465377 4.25235e-08 Force max component initial, final = 0.319423 2.35427e-08 Final line search alpha, max atom move = 1 2.35427e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76842 | 0.76842 | 0.76842 | 0.0 | 82.90 Neigh | 0.041426 | 0.041426 | 0.041426 | 0.0 | 4.47 Comm | 0.032379 | 0.032379 | 0.032379 | 0.0 | 3.49 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.06 Other | | 0.08399 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497996 -515.93386 -515.93386 21.88452 290.03568 -181.76307 -42.619043 -515.93386 0 498000 -515.93389 -515.93389 44.58128 62.582637 49.252439 21.908763 -515.93389 0 498100 -515.93389 -515.93389 -0.040370183 -0.16065606 0.00086614107 0.038679371 -515.93389 0 498200 -515.93389 -515.93389 -0.0034598822 -0.0023029691 -0.0054601268 -0.0026165508 -515.93389 0 498222 -515.93389 -515.93389 -0.00028793086 -0.0027739168 -1.2889498e-05 0.0019230137 -515.93389 0 Loop time of 0.230321 on 1 procs for 226 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 = -515.933862952 -515.933892219 -515.933892219 Force two-norm initial, final = 0.273024 2.77488e-06 Force max component initial, final = 0.229235 2.19214e-06 Final line search alpha, max atom move = 1 2.19214e-06 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20126 | 0.20126 | 0.20126 | 0.0 | 87.38 Neigh | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.49 Comm | 0.0064383 | 0.0064383 | 0.0064383 | 0.0 | 2.80 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.10 Other | | 0.02121 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498222 -515.8963 -515.8963 216.22456 246.14285 -110.84784 513.37867 -515.8963 0 498300 -515.89729 -515.89729 -23.386415 -40.953439 -16.093196 -13.112609 -515.89729 0 498400 -515.8973 -515.8973 -0.86914913 1.6102877 -3.5305453 -0.68718981 -515.8973 0 498500 -515.8973 -515.8973 1.2076242 0.39868219 1.137018 2.0871725 -515.8973 0 498600 -515.8973 -515.8973 -0.099128088 1.1164379 -0.85183758 -0.56198455 -515.8973 0 498700 -515.8973 -515.8973 0.0034806238 0.017669288 0.0035753287 -0.010802746 -515.8973 0 498800 -515.8973 -515.8973 -0.0047211757 -0.0036479516 -0.0075300775 -0.0029854981 -515.8973 0 498900 -515.8973 -515.8973 0.0015231909 0.0026356271 -0.00099360539 0.002927551 -515.8973 0 499000 -515.8973 -515.8973 -1.9378173e-06 -2.0276314e-06 -2.1786321e-06 -1.6071885e-06 -515.8973 0 499055 -515.8973 -515.8973 5.9454847e-07 1.0076433e-06 7.3846671e-07 3.7535371e-08 -515.8973 0 Loop time of 1.28399 on 1 procs for 833 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.896296612 -515.89730058 -515.89730058 Force two-norm initial, final = 0.48418 9.96813e-10 Force max component initial, final = 0.405763 7.96491e-10 Final line search alpha, max atom move = 1 7.96491e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0766 | 1.0766 | 1.0766 | 0.0 | 83.85 Neigh | 0.040918 | 0.040918 | 0.040918 | 0.0 | 3.19 Comm | 0.025002 | 0.025002 | 0.025002 | 0.0 | 1.95 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.07 Other | | 0.1404 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 499055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499055 -515.82351 -515.82351 333.65302 108.65633 -85.603141 977.90586 -515.82351 0 499100 -515.82679 -515.82679 -22.576058 -79.800011 -27.704668 39.776505 -515.82679 0 499200 -515.82692 -515.82692 -2.6372153 -28.141621 22.362275 -2.1322995 -515.82692 0 499300 -515.82693 -515.82693 0.2709002 0.17991658 0.94603008 -0.31324605 -515.82693 0 499400 -515.82693 -515.82693 0.043161592 0.068288665 0.035943919 0.025252192 -515.82693 0 499500 -515.82693 -515.82693 0.00087129857 0.00014026508 0.0014522923 0.0010213383 -515.82693 0 499593 -515.82693 -515.82693 -1.4903211e-06 -9.4925515e-07 -1.9692125e-06 -1.5524955e-06 -515.82693 0 Loop time of 0.630229 on 1 procs for 538 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 = -515.823508818 -515.826928816 -515.826928816 Force two-norm initial, final = 0.830717 2.40727e-09 Force max component initial, final = 0.773023 1.55705e-09 Final line search alpha, max atom move = 1 1.55705e-09 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50513 | 0.50513 | 0.50513 | 0.0 | 80.15 Neigh | 0.050739 | 0.050739 | 0.050739 | 0.0 | 8.05 Comm | 0.019587 | 0.019587 | 0.019587 | 0.0 | 3.11 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.10 Other | | 0.05403 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 499593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499593 -515.72425 -515.72425 427.26441 -7.5981682 -40.50655 1329.8979 -515.72425 0 499600 -515.72861 -515.72861 89.825266 -155.47071 -139.06497 564.01148 -515.72861 0 499700 -515.73045 -515.73045 -21.606502 -21.363048 -13.60222 -29.854237 -515.73045 0 499800 -515.73047 -515.73047 -2.2113686 -2.4032729 -2.6398862 -1.5909467 -515.73047 0 499900 -515.73047 -515.73047 -0.30344429 0.38368807 -0.56044804 -0.73357291 -515.73047 0 500000 -515.73047 -515.73047 0.00019654234 0.050874273 0.00044318275 -0.050727829 -515.73047 0 500100 -515.73047 -515.73047 0.0030002365 0.0029694555 0.002906833 0.0031244211 -515.73047 0 500200 -515.73047 -515.73047 1.8111553e-06 7.2438669e-06 9.6547941e-06 -1.1465195e-05 -515.73047 0 500300 -515.73047 -515.73047 1.7705064e-09 -1.6802773e-08 -1.3020421e-08 3.5134713e-08 -515.73047 0 500357 -515.73047 -515.73047 7.3258676e-08 3.0146402e-08 1.2998368e-07 5.9645947e-08 -515.73047 0 Loop time of 1.15869 on 1 procs for 764 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.724250901 -515.730468571 -515.730468571 Force two-norm initial, final = 1.12059 1.16215e-10 Force max component initial, final = 1.05151 1.02806e-10 Final line search alpha, max atom move = 1 1.02806e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98851 | 0.98851 | 0.98851 | 0.0 | 85.31 Neigh | 0.03881 | 0.03881 | 0.03881 | 0.0 | 3.35 Comm | 0.052914 | 0.052914 | 0.052914 | 0.0 | 4.57 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.09 Other | | 0.0772 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 500357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500357 -515.61097 -515.61097 497.16056 -71.848707 -32.01104 1595.3414 -515.61097 0 500400 -515.61912 -515.61912 -43.311448 -2.9214847 -124.24326 -2.769594 -515.61912 0 500500 -515.61944 -515.61944 1.552715 16.455792 -4.927967 -6.8696796 -515.61944 0 500600 -515.61944 -515.61944 1.2553628 1.9516664 0.26871827 1.5457036 -515.61944 0 500700 -515.61944 -515.61944 -0.28857815 0.1297843 0.53637046 -1.5318892 -515.61944 0 500800 -515.61944 -515.61944 -0.0027368668 -0.0087216293 -0.007972728 0.0084837568 -515.61944 0 500844 -515.61944 -515.61944 -0.0021582587 -0.011225032 0.03178421 -0.027033954 -515.61944 0 Loop time of 1.04559 on 1 procs for 487 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.610973156 -515.619443539 -515.619443539 Force two-norm initial, final = 1.34122 3.43683e-05 Force max component initial, final = 1.2618 2.51481e-05 Final line search alpha, max atom move = 1 2.51481e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83671 | 0.83671 | 0.83671 | 0.0 | 80.02 Neigh | 0.11663 | 0.11663 | 0.11663 | 0.0 | 11.15 Comm | 0.024287 | 0.024287 | 0.024287 | 0.0 | 2.32 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.01672 | 0.01672 | 0.01672 | 0.0 | 1.60 Other | | 0.05114 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 138 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 : 500844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500844 -515.49507 -515.49507 556.74821 -97.411497 18.970227 1748.6859 -515.49507 0 500900 -515.50452 -515.50452 -47.620069 -173.22705 -47.252088 77.618934 -515.50452 0 501000 -515.50478 -515.50478 -2.767426 6.5123534 10.306024 -25.120656 -515.50478 0 501100 -515.50481 -515.50481 2.8284119 6.1644772 -1.0909867 3.4117452 -515.50481 0 501200 -515.50482 -515.50482 1.2521607 -2.8179207 1.4559236 5.1184792 -515.50482 0 501300 -515.50482 -515.50482 0.075611259 0.0070226539 0.29668213 -0.076871007 -515.50482 0 501400 -515.50482 -515.50482 0.066952584 0.16642526 -0.12452723 0.15895973 -515.50482 0 501484 -515.50482 -515.50482 -0.0057506388 -0.034211901 0.0048624137 0.01209757 -515.50482 0 Loop time of 1.21436 on 1 procs for 640 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.495065806 -515.504815754 -515.504815754 Force two-norm initial, final = 1.46612 3.03572e-05 Force max component initial, final = 1.3836 2.70853e-05 Final line search alpha, max atom move = 1 2.70853e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97877 | 0.97877 | 0.97877 | 0.0 | 80.60 Neigh | 0.086731 | 0.086731 | 0.086731 | 0.0 | 7.14 Comm | 0.039789 | 0.039789 | 0.039789 | 0.0 | 3.28 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.06 Other | | 0.1082 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 140 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 : 501484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501484 -515.38595 -515.38595 572.89893 -88.26763 54.126161 1752.8383 -515.38595 0 501500 -515.3938 -515.3938 -31.974164 -109.06709 17.640209 -4.4956079 -515.3938 0 501600 -515.39511 -515.39511 25.021555 17.288655 44.746987 13.029023 -515.39511 0 501700 -515.39519 -515.39519 0.49729302 0.051617277 0.34562336 1.0946384 -515.39519 0 501800 -515.39519 -515.39519 -0.022076022 0.024085734 -0.034422552 -0.055891249 -515.39519 0 501900 -515.39519 -515.39519 0.0079703504 0.010065816 0.0046973496 0.0091478856 -515.39519 0 502000 -515.39519 -515.39519 6.5583544e-06 0.00010768801 -4.9937144e-05 -3.8075802e-05 -515.39519 0 502100 -515.39519 -515.39519 3.6155679e-07 6.1902174e-07 1.3478663e-07 3.30862e-07 -515.39519 0 502114 -515.39519 -515.39519 -4.6819286e-08 -5.7223665e-08 -4.3974242e-08 -3.9259951e-08 -515.39519 0 Loop time of 0.668058 on 1 procs for 630 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.385950248 -515.395190003 -515.395190003 Force two-norm initial, final = 1.46725 1.02721e-10 Force max component initial, final = 1.38749 4.5321e-11 Final line search alpha, max atom move = 1 4.5321e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5493 | 0.5493 | 0.5493 | 0.0 | 82.22 Neigh | 0.041749 | 0.041749 | 0.041749 | 0.0 | 6.25 Comm | 0.020219 | 0.020219 | 0.020219 | 0.0 | 3.03 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.09 Other | | 0.05601 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 502114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502114 -515.36241 -515.36241 158.28795 60.660139 -54.693684 468.89738 -515.36241 0 502200 -515.36314 -515.36314 -20.635356 -21.753482 -15.792274 -24.360311 -515.36314 0 502300 -515.36314 -515.36314 -1.4853466 -0.8836104 -1.1022381 -2.4701914 -515.36314 0 502400 -515.36314 -515.36314 0.97341502 0.39053817 0.95790643 1.5718005 -515.36314 0 502500 -515.36314 -515.36314 0.017335062 0.010108752 0.018162253 0.023734183 -515.36314 0 502600 -515.36314 -515.36314 0.00058947914 -0.0036476656 0.0010134279 0.0044026751 -515.36314 0 502604 -515.36314 -515.36314 0.00067642634 0.0002100992 0.00013950526 0.0016796746 -515.36314 0 Loop time of 0.632108 on 1 procs for 490 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.36240699 -515.363144826 -515.363144826 Force two-norm initial, final = 0.398523 1.42539e-06 Force max component initial, final = 0.371322 1.33012e-06 Final line search alpha, max atom move = 1 1.33012e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54049 | 0.54049 | 0.54049 | 0.0 | 85.51 Neigh | 0.018256 | 0.018256 | 0.018256 | 0.0 | 2.89 Comm | 0.0149 | 0.0149 | 0.0149 | 0.0 | 2.36 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.09 Other | | 0.05779 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 502604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502604 -515.25482 -515.25482 499.27546 -139.6614 21.723939 1615.7638 -515.25482 0 502700 -515.26267 -515.26267 -7.7012313 -14.278016 -2.746866 -6.0788117 -515.26267 0 502800 -515.26272 -515.26272 -4.9682665 -7.7342444 -2.9768089 -4.1937461 -515.26272 0 502900 -515.26272 -515.26272 1.4009325 1.2866519 1.7158352 1.2003104 -515.26272 0 503000 -515.26272 -515.26272 -0.30398829 -0.6557187 -0.54437994 0.28813378 -515.26272 0 503100 -515.26272 -515.26272 -0.70875949 0.090001736 -1.1236333 -1.0926469 -515.26272 0 503200 -515.26272 -515.26272 -0.27833926 -0.74849233 -0.13334725 0.046821809 -515.26272 0 503300 -515.26272 -515.26272 -0.10910819 -0.1303197 -0.1557086 -0.041296276 -515.26272 0 503400 -515.26272 -515.26272 -0.00090622871 0.0052352026 -0.00023892967 -0.007714959 -515.26272 0 503500 -515.26272 -515.26272 -3.0877162e-05 3.0093699e-05 -2.8612647e-05 -9.4112539e-05 -515.26272 0 503600 -515.26272 -515.26272 -1.9414019e-07 8.1373032e-07 -6.5360899e-07 -7.4254192e-07 -515.26272 0 503624 -515.26272 -515.26272 -1.1085076e-07 -1.3206295e-07 -9.1281392e-08 -1.0920793e-07 -515.26272 0 Loop time of 1.09486 on 1 procs for 1020 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 = -515.254820787 -515.262718245 -515.262718245 Force two-norm initial, final = 1.35621 1.54355e-10 Force max component initial, final = 1.27969 1.04646e-10 Final line search alpha, max atom move = 1 1.04646e-10 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92381 | 0.92381 | 0.92381 | 0.0 | 84.38 Neigh | 0.040969 | 0.040969 | 0.040969 | 0.0 | 3.74 Comm | 0.031081 | 0.031081 | 0.031081 | 0.0 | 2.84 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.10 Other | | 0.09769 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 503624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503624 -515.16748 -515.16748 438.27508 -147.15285 23.202668 1438.7754 -515.16748 0 503700 -515.1736 -515.1736 10.482643 -54.451926 44.104431 41.795425 -515.1736 0 503800 -515.17371 -515.17371 1.4737353 0.99703594 -2.5723018 5.9964718 -515.17371 0 503900 -515.17371 -515.17371 -3.4334128 -4.6502115 -6.2234861 0.57345922 -515.17371 0 504000 -515.17371 -515.17371 0.041061739 0.14955024 -0.26475201 0.23838698 -515.17371 0 504100 -515.17371 -515.17371 0.0044613213 0.0044438426 0.026392328 -0.017452206 -515.17371 0 504126 -515.17371 -515.17371 0.0060303455 0.0063303172 -0.0026737395 0.014434459 -515.17371 0 Loop time of 1.05719 on 1 procs for 502 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.167484198 -515.173712875 -515.173712875 Force two-norm initial, final = 1.20832 1.27159e-05 Force max component initial, final = 1.13995 1.14356e-05 Final line search alpha, max atom move = 1 1.14356e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92275 | 0.92275 | 0.92275 | 0.0 | 87.28 Neigh | 0.0594 | 0.0594 | 0.0594 | 0.0 | 5.62 Comm | 0.017082 | 0.017082 | 0.017082 | 0.0 | 1.62 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.05 Other | | 0.05732 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 504126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504126 -515.09319 -515.09319 387.61773 -107.61539 30.606613 1239.862 -515.09319 0 504200 -515.09776 -515.09776 5.1362954 19.425253 -1.3368894 -2.6794769 -515.09776 0 504300 -515.09782 -515.09782 -5.5545733 -3.5570674 -10.026157 -3.0804956 -515.09782 0 504400 -515.09782 -515.09782 1.3786469 -2.3280634 1.6776619 4.7863421 -515.09782 0 504500 -515.09782 -515.09782 0.53412252 0.55049012 0.59891357 0.45296388 -515.09782 0 504600 -515.09782 -515.09782 -0.13701546 -0.3948409 -0.31943748 0.303232 -515.09782 0 504700 -515.09782 -515.09782 -0.13745878 -0.10252697 -0.15428571 -0.15556367 -515.09782 0 504800 -515.09782 -515.09782 -0.00018162828 0.0001638671 -5.7704242e-05 -0.00065104769 -515.09782 0 504900 -515.09782 -515.09782 -1.8473248e-08 5.965404e-07 6.1847022e-07 -1.2704304e-06 -515.09782 0 504918 -515.09782 -515.09782 3.7264012e-07 3.5667704e-08 7.1947492e-07 3.6277775e-07 -515.09782 0 Loop time of 1.31654 on 1 procs for 792 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.093189956 -515.097819378 -515.097819378 Force two-norm initial, final = 1.03942 1.11065e-09 Force max component initial, final = 0.982689 5.70411e-10 Final line search alpha, max atom move = 1 5.70411e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1266 | 1.1266 | 1.1266 | 0.0 | 85.58 Neigh | 0.063038 | 0.063038 | 0.063038 | 0.0 | 4.79 Comm | 0.036949 | 0.036949 | 0.036949 | 0.0 | 2.81 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.07 Other | | 0.08884 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 504918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504918 -515.03282 -515.03282 334.75289 -54.260285 34.954165 1023.5648 -515.03282 0 505000 -515.03596 -515.03596 -41.961524 -65.442381 -0.23516272 -60.207028 -515.03596 0 505100 -515.036 -515.036 -0.27653725 0.61633946 -1.7318087 0.28585748 -515.036 0 505200 -515.036 -515.036 -0.2821047 -1.6733666 1.5425381 -0.71548559 -515.036 0 505300 -515.036 -515.036 -0.40725648 -0.45249771 -0.48451008 -0.28476167 -515.036 0 505400 -515.036 -515.036 -5.869642e-05 -0.0019491788 -0.0013001366 0.0030732262 -515.036 0 505478 -515.036 -515.036 -0.00089282694 -0.0015519486 -0.00014467111 -0.00098186115 -515.036 0 Loop time of 0.636368 on 1 procs for 560 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 = -515.032824037 -515.036000423 -515.036000423 Force two-norm initial, final = 0.856106 1.46603e-06 Force max component initial, final = 0.81151 1.2308e-06 Final line search alpha, max atom move = 1 1.2308e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52124 | 0.52124 | 0.52124 | 0.0 | 81.91 Neigh | 0.039764 | 0.039764 | 0.039764 | 0.0 | 6.25 Comm | 0.019065 | 0.019065 | 0.019065 | 0.0 | 3.00 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.10 Other | | 0.05557 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 505478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505478 -514.98695 -514.98695 261.91989 -4.5781863 4.0944665 786.24339 -514.98695 0 505500 -514.98867 -514.98867 87.08588 -16.97499 236.99221 41.240424 -514.98867 0 505600 -514.98886 -514.98886 -0.75055796 4.5779515 3.6184247 -10.44805 -514.98886 0 505700 -514.98886 -514.98886 3.3661045 0.51133397 2.347867 7.2391126 -514.98886 0 505800 -514.98886 -514.98886 -1.2092052 -1.1890369 -2.4588269 0.020248135 -514.98886 0 505900 -514.98886 -514.98886 0.82407656 1.5487934 0.12786366 0.79557262 -514.98886 0 506000 -514.98886 -514.98886 0.65339585 0.72603904 0.1352132 1.0989353 -514.98886 0 506100 -514.98886 -514.98886 0.070122009 0.05618226 0.028890488 0.12529328 -514.98886 0 506163 -514.98886 -514.98886 -0.024428408 -0.014784159 -0.0037420029 -0.054759061 -514.98886 0 Loop time of 0.979791 on 1 procs for 685 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.986951008 -514.988861718 -514.988861718 Force two-norm initial, final = 0.656317 4.85392e-05 Force max component initial, final = 0.623525 4.3426e-05 Final line search alpha, max atom move = 1 4.3426e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79047 | 0.79047 | 0.79047 | 0.0 | 80.68 Neigh | 0.060164 | 0.060164 | 0.060164 | 0.0 | 6.14 Comm | 0.022568 | 0.022568 | 0.022568 | 0.0 | 2.30 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.08 Other | | 0.1057 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506163 -514.95646 -514.95646 194.00157 61.115686 -29.579398 550.46842 -514.95646 0 506200 -514.95736 -514.95736 -29.367077 -71.983016 -28.01064 11.892425 -514.95736 0 506300 -514.95741 -514.95741 1.7201763 8.0813148 -2.546989 -0.37379694 -514.95741 0 506400 -514.95741 -514.95741 -0.32171229 -0.77906755 0.59816504 -0.78423436 -514.95741 0 506458 -514.95741 -514.95741 -0.01476624 -0.004584751 -0.03286825 -0.006845719 -514.95741 0 Loop time of 0.468884 on 1 procs for 295 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.956461214 -514.957414304 -514.957414304 Force two-norm initial, final = 0.462565 3.03098e-05 Force max component initial, final = 0.436643 2.60767e-05 Final line search alpha, max atom move = 1 2.60767e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38224 | 0.38224 | 0.38224 | 0.0 | 81.52 Neigh | 0.029626 | 0.029626 | 0.029626 | 0.0 | 6.32 Comm | 0.019955 | 0.019955 | 0.019955 | 0.0 | 4.26 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.07 Other | | 0.03668 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506458 -514.94051 -514.94051 76.528369 -32.185375 -20.864326 282.63481 -514.94051 0 506500 -514.94076 -514.94076 -16.919803 -31.685139 -13.157859 -5.9164093 -514.94076 0 506600 -514.94076 -514.94076 -0.9460133 1.110767 -1.0700972 -2.8787097 -514.94076 0 506700 -514.94076 -514.94076 -0.45972458 0.15385675 -1.6688585 0.13582798 -514.94076 0 506800 -514.94076 -514.94076 0.28842456 -0.02783778 0.46989721 0.42321423 -514.94076 0 506900 -514.94076 -514.94076 -0.0099851203 -0.0061909219 -0.0086534302 -0.015111009 -514.94076 0 507000 -514.94076 -514.94076 -0.0036547628 -0.0077154311 -0.0020854361 -0.0011634211 -514.94076 0 507100 -514.94076 -514.94076 6.5386591e-05 5.9626847e-05 -7.7486515e-07 0.00013730779 -514.94076 0 507200 -514.94076 -514.94076 1.5487181e-06 1.4365943e-06 1.565972e-06 1.6435879e-06 -514.94076 0 507245 -514.94076 -514.94076 5.2120392e-09 1.890621e-08 6.0310461e-09 -9.3011384e-09 -514.94076 0 Loop time of 1.20542 on 1 procs for 787 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.940508432 -514.940764646 -514.940764646 Force two-norm initial, final = 0.238036 3.70172e-11 Force max component initial, final = 0.224229 1.50005e-11 Final line search alpha, max atom move = 1 1.50005e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.077 | 1.077 | 1.077 | 0.0 | 89.35 Neigh | 0.02088 | 0.02088 | 0.02088 | 0.0 | 1.73 Comm | 0.024093 | 0.024093 | 0.024093 | 0.0 | 2.00 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.07 Other | | 0.08237 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 507245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507245 -514.93678 -514.93678 14.150473 -6.0481002 -12.732082 61.231602 -514.93678 0 507300 -514.93679 -514.93679 -1.9379369 2.643552 -4.2610458 -4.196317 -514.93679 0 507400 -514.93679 -514.93679 0.12035276 0.060407741 0.21725309 0.083397463 -514.93679 0 507500 -514.93679 -514.93679 1.1390763e-05 -4.3051194e-05 0.00016692256 -8.9699077e-05 -514.93679 0 507600 -514.93679 -514.93679 -1.7421127e-06 -2.3109358e-06 -1.770678e-06 -1.1447244e-06 -514.93679 0 507700 -514.93679 -514.93679 5.1978053e-09 1.3209842e-08 7.9091003e-09 -5.5255266e-09 -514.93679 0 507739 -514.93679 -514.93679 -1.8826635e-09 -2.4230118e-09 -1.5357625e-09 -1.6892163e-09 -514.93679 0 Loop time of 0.672056 on 1 procs for 494 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.936778564 -514.936791314 -514.936791314 Force two-norm initial, final = 0.0525198 7.37272e-12 Force max component initial, final = 0.0485817 1.92247e-12 Final line search alpha, max atom move = 1 1.92247e-12 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60125 | 0.60125 | 0.60125 | 0.0 | 89.46 Neigh | 0.0036476 | 0.0036476 | 0.0036476 | 0.0 | 0.54 Comm | 0.014985 | 0.014985 | 0.014985 | 0.0 | 2.23 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.08 Other | | 0.05151 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507739 -514.9454 -514.9454 -36.242385 43.167417 -4.4322273 -147.46235 -514.9454 0 507800 -514.94547 -514.94547 3.1215091 -4.5162558 9.0560875 4.8246956 -514.94547 0 507900 -514.94547 -514.94547 0.031549256 0.50937037 -0.55722242 0.14249982 -514.94547 0 508000 -514.94547 -514.94547 -0.0023130946 -0.0021811492 0.00011745433 -0.004875589 -514.94547 0 508050 -514.94547 -514.94547 -0.0017881762 -0.00089828321 -0.0021685496 -0.0022976959 -514.94547 0 Loop time of 0.438497 on 1 procs for 311 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.945401422 -514.945471688 -514.945471688 Force two-norm initial, final = 0.127675 2.82708e-06 Force max component initial, final = 0.117 1.82306e-06 Final line search alpha, max atom move = 1 1.82306e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34133 | 0.34133 | 0.34133 | 0.0 | 77.84 Neigh | 0.022038 | 0.022038 | 0.022038 | 0.0 | 5.03 Comm | 0.023028 | 0.023028 | 0.023028 | 0.0 | 5.25 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.09 Other | | 0.05163 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 508050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508050 -514.96684 -514.96684 -124.81663 1.0154932 3.9509015 -379.41628 -514.96684 0 508100 -514.9673 -514.9673 -2.0746997 -1.0832608 -8.6249475 3.4841092 -514.9673 0 508200 -514.96731 -514.96731 0.10715732 0.26784745 0.097828395 -0.04420389 -514.96731 0 508300 -514.96732 -514.96732 0.11678893 0.1956298 0.099879179 0.054857794 -514.96732 0 508391 -514.96732 -514.96732 -0.0096648851 -0.014076364 -0.025205509 0.010287218 -514.96732 0 Loop time of 0.786213 on 1 procs for 341 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.966838041 -514.967315021 -514.967315021 Force two-norm initial, final = 0.31654 3.01743e-05 Force max component initial, final = 0.301026 1.99954e-05 Final line search alpha, max atom move = 1 1.99954e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59372 | 0.59372 | 0.59372 | 0.0 | 75.52 Neigh | 0.035497 | 0.035497 | 0.035497 | 0.0 | 4.51 Comm | 0.05296 | 0.05296 | 0.05296 | 0.0 | 6.74 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.06 Other | | 0.1035 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 28 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 : 508391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508391 -515.00367 -515.00367 -207.33058 -19.500486 2.0093337 -604.50058 -515.00367 0 508400 -515.00464 -515.00464 31.658379 11.273889 60.621322 23.079925 -515.00464 0 508500 -515.00489 -515.00489 3.3817627 2.4072607 -10.058507 17.796535 -515.00489 0 508600 -515.00489 -515.00489 -0.11579988 -2.4393896 1.6597377 0.43225233 -515.00489 0 508700 -515.00489 -515.00489 0.0027320058 0.038511097 -0.017310326 -0.013004754 -515.00489 0 508800 -515.00489 -515.00489 -0.0013212257 0.0046068628 -0.057123612 0.048553073 -515.00489 0 508900 -515.00489 -515.00489 -8.5433772e-06 -0.00038265953 0.00096528914 -0.00060825973 -515.00489 0 508943 -515.00489 -515.00489 -1.5909673e-07 3.1563614e-07 -1.7458944e-06 9.5296804e-07 -515.00489 0 Loop time of 1.20627 on 1 procs for 552 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.003666303 -515.004892386 -515.004892386 Force two-norm initial, final = 0.50482 4.92558e-09 Force max component initial, final = 0.479551 1.38475e-09 Final line search alpha, max atom move = 1 1.38475e-09 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99983 | 0.99983 | 0.99983 | 0.0 | 82.89 Neigh | 0.06347 | 0.06347 | 0.06347 | 0.0 | 5.26 Comm | 0.017828 | 0.017828 | 0.017828 | 0.0 | 1.48 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.05 Other | | 0.1244 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 508943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508943 -515.05555 -515.05555 -284.20306 22.595596 -56.216574 -818.9882 -515.05555 0 509000 -515.05775 -515.05775 -15.230467 -22.008993 -16.552571 -7.129838 -515.05775 0 509100 -515.05784 -515.05784 -14.411176 -6.85364 -8.0411843 -28.338705 -515.05784 0 509200 -515.05784 -515.05784 0.50605125 0.54643972 -0.78063762 1.7523517 -515.05784 0 509300 -515.05784 -515.05784 0.23712444 0.32204069 0.070728391 0.31860423 -515.05784 0 509394 -515.05784 -515.05784 0.0063721469 -0.044778519 0.036440518 0.027454442 -515.05784 0 Loop time of 0.630884 on 1 procs for 451 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.055553806 -515.057843603 -515.057843603 Force two-norm initial, final = 0.68565 5.15449e-05 Force max component initial, final = 0.649585 3.55067e-05 Final line search alpha, max atom move = 1 3.55067e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51286 | 0.51286 | 0.51286 | 0.0 | 81.29 Neigh | 0.063691 | 0.063691 | 0.063691 | 0.0 | 10.10 Comm | 0.014549 | 0.014549 | 0.014549 | 0.0 | 2.31 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.07 Other | | 0.03924 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 509394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509394 -515.12189 -515.12189 -323.21492 80.661407 -52.399476 -997.90668 -515.12189 0 509400 -515.12424 -515.12424 -44.887301 -45.195445 -96.551835 7.0853783 -515.12424 0 509500 -515.12535 -515.12535 3.9910563 19.0785 -26.655419 19.550087 -515.12535 0 509600 -515.12536 -515.12536 -2.412095 -0.40559396 -3.645135 -3.1855561 -515.12536 0 509700 -515.12536 -515.12536 -1.7398971 -0.88210505 -3.0565696 -1.2810166 -515.12536 0 509800 -515.12536 -515.12536 -0.037253949 -0.073308335 -0.043872815 0.0054193016 -515.12536 0 509900 -515.12536 -515.12536 -0.0027725267 -0.0023560683 -0.0016037014 -0.0043578103 -515.12536 0 509918 -515.12536 -515.12536 -0.0038993593 -0.010399016 -0.0045889216 0.0032898601 -515.12536 0 Loop time of 1.0094 on 1 procs for 524 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.121890205 -515.125363185 -515.125363185 Force two-norm initial, final = 0.837512 9.60766e-06 Force max component initial, final = 0.7913 8.24317e-06 Final line search alpha, max atom move = 1 8.24317e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79264 | 0.79264 | 0.79264 | 0.0 | 78.53 Neigh | 0.048557 | 0.048557 | 0.048557 | 0.0 | 4.81 Comm | 0.058698 | 0.058698 | 0.058698 | 0.0 | 5.82 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.0059898 | 0.0059898 | 0.0059898 | 0.0 | 0.59 Other | | 0.1034 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 509918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509918 -515.20196 -515.20196 -360.91726 126.1824 -46.924359 -1162.0098 -515.20196 0 510000 -515.20673 -515.20673 7.1878375 -5.8819427 13.720752 13.724704 -515.20673 0 510100 -515.20678 -515.20678 -3.2852986 -7.2207927 -1.4571325 -1.1779705 -515.20678 0 510200 -515.20678 -515.20678 -0.37220262 -0.33049135 -0.46984237 -0.31627413 -515.20678 0 510300 -515.20678 -515.20678 0.37076915 1.6033079 0.30318759 -0.79418801 -515.20678 0 510400 -515.20678 -515.20678 -0.14374788 -0.323658 0.021590482 -0.12917613 -515.20678 0 510500 -515.20678 -515.20678 -0.0086973062 -0.0045207208 -0.013186704 -0.0083844937 -515.20678 0 510600 -515.20678 -515.20678 -0.0026208091 -0.0016969128 -0.0034754195 -0.002690095 -515.20678 0 510665 -515.20678 -515.20678 -5.4351445e-07 -2.3323981e-07 -8.6411578e-07 -5.3318776e-07 -515.20678 0 Loop time of 0.827775 on 1 procs for 747 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.201961292 -515.206782044 -515.206782044 Force two-norm initial, final = 0.977867 1.2034e-08 Force max component initial, final = 0.921162 2.40337e-09 Final line search alpha, max atom move = 1 2.40337e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67066 | 0.67066 | 0.67066 | 0.0 | 81.02 Neigh | 0.051747 | 0.051747 | 0.051747 | 0.0 | 6.25 Comm | 0.037877 | 0.037877 | 0.037877 | 0.0 | 4.58 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.09 Other | | 0.0666 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 510665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510665 -515.29461 -515.29461 -416.48087 146.11416 -38.585902 -1356.9709 -515.29461 0 510700 -515.30026 -515.30026 -22.990479 -101.60786 -14.602781 47.239198 -515.30026 0 510800 -515.30086 -515.30086 -29.922379 -57.352525 -36.32382 3.9092093 -515.30086 0 510900 -515.30088 -515.30088 0.45708783 3.893077 -6.5758754 4.0540619 -515.30088 0 511000 -515.30088 -515.30088 0.94920478 1.600976 0.99141999 0.25521836 -515.30088 0 511100 -515.30088 -515.30088 -0.18130899 -0.27546906 0.14374208 -0.4122 -515.30088 0 511200 -515.30088 -515.30088 -0.0038198892 -0.0089619913 -0.006108576 0.0036108998 -515.30088 0 511292 -515.30088 -515.30088 -0.00027631918 -0.0013606801 0.00084888194 -0.00031715933 -515.30088 0 Loop time of 0.774244 on 1 procs for 627 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.294607923 -515.300878048 -515.300878048 Force two-norm initial, final = 1.13898 1.30041e-06 Force max component initial, final = 1.07537 1.0778e-06 Final line search alpha, max atom move = 1 1.0778e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65844 | 0.65844 | 0.65844 | 0.0 | 85.04 Neigh | 0.040593 | 0.040593 | 0.040593 | 0.0 | 5.24 Comm | 0.020084 | 0.020084 | 0.020084 | 0.0 | 2.59 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.08 Other | | 0.05438 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 511292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511292 -515.39791 -515.39791 -516.32019 76.097628 -48.687163 -1576.371 -515.39791 0 511300 -515.40427 -515.40427 39.998241 592.72627 37.39027 -510.12181 -515.40427 0 511400 -515.40601 -515.40601 29.227329 43.458566 31.273475 12.949945 -515.40601 0 511500 -515.40602 -515.40602 -1.1248024 -0.8411666 2.5139357 -5.0471764 -515.40602 0 511600 -515.40603 -515.40603 -4.9604623 -8.4390241 -4.2077102 -2.2346524 -515.40603 0 511700 -515.40603 -515.40603 -0.017308344 -0.033981653 0.0034861013 -0.021429479 -515.40603 0 511792 -515.40603 -515.40603 -0.0012415788 -0.0016586187 -0.0012827232 -0.00078339459 -515.40603 0 Loop time of 0.649685 on 1 procs for 500 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.397906807 -515.406027015 -515.406027015 Force two-norm initial, final = 1.31368 2.63894e-06 Force max component initial, final = 1.24879 1.31326e-06 Final line search alpha, max atom move = 1 1.31326e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50133 | 0.50133 | 0.50133 | 0.0 | 77.17 Neigh | 0.065565 | 0.065565 | 0.065565 | 0.0 | 10.09 Comm | 0.017403 | 0.017403 | 0.017403 | 0.0 | 2.68 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.08 Other | | 0.0648 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 154 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 : 511792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511792 -515.51198 -515.51198 -664.90889 -28.418908 -44.071204 -1922.2366 -515.51198 0 511800 -515.51993 -515.51993 -556.05567 158.24637 -1634.6088 -191.80454 -515.51993 0 511900 -515.52303 -515.52303 -3.8212011 38.065155 -35.527952 -14.000806 -515.52303 0 512000 -515.52312 -515.52312 -15.30766 -35.098499 -10.60259 -0.22189014 -515.52312 0 512100 -515.52312 -515.52312 1.1022626 1.4687958 0.82412866 1.0138633 -515.52312 0 512200 -515.52312 -515.52312 -0.015710481 -0.10490847 -0.043061995 0.10083902 -515.52312 0 512227 -515.52312 -515.52312 0.0019169118 -0.00277197 0.0068589918 0.0016637135 -515.52312 0 Loop time of 0.481605 on 1 procs for 435 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.511977196 -515.523122231 -515.523122231 Force two-norm initial, final = 1.58672 7.51945e-06 Force max component initial, final = 1.52217 5.42864e-06 Final line search alpha, max atom move = 1 5.42864e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38073 | 0.38073 | 0.38073 | 0.0 | 79.05 Neigh | 0.047217 | 0.047217 | 0.047217 | 0.0 | 9.80 Comm | 0.015054 | 0.015054 | 0.015054 | 0.0 | 3.13 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.09 Other | | 0.03808 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 512227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512227 -515.63647 -515.63647 -642.66302 -12.696103 -20.147199 -1895.1458 -515.63647 0 512300 -515.64717 -515.64717 40.672327 109.1819 29.033268 -16.198181 -515.64717 0 512400 -515.64754 -515.64754 3.8452755 16.872633 -16.574239 11.237433 -515.64754 0 512500 -515.64755 -515.64755 -1.7719207 -0.94549586 -1.8599687 -2.5102977 -515.64755 0 512600 -515.64755 -515.64755 0.24886164 0.19140991 0.18279706 0.37237796 -515.64755 0 512700 -515.64755 -515.64755 -0.00010781547 4.0810613e-05 0.00015952506 -0.00052378209 -515.64755 0 512800 -515.64755 -515.64755 4.1872929e-06 -3.9244926e-06 -1.274221e-05 2.9228581e-05 -515.64755 0 512886 -515.64755 -515.64755 7.3757817e-07 9.591786e-07 5.8859005e-07 6.6496586e-07 -515.64755 0 Loop time of 0.928741 on 1 procs for 659 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.636466146 -515.647550153 -515.647550153 Force two-norm initial, final = 1.56731 1.15507e-09 Force max component initial, final = 1.49993 7.5866e-10 Final line search alpha, max atom move = 1 7.5866e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75969 | 0.75969 | 0.75969 | 0.0 | 81.80 Neigh | 0.056368 | 0.056368 | 0.056368 | 0.0 | 6.07 Comm | 0.032736 | 0.032736 | 0.032736 | 0.0 | 3.52 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.0051088 | 0.0051088 | 0.0051088 | 0.0 | 0.55 Other | | 0.07469 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 134 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512886 -515.75975 -515.75975 -603.54923 -35.187114 -3.6422331 -1771.8183 -515.75975 0 512900 -515.76807 -515.76807 -195.34572 -51.557076 -273.77525 -260.70483 -515.76807 0 513000 -515.76953 -515.76953 -3.6001852 -0.9271569 -4.7284206 -5.1449781 -515.76953 0 513100 -515.76955 -515.76955 0.55965944 1.9969302 0.45376268 -0.77171461 -515.76955 0 513200 -515.76955 -515.76955 -0.0069736953 0.034483215 0.031499953 -0.086904254 -515.76955 0 513300 -515.76955 -515.76955 -0.0038416354 0.0073986398 -0.012388494 -0.0065350518 -515.76955 0 Loop time of 0.639186 on 1 procs for 414 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.759752783 -515.769550398 -515.769550398 Force two-norm initial, final = 1.46812 1.42087e-05 Force max component initial, final = 1.40163 9.79601e-06 Final line search alpha, max atom move = 1 9.79601e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49146 | 0.49146 | 0.49146 | 0.0 | 76.89 Neigh | 0.072099 | 0.072099 | 0.072099 | 0.0 | 11.28 Comm | 0.032215 | 0.032215 | 0.032215 | 0.0 | 5.04 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.08 Other | | 0.04282 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 513300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513300 -515.86939 -515.86939 -509.05931 -87.926603 69.432095 -1508.6834 -515.86939 0 513400 -515.87652 -515.87652 11.360078 5.0500962 30.765981 -1.7358444 -515.87652 0 513500 -515.87654 -515.87654 -0.052213858 8.0960453 -6.4868738 -1.7658131 -515.87654 0 513600 -515.87654 -515.87654 1.7867753 4.8509356 0.94677036 -0.43737995 -515.87654 0 513700 -515.87655 -515.87655 0.022126214 0.025678214 0.02792161 0.012778819 -515.87655 0 513800 -515.87655 -515.87655 0.0051901666 0.0064663452 -0.00086265845 0.009966813 -515.87655 0 513899 -515.87655 -515.87655 -4.4723647e-06 2.2404244e-05 -7.8283924e-05 4.2462586e-05 -515.87655 0 Loop time of 1.12409 on 1 procs for 599 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.869394649 -515.876545492 -515.876545492 Force two-norm initial, final = 1.25473 7.45853e-08 Force max component initial, final = 1.19296 6.18775e-08 Final line search alpha, max atom move = 1 6.18775e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85919 | 0.85919 | 0.85919 | 0.0 | 76.43 Neigh | 0.10174 | 0.10174 | 0.10174 | 0.0 | 9.05 Comm | 0.054722 | 0.054722 | 0.054722 | 0.0 | 4.87 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.07 Other | | 0.1076 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513899 -515.95303 -515.95303 -435.25564 -246.25314 89.271844 -1148.7856 -515.95303 0 513900 -515.95321 -515.95321 235.52792 270.11918 402.8867 33.577887 -515.95321 0 514000 -515.95711 -515.95711 -52.227675 -13.890385 -76.453352 -66.33929 -515.95711 0 514100 -515.95714 -515.95714 4.0064339 -0.70623167 5.8989146 6.8266189 -515.95714 0 514200 -515.95714 -515.95714 -1.6229412 -3.2897218 -2.1308614 0.55175946 -515.95714 0 514300 -515.95714 -515.95714 -0.062509732 -0.054500368 -0.068416413 -0.064612414 -515.95714 0 514400 -515.95714 -515.95714 -0.0011229051 -0.021145843 0.014243988 0.003533139 -515.95714 0 514500 -515.95714 -515.95714 -6.5434659e-05 -9.9263845e-05 -2.9408289e-05 -6.7631843e-05 -515.95714 0 514600 -515.95714 -515.95714 -4.5717329e-08 6.7080292e-07 -5.4746496e-08 -7.5320841e-07 -515.95714 0 514700 -515.95714 -515.95714 4.1728876e-08 4.5528665e-08 6.8034752e-08 1.1623209e-08 -515.95714 0 514727 -515.95714 -515.95714 5.1342883e-09 2.901851e-09 -5.9647765e-10 1.3097492e-08 -515.95714 0 Loop time of 1.2456 on 1 procs for 828 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.953025734 -515.957137887 -515.957137887 Force two-norm initial, final = 0.97618 1.18524e-11 Force max component initial, final = 0.908055 1.03538e-11 Final line search alpha, max atom move = 1 1.03538e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0821 | 1.0821 | 1.0821 | 0.0 | 86.87 Neigh | 0.041809 | 0.041809 | 0.041809 | 0.0 | 3.36 Comm | 0.029619 | 0.029619 | 0.029619 | 0.0 | 2.38 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.08 Other | | 0.09085 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 514727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514727 -516.00078 -516.00078 -258.55014 -315.5155 185.43124 -645.56615 -516.00078 0 514800 -516.00204 -516.00204 6.0335981 34.781298 -1.9040205 -14.776483 -516.00204 0 514900 -516.00205 -516.00205 1.9625788 1.6365309 -0.14836527 4.3995709 -516.00205 0 515000 -516.00205 -516.00205 3.7271657 5.2164633 0.21010549 5.7549285 -516.00205 0 515100 -516.00206 -516.00206 -7.4868532 -15.264456 1.0810612 -8.2771644 -516.00206 0 515200 -516.00206 -516.00206 0.067883437 -0.082303955 0.12248224 0.16347202 -516.00206 0 515300 -516.00206 -516.00206 0.038313688 0.12080364 0.079870569 -0.085733151 -516.00206 0 515400 -516.00206 -516.00206 0.065556736 0.10947999 0.017130706 0.070059508 -516.00206 0 515500 -516.00206 -516.00206 6.4715867e-05 7.8646548e-05 1.8771411e-05 9.6729643e-05 -516.00206 0 515514 -516.00206 -516.00206 1.3125864e-06 -7.0853305e-05 6.3357581e-05 1.1433483e-05 -516.00206 0 Loop time of 1.3664 on 1 procs for 787 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.00077979 -516.002056085 -516.002056085 Force two-norm initial, final = 0.609025 9.56809e-08 Force max component initial, final = 0.510143 5.59856e-08 Final line search alpha, max atom move = 1 5.59856e-08 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1348 | 1.1348 | 1.1348 | 0.0 | 83.05 Neigh | 0.062968 | 0.062968 | 0.062968 | 0.0 | 4.61 Comm | 0.0269 | 0.0269 | 0.0269 | 0.0 | 1.97 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.07 Other | | 0.1406 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 515514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515514 -516.00764 -516.00764 -71.790377 -378.07672 268.61117 -105.90557 -516.00764 0 515600 -516.00771 -516.00771 0.30849643 0.85972935 2.4751431 -2.4093831 -516.00771 0 515700 -516.00771 -516.00771 0.071384211 0.059510592 0.032898607 0.12174344 -516.00771 0 515800 -516.00771 -516.00771 -0.0061403012 0.0033067466 -0.013840232 -0.0078874184 -516.00771 0 515863 -516.00771 -516.00771 0.022230807 0.034707711 0.027061954 0.0049227565 -516.00771 0 Loop time of 0.660704 on 1 procs for 349 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.007639635 -516.007708042 -516.007708042 Force two-norm initial, final = 0.376612 4.43298e-05 Force max component initial, final = 0.298719 2.7426e-05 Final line search alpha, max atom move = 1 2.7426e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53512 | 0.53512 | 0.53512 | 0.0 | 80.99 Neigh | 0.014384 | 0.014384 | 0.014384 | 0.0 | 2.18 Comm | 0.027837 | 0.027837 | 0.027837 | 0.0 | 4.21 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.06 Other | | 0.08289 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 515863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515863 -515.97771 -515.97771 100.16564 -412.09554 326.68191 385.91054 -515.97771 0 515900 -515.97821 -515.97821 -7.2611374 2.3973667 -12.798247 -11.382532 -515.97821 0 516000 -515.97824 -515.97824 0.6477949 1.3746736 1.1823226 -0.61361151 -515.97824 0 516100 -515.97824 -515.97824 0.2342413 0.60024455 0.36134045 -0.25886112 -515.97824 0 516200 -515.97824 -515.97824 0.014613197 0.046513943 0.0061471657 -0.0088215177 -515.97824 0 516300 -515.97824 -515.97824 -1.7457241e-05 -3.6481713e-05 -6.3518749e-06 -9.538135e-06 -515.97824 0 516400 -515.97824 -515.97824 -4.56553e-09 -4.393161e-08 -7.7613505e-09 3.799637e-08 -515.97824 0 516474 -515.97824 -515.97824 5.6104087e-09 2.223674e-08 1.0214818e-08 -1.5620332e-08 -515.97824 0 Loop time of 1.35475 on 1 procs for 611 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.97771002 -515.978236735 -515.978236735 Force two-norm initial, final = 0.526023 2.89213e-11 Force max component initial, final = 0.325583 1.75735e-11 Final line search alpha, max atom move = 1 1.75735e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1991 | 1.1991 | 1.1991 | 0.0 | 88.51 Neigh | 0.036365 | 0.036365 | 0.036365 | 0.0 | 2.68 Comm | 0.019375 | 0.019375 | 0.019375 | 0.0 | 1.43 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.05 Other | | 0.0991 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 516474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516474 -515.92155 -515.92155 236.64402 -405.34692 353.48282 761.79616 -515.92155 0 516500 -515.92315 -515.92315 19.255012 26.07671 8.4771224 23.211204 -515.92315 0 516600 -515.92333 -515.92333 4.6129478 0.57839094 7.7436686 5.5167838 -515.92333 0 516700 -515.92333 -515.92333 1.9436047 3.6413264 0.35582125 1.8336665 -515.92333 0 516800 -515.92333 -515.92333 -0.044274926 -0.027652795 -0.074637429 -0.030534556 -515.92333 0 516861 -515.92333 -515.92333 0.00071503349 0.0028836361 0.0024435757 -0.0031821113 -515.92333 0 Loop time of 0.428941 on 1 procs for 387 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.921547562 -515.923333082 -515.923333082 Force two-norm initial, final = 0.764196 5.01841e-06 Force max component initial, final = 0.601908 2.51401e-06 Final line search alpha, max atom move = 1 2.51401e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33777 | 0.33777 | 0.33777 | 0.0 | 78.75 Neigh | 0.035073 | 0.035073 | 0.035073 | 0.0 | 8.18 Comm | 0.011394 | 0.011394 | 0.011394 | 0.0 | 2.66 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.012632 | 0.012632 | 0.012632 | 0.0 | 2.94 Other | | 0.032 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516861 -515.85178 -515.85178 328.78843 -356.47895 350.90852 991.93573 -515.85178 0 516900 -515.85451 -515.85451 170.09975 202.52016 184.39135 123.38775 -515.85451 0 517000 -515.85465 -515.85465 -2.5382309 0.53811798 11.297539 -19.45035 -515.85465 0 517100 -515.85466 -515.85466 -0.02502801 -0.11307094 -0.35124032 0.38922723 -515.85466 0 517200 -515.85466 -515.85466 -0.023506261 0.013359536 0.11492802 -0.19880634 -515.85466 0 517300 -515.85466 -515.85466 -0.015827128 0.4429009 -0.31972315 -0.17065914 -515.85466 0 517400 -515.85466 -515.85466 0.051417929 0.014622579 0.091501619 0.048129589 -515.85466 0 517410 -515.85466 -515.85466 -0.015694443 -0.016541189 -0.02164986 -0.0088922788 -515.85466 0 Loop time of 0.755954 on 1 procs for 549 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851776186 -515.854655756 -515.854655756 Force two-norm initial, final = 0.915528 2.47077e-05 Force max component initial, final = 0.783858 1.711e-05 Final line search alpha, max atom move = 1 1.711e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64253 | 0.64253 | 0.64253 | 0.0 | 85.00 Neigh | 0.03046 | 0.03046 | 0.03046 | 0.0 | 4.03 Comm | 0.016947 | 0.016947 | 0.016947 | 0.0 | 2.24 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.08 Other | | 0.06531 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517410 -515.77965 -515.77965 379.36755 -270.84962 326.18803 1082.7642 -515.77965 0 517500 -515.78296 -515.78296 -7.0277552 -8.6704037 -3.5473685 -8.8654934 -515.78296 0 517600 -515.78298 -515.78298 0.063245311 0.044629298 0.20627394 -0.061167309 -515.78298 0 517700 -515.78298 -515.78298 -0.9492272 -0.64294135 -1.3813673 -0.82337294 -515.78298 0 517800 -515.78298 -515.78298 0.027516127 0.019290441 0.03887885 0.024379091 -515.78298 0 517820 -515.78298 -515.78298 0.0044694434 0.0031235165 0.0012358455 0.0090489683 -515.78298 0 Loop time of 0.846724 on 1 procs for 410 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.779653385 -515.782976505 -515.782976505 Force two-norm initial, final = 0.960391 1.10888e-05 Force max component initial, final = 0.855807 7.15165e-06 Final line search alpha, max atom move = 1 7.15165e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74369 | 0.74369 | 0.74369 | 0.0 | 87.83 Neigh | 0.036246 | 0.036246 | 0.036246 | 0.0 | 4.28 Comm | 0.012415 | 0.012415 | 0.012415 | 0.0 | 1.47 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.05 Other | | 0.05387 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517820 -515.71376 -515.71376 398.7617 -154.5133 288.25797 1062.5404 -515.71376 0 517900 -515.71684 -515.71684 26.892788 49.669075 20.478756 10.530533 -515.71684 0 518000 -515.71688 -515.71688 -2.2412623 -1.399165 1.5028053 -6.8274274 -515.71688 0 518100 -515.71688 -515.71688 0.79121507 -0.061978619 1.6386068 0.79701704 -515.71688 0 518200 -515.71688 -515.71688 0.058534305 0.27135127 0.12928473 -0.22503308 -515.71688 0 518300 -515.71688 -515.71688 -0.083503582 -0.042667303 -0.15418762 -0.053655824 -515.71688 0 518319 -515.71688 -515.71688 0.001797699 0.0028960727 0.01442784 -0.011930815 -515.71688 0 Loop time of 0.661873 on 1 procs for 499 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.713756322 -515.716878079 -515.716878079 Force two-norm initial, final = 0.918736 2.39545e-05 Force max component initial, final = 0.840022 1.14089e-05 Final line search alpha, max atom move = 1 1.14089e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53098 | 0.53098 | 0.53098 | 0.0 | 80.22 Neigh | 0.044751 | 0.044751 | 0.044751 | 0.0 | 6.76 Comm | 0.017854 | 0.017854 | 0.017854 | 0.0 | 2.70 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.08 Other | | 0.06763 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 518319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518319 -515.65994 -515.65994 367.26165 -78.386701 234.10272 946.06892 -515.65994 0 518400 -515.66232 -515.66232 10.800927 -19.451947 24.969344 26.885386 -515.66232 0 518500 -515.66234 -515.66234 0.1401922 2.2629875 -1.0914406 -0.75097029 -515.66234 0 518600 -515.66234 -515.66234 -1.0092069 -1.325336 -1.3943704 -0.30791418 -515.66234 0 518700 -515.66234 -515.66234 -0.064735401 -0.25971024 -0.032365746 0.097869781 -515.66234 0 518800 -515.66234 -515.66234 -0.028899987 -0.014340476 -0.0027401194 -0.069619364 -515.66234 0 518900 -515.66234 -515.66234 -0.0034940425 -0.0020800154 -0.0035038559 -0.0048982561 -515.66234 0 518928 -515.66234 -515.66234 -0.043784239 -0.018248342 -0.030139653 -0.082964722 -515.66234 0 Loop time of 0.940491 on 1 procs for 609 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.659937256 -515.66234091 -515.66234091 Force two-norm initial, final = 0.80702 7.18919e-05 Force max component initial, final = 0.748134 6.56047e-05 Final line search alpha, max atom move = 1 6.56047e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76776 | 0.76776 | 0.76776 | 0.0 | 81.63 Neigh | 0.066878 | 0.066878 | 0.066878 | 0.0 | 7.11 Comm | 0.02213 | 0.02213 | 0.02213 | 0.0 | 2.35 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.08 Other | | 0.08282 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518928 -515.61941 -515.61941 288.04497 -64.601119 167.42817 761.30787 -515.61941 0 519000 -515.62086 -515.62086 9.0364234 12.799628 11.227049 3.0825925 -515.62086 0 519100 -515.6209 -515.6209 -6.5254362 -11.196084 -3.5823605 -4.7978641 -515.6209 0 519200 -515.6209 -515.6209 0.65638842 0.49993124 0.50435965 0.96487436 -515.6209 0 519300 -515.6209 -515.6209 0.0015714238 0.0053561339 -0.0029870044 0.0023451419 -515.6209 0 519304 -515.6209 -515.6209 -0.0071679617 -0.0066119668 -0.0069720259 -0.0079198922 -515.6209 0 Loop time of 0.593309 on 1 procs for 376 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.619405398 -515.620904013 -515.620904013 Force two-norm initial, final = 0.643694 1.09404e-05 Force max component initial, final = 0.602171 6.2642e-06 Final line search alpha, max atom move = 1 6.2642e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4814 | 0.4814 | 0.4814 | 0.0 | 81.14 Neigh | 0.032486 | 0.032486 | 0.032486 | 0.0 | 5.48 Comm | 0.014292 | 0.014292 | 0.014292 | 0.0 | 2.41 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.07 Other | | 0.06461 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 519304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519304 -515.59357 -515.59357 232.71966 13.257075 115.75934 569.14258 -515.59357 0 519400 -515.59434 -515.59434 -2.6755745 -6.8795655 1.6491504 -2.7963085 -515.59434 0 519500 -515.59434 -515.59434 0.66132799 -0.12111064 1.3522014 0.7528932 -515.59434 0 519600 -515.59434 -515.59434 0.32522818 0.43707528 0.83759457 -0.29898532 -515.59434 0 519700 -515.59434 -515.59434 -7.4498909e-05 0.05095171 -0.14552214 0.094346935 -515.59434 0 519754 -515.59434 -515.59434 -0.00013691441 -0.0003498592 0.0020719085 -0.0021327926 -515.59434 0 Loop time of 0.674315 on 1 procs for 450 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.593568564 -515.594344335 -515.594344335 Force two-norm initial, final = 0.475737 4.26957e-06 Force max component initial, final = 0.450261 1.68728e-06 Final line search alpha, max atom move = 1 1.68728e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55422 | 0.55422 | 0.55422 | 0.0 | 82.19 Neigh | 0.02671 | 0.02671 | 0.02671 | 0.0 | 3.96 Comm | 0.016084 | 0.016084 | 0.016084 | 0.0 | 2.39 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.09 Other | | 0.07663 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 519754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519754 -515.58133 -515.58133 115.45096 -44.514425 59.293314 331.574 -515.58133 0 519800 -515.58153 -515.58153 -26.95456 -19.379912 -35.174241 -26.309527 -515.58153 0 519900 -515.58154 -515.58154 0.15507382 -0.06727818 0.46859783 0.063901814 -515.58154 0 520000 -515.58154 -515.58154 0.10140011 0.26533649 -0.046980646 0.085844475 -515.58154 0 520100 -515.58154 -515.58154 0.004213164 0.0098855028 -0.00097735002 0.0037313391 -515.58154 0 520200 -515.58154 -515.58154 7.2218427e-08 -7.4484453e-06 8.4283218e-06 -7.6322126e-07 -515.58154 0 520221 -515.58154 -515.58154 2.6816264e-07 -1.4107451e-06 3.6866915e-07 1.8465639e-06 -515.58154 0 Loop time of 0.89219 on 1 procs for 467 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.581330729 -515.581543667 -515.581543667 Force two-norm initial, final = 0.274841 4.17236e-09 Force max component initial, final = 0.262356 1.46104e-09 Final line search alpha, max atom move = 1 1.46104e-09 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71418 | 0.71418 | 0.71418 | 0.0 | 80.05 Neigh | 0.05226 | 0.05226 | 0.05226 | 0.0 | 5.86 Comm | 0.028193 | 0.028193 | 0.028193 | 0.0 | 3.16 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.06 Other | | 0.09688 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 520221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520221 -515.58193 -515.58193 42.561541 32.925973 1.3016558 93.456995 -515.58193 0 520300 -515.58194 -515.58194 0.23172352 0.35561715 0.17513674 0.16441666 -515.58194 0 520400 -515.58194 -515.58194 0.092578534 0.082666605 0.10323682 0.091832179 -515.58194 0 520439 -515.58194 -515.58194 -0.00056246802 -0.00018991517 -0.0004510872 -0.0010464017 -515.58194 0 Loop time of 0.367671 on 1 procs for 218 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.581932031 -515.581942479 -515.581942479 Force two-norm initial, final = 0.078993 1.11527e-06 Force max component initial, final = 0.073953 8.2802e-07 Final line search alpha, max atom move = 1 8.2802e-07 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32192 | 0.32192 | 0.32192 | 0.0 | 87.56 Neigh | 0.0022979 | 0.0022979 | 0.0022979 | 0.0 | 0.62 Comm | 0.019395 | 0.019395 | 0.019395 | 0.0 | 5.27 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.07 Other | | 0.02373 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 520439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520439 -515.59536 -515.59536 -25.709177 91.439312 -49.842039 -118.7248 -515.59536 0 520500 -515.59549 -515.59549 1.638699 1.7003505 1.5826128 1.6331338 -515.59549 0 520600 -515.59549 -515.59549 0.11008819 0.36427911 -0.15528924 0.12127469 -515.59549 0 520700 -515.59549 -515.59549 0.53779973 0.24528847 0.81150457 0.55660614 -515.59549 0 520800 -515.59549 -515.59549 0.022893888 0.13947007 -0.1193903 0.048601896 -515.59549 0 520900 -515.59549 -515.59549 0.00047493494 -0.00010357828 0.0011415862 0.00038679689 -515.59549 0 520909 -515.59549 -515.59549 -9.3592067e-05 -0.00015900814 -3.6817285e-05 -8.4950775e-05 -515.59549 0 Loop time of 1.05282 on 1 procs for 470 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.595361836 -515.595487669 -515.595487669 Force two-norm initial, final = 0.138399 2.46649e-07 Force max component initial, final = 0.0939501 1.2582e-07 Final line search alpha, max atom move = 1 1.2582e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92126 | 0.92126 | 0.92126 | 0.0 | 87.50 Neigh | 0.021981 | 0.021981 | 0.021981 | 0.0 | 2.09 Comm | 0.015357 | 0.015357 | 0.015357 | 0.0 | 1.46 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.06 Other | | 0.0935 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 520909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520909 -515.6228 -515.6228 -157.61556 10.297036 -105.38306 -377.76066 -515.6228 0 521000 -515.62343 -515.62343 2.6297571 4.1687353 0.47488514 3.2456508 -515.62343 0 521100 -515.62343 -515.62343 0.22882034 0.16722079 0.79960457 -0.28036433 -515.62343 0 521200 -515.62343 -515.62343 0.27819483 0.66663359 -0.17775248 0.34570339 -515.62343 0 521298 -515.62343 -515.62343 0.016678693 0.0087689283 0.070491852 -0.029224701 -515.62343 0 Loop time of 0.438814 on 1 procs for 389 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 = -515.622801117 -515.623433454 -515.623433454 Force two-norm initial, final = 0.333774 8.31431e-05 Force max component initial, final = 0.298923 5.5774e-05 Final line search alpha, max atom move = 1 5.5774e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3696 | 0.3696 | 0.3696 | 0.0 | 84.23 Neigh | 0.017128 | 0.017128 | 0.017128 | 0.0 | 3.90 Comm | 0.012752 | 0.012752 | 0.012752 | 0.0 | 2.91 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.11 Other | | 0.0388 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 521298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521298 -515.66353 -515.66353 -224.92696 105.42618 -158.91753 -621.28953 -515.66353 0 521300 -515.66361 -515.66361 -93.486143 -180.68056 -129.64499 29.86712 -515.66361 0 521400 -515.6649 -515.6649 -3.4990826 3.0342465 3.4759373 -17.007432 -515.6649 0 521500 -515.66491 -515.66491 -3.2072229 -6.5915219 -0.27866395 -2.7514828 -515.66491 0 521600 -515.66491 -515.66491 0.29854564 0.48983499 -0.075319784 0.48112172 -515.66491 0 521700 -515.66491 -515.66491 0.35485233 0.21796169 0.61438825 0.23220704 -515.66491 0 521800 -515.66491 -515.66491 0.045005272 0.064073105 0.017401792 0.053540919 -515.66491 0 521809 -515.66491 -515.66491 -0.0042278913 0.0015405572 -0.010222502 -0.004001729 -515.66491 0 Loop time of 0.650821 on 1 procs for 511 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.663530093 -515.664907737 -515.664907737 Force two-norm initial, final = 0.541895 1.07173e-05 Force max component initial, final = 0.491569 8.0869e-06 Final line search alpha, max atom move = 1 8.0869e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52143 | 0.52143 | 0.52143 | 0.0 | 80.12 Neigh | 0.037554 | 0.037554 | 0.037554 | 0.0 | 5.77 Comm | 0.035133 | 0.035133 | 0.035133 | 0.0 | 5.40 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.10 Other | | 0.05596 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521809 -515.71612 -515.71612 -310.64322 60.804354 -220.32424 -772.40978 -515.71612 0 521900 -515.7183 -515.7183 -1.9316897 -2.1351032 -1.2902034 -2.3697626 -515.7183 0 522000 -515.71831 -515.71831 -0.58365927 0.036085659 0.18778695 -1.9748504 -515.71831 0 522100 -515.71831 -515.71831 -0.5297451 -1.2057675 1.3646854 -1.7481532 -515.71831 0 522200 -515.71831 -515.71831 -0.0056317096 -0.0035256489 -0.0096122896 -0.0037571902 -515.71831 0 522260 -515.71831 -515.71831 -0.00059376409 0.00041175394 -0.00046914412 -0.0017239021 -515.71831 0 Loop time of 0.756786 on 1 procs for 451 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.716116112 -515.718310524 -515.718310524 Force two-norm initial, final = 0.672786 2.44152e-06 Force max component initial, final = 0.611033 1.36376e-06 Final line search alpha, max atom move = 1 1.36376e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6429 | 0.6429 | 0.6429 | 0.0 | 84.95 Neigh | 0.04654 | 0.04654 | 0.04654 | 0.0 | 6.15 Comm | 0.016942 | 0.016942 | 0.016942 | 0.0 | 2.24 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.07 Other | | 0.04975 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522260 -515.77822 -515.77822 -299.62885 175.09957 -252.81429 -821.17184 -515.77822 0 522300 -515.78066 -515.78066 58.952521 -0.51981304 165.60126 11.776117 -515.78066 0 522400 -515.78079 -515.78079 11.418872 -0.67042458 22.421584 12.505455 -515.78079 0 522500 -515.78079 -515.78079 0.68365446 -0.50636912 1.8063975 0.75093499 -515.78079 0 522600 -515.78079 -515.78079 -0.58423891 -0.41003945 -1.4743886 0.13171128 -515.78079 0 522700 -515.78079 -515.78079 -0.04409982 -0.062114479 -0.025203183 -0.044981798 -515.78079 0 522744 -515.78079 -515.78079 0.00177357 0.0023584037 0.00097061553 0.0019916906 -515.78079 0 Loop time of 0.916082 on 1 procs for 484 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.7782189 -515.780793933 -515.780793933 Force two-norm initial, final = 0.732217 2.66775e-06 Force max component initial, final = 0.649457 1.86462e-06 Final line search alpha, max atom move = 1 1.86462e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72911 | 0.72911 | 0.72911 | 0.0 | 79.59 Neigh | 0.12241 | 0.12241 | 0.12241 | 0.0 | 13.36 Comm | 0.017354 | 0.017354 | 0.017354 | 0.0 | 1.89 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.06 Other | | 0.04657 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 85 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522744 -515.84309 -515.84309 -263.00018 276.96691 -277.7126 -788.25484 -515.84309 0 522800 -515.8455 -515.8455 7.7651095 -19.754889 40.737131 2.313086 -515.8455 0 522900 -515.84559 -515.84559 6.6743247 6.312042 8.6118109 5.0991211 -515.84559 0 523000 -515.84559 -515.84559 0.72001536 -1.6436589 3.4731658 0.33053919 -515.84559 0 523100 -515.84559 -515.84559 -0.27347163 2.5309308 -0.85413343 -2.4972122 -515.84559 0 523200 -515.84559 -515.84559 -0.10199424 -0.010412881 -0.18589475 -0.10967509 -515.84559 0 523201 -515.84559 -515.84559 0.0039082728 -0.0086773349 0.020412352 -1.0199192e-05 -515.84559 0 Loop time of 0.643332 on 1 procs for 457 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.843090271 -515.845591466 -515.845591466 Force two-norm initial, final = 0.734129 5.22366e-05 Force max component initial, final = 0.623284 1.61385e-05 Final line search alpha, max atom move = 1 1.61385e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51481 | 0.51481 | 0.51481 | 0.0 | 80.02 Neigh | 0.052081 | 0.052081 | 0.052081 | 0.0 | 8.10 Comm | 0.016827 | 0.016827 | 0.016827 | 0.0 | 2.62 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.09 Other | | 0.05895 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523201 -515.90203 -515.90203 -209.95841 344.73702 -292.26083 -682.35141 -515.90203 0 523300 -515.90403 -515.90403 -2.4857171 6.7372681 6.2892609 -20.48368 -515.90403 0 523400 -515.90404 -515.90404 2.15501 4.4997715 2.771918 -0.80665947 -515.90404 0 523500 -515.90404 -515.90404 1.2705764 1.8458011 -0.42920207 2.39513 -515.90404 0 523600 -515.90405 -515.90405 0.21376197 0.22324509 -1.1697994 1.5878403 -515.90405 0 523700 -515.90405 -515.90405 -0.01276126 -0.012605753 -0.0031791305 -0.022498897 -515.90405 0 523780 -515.90405 -515.90405 0.0010772514 0.0034765 0.00033614996 -0.00058089581 -515.90405 0 Loop time of 0.744476 on 1 procs for 579 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.902030216 -515.904045709 -515.904045709 Force two-norm initial, final = 0.678785 2.90735e-06 Force max component initial, final = 0.539437 2.74734e-06 Final line search alpha, max atom move = 1 2.74734e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63905 | 0.63905 | 0.63905 | 0.0 | 85.84 Neigh | 0.028189 | 0.028189 | 0.028189 | 0.0 | 3.79 Comm | 0.025148 | 0.025148 | 0.025148 | 0.0 | 3.38 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.08 Other | | 0.05137 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523780 -515.94642 -515.94642 -167.75542 358.60989 -295.61564 -566.26051 -515.94642 0 523800 -515.94745 -515.94745 -12.071334 -32.34483 -7.5114325 3.64226 -515.94745 0 523900 -515.94762 -515.94762 -3.3944884 -0.44808453 -5.8165489 -3.9188319 -515.94762 0 524000 -515.94762 -515.94762 -0.31094402 -1.0680062 0.11455381 0.020620313 -515.94762 0 524100 -515.94762 -515.94762 -0.23084023 0.054696658 -0.26262077 -0.48459658 -515.94762 0 524177 -515.94762 -515.94762 -0.018589985 -0.020325258 0.029548717 -0.064993412 -515.94762 0 Loop time of 0.442059 on 1 procs for 397 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 = -515.946423103 -515.947619376 -515.947619376 Force two-norm initial, final = 0.598417 5.94586e-05 Force max component initial, final = 0.447582 5.13761e-05 Final line search alpha, max atom move = 1 5.13761e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35972 | 0.35972 | 0.35972 | 0.0 | 81.37 Neigh | 0.030625 | 0.030625 | 0.030625 | 0.0 | 6.93 Comm | 0.013529 | 0.013529 | 0.013529 | 0.0 | 3.06 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.10 Other | | 0.03769 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 524177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524177 -515.96559 -515.96559 -43.039701 366.2566 -272.28354 -223.09217 -515.96559 0 524200 -515.96577 -515.96577 5.1496864 4.6823026 7.5672098 3.1995469 -515.96577 0 524300 -515.96579 -515.96579 -0.33414584 -0.20089962 -0.44851696 -0.35302094 -515.96579 0 524400 -515.96579 -515.96579 -0.024999008 -0.026179515 -0.051819229 0.0030017193 -515.96579 0 524500 -515.96579 -515.96579 -0.011211307 -0.012837142 0.026193659 -0.046990438 -515.96579 0 524586 -515.96579 -515.96579 5.7082344e-05 4.7779037e-05 0.00010158968 2.1878319e-05 -515.96579 0 Loop time of 0.436627 on 1 procs for 409 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.965592209 -515.965786678 -515.965786678 Force two-norm initial, final = 0.405114 8.56342e-07 Force max component initial, final = 0.289456 1.8252e-07 Final line search alpha, max atom move = 1 1.8252e-07 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37352 | 0.37352 | 0.37352 | 0.0 | 85.55 Neigh | 0.011215 | 0.011215 | 0.011215 | 0.0 | 2.57 Comm | 0.012443 | 0.012443 | 0.012443 | 0.0 | 2.85 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.11 Other | | 0.03887 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 524586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524586 -515.94926 -515.94926 85.530426 310.7715 -225.16565 170.98542 -515.94926 0 524600 -515.94944 -515.94944 -53.171973 -2.1005368 -98.426869 -58.988514 -515.94944 0 524700 -515.94946 -515.94946 -1.1597715 -1.0808229 -4.8518141 2.4533223 -515.94946 0 524800 -515.94946 -515.94946 2.3301206 2.540579 2.1757254 2.2740573 -515.94946 0 524900 -515.94946 -515.94946 -0.11115427 -0.025171881 -0.17305971 -0.13523122 -515.94946 0 525000 -515.94946 -515.94946 -8.3222097e-05 0.00015603093 0.00024269271 -0.00064838993 -515.94946 0 525087 -515.94946 -515.94946 -2.4745836e-08 -2.0805427e-08 -3.0205365e-08 -2.3226717e-08 -515.94946 0 Loop time of 0.5396 on 1 procs for 501 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.949258238 -515.949458717 -515.949458717 Force two-norm initial, final = 0.339338 1.03045e-10 Force max component initial, final = 0.245598 2.3875e-11 Final line search alpha, max atom move = 1 2.3875e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46066 | 0.46066 | 0.46066 | 0.0 | 85.37 Neigh | 0.0077362 | 0.0077362 | 0.0077362 | 0.0 | 1.43 Comm | 0.013945 | 0.013945 | 0.013945 | 0.0 | 2.58 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.10 Other | | 0.05662 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 525087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525087 -515.89447 -515.89447 268.8307 254.0207 -153.67606 706.14747 -515.89447 0 525100 -515.89607 -515.89607 -240.97106 -341.39902 -59.146948 -322.36721 -515.89607 0 525200 -515.89639 -515.89639 14.215753 18.555643 8.1910474 15.900569 -515.89639 0 525300 -515.89639 -515.89639 -1.1793046 -1.7865502 1.827677 -3.5790407 -515.89639 0 525400 -515.89639 -515.89639 -0.44188231 -1.067536 0.21580665 -0.4739176 -515.89639 0 525500 -515.89639 -515.89639 -0.00021999543 -8.4225294e-06 0.0025158177 -0.0031673814 -515.89639 0 525515 -515.89639 -515.89639 0.0014451994 0.002053764 0.0011411511 0.001140683 -515.89639 0 Loop time of 0.595552 on 1 procs for 428 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.89447358 -515.896392665 -515.896392665 Force two-norm initial, final = 0.641864 3.0842e-06 Force max component initial, final = 0.558088 1.62339e-06 Final line search alpha, max atom move = 1 1.62339e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49638 | 0.49638 | 0.49638 | 0.0 | 83.35 Neigh | 0.03019 | 0.03019 | 0.03019 | 0.0 | 5.07 Comm | 0.013862 | 0.013862 | 0.013862 | 0.0 | 2.33 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.07 Other | | 0.05458 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525515 -515.80751 -515.80751 390.74348 150.06001 -93.975068 1116.1455 -515.80751 0 525600 -515.81215 -515.81215 -115.27831 -107.38949 -108.29636 -130.14907 -515.81215 0 525700 -515.81219 -515.81219 1.5277655 -1.3261979 2.7963659 3.1131286 -515.81219 0 525800 -515.81219 -515.81219 0.18065711 0.83586999 0.42206995 -0.71596862 -515.81219 0 525900 -515.81219 -515.81219 -0.13852668 -0.043557316 -0.25433978 -0.11768296 -515.81219 0 526000 -515.8122 -515.8122 0.17757392 0.1226585 0.070864884 0.33919838 -515.8122 0 526100 -515.8122 -515.8122 3.4370994e-05 0.0017880514 -0.00067037647 -0.0010145619 -515.8122 0 526101 -515.8122 -515.8122 -4.8244466e-05 -0.00051737118 0.00043259011 -5.9952337e-05 -515.8122 0 Loop time of 0.689196 on 1 procs for 586 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.807505424 -515.812195008 -515.812195008 Force two-norm initial, final = 0.955017 1.00691e-06 Force max component initial, final = 0.882283 4.09108e-07 Final line search alpha, max atom move = 1 4.09108e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52378 | 0.52378 | 0.52378 | 0.0 | 76.00 Neigh | 0.080204 | 0.080204 | 0.080204 | 0.0 | 11.64 Comm | 0.018766 | 0.018766 | 0.018766 | 0.0 | 2.72 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.08 Other | | 0.06575 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526101 -515.69826 -515.69826 471.09925 3.1350614 -67.141288 1477.304 -515.69826 0 526200 -515.70582 -515.70582 -21.855453 7.1590566 -71.892406 -0.83301046 -515.70582 0 526300 -515.70587 -515.70587 -0.46415437 -6.043257 2.704182 1.9466118 -515.70587 0 526400 -515.70588 -515.70588 0.11915181 -1.7224938 1.7519001 0.32804916 -515.70588 0 526500 -515.70588 -515.70588 -0.0077860644 -0.20339293 0.040495224 0.13953951 -515.70588 0 526600 -515.70588 -515.70588 0.027900643 -0.030343775 0.15390813 -0.039862426 -515.70588 0 526700 -515.70588 -515.70588 0.00031902564 0.00043823626 -0.0025843955 0.0031032361 -515.70588 0 526800 -515.70588 -515.70588 0.00025530534 0.0001817716 0.00032474336 0.00025940107 -515.70588 0 526900 -515.70588 -515.70588 7.3107441e-09 9.0319406e-09 1.7441544e-08 -4.5412523e-09 -515.70588 0 526968 -515.70588 -515.70588 -1.5652238e-08 3.9580835e-08 -2.7182184e-08 -5.9355364e-08 -515.70588 0 Loop time of 1.07489 on 1 procs for 867 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.698257301 -515.705876859 -515.705876859 Force two-norm initial, final = 1.24543 6.10001e-11 Force max component initial, final = 1.1681 4.69256e-11 Final line search alpha, max atom move = 1 4.69256e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91648 | 0.91648 | 0.91648 | 0.0 | 85.26 Neigh | 0.042376 | 0.042376 | 0.042376 | 0.0 | 3.94 Comm | 0.02638 | 0.02638 | 0.02638 | 0.0 | 2.45 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.08 Other | | 0.08863 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 526968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526968 -515.57894 -515.57894 566.64093 -50.229916 7.0144774 1743.1382 -515.57894 0 527000 -515.58811 -515.58811 -59.972267 119.52646 -222.11626 -77.327005 -515.58811 0 527100 -515.58891 -515.58891 -6.7108519 1.9334718 21.868479 -43.934507 -515.58891 0 527200 -515.58894 -515.58894 0.34333428 -1.5207302 0.92719442 1.6235386 -515.58894 0 527300 -515.58894 -515.58894 -1.0073509 -0.75836045 -0.92419391 -1.3394983 -515.58894 0 527400 -515.58894 -515.58894 -0.00026820825 -0.0012422077 -0.0012958993 0.0017334822 -515.58894 0 527441 -515.58894 -515.58894 0.00012464996 0.00011756265 0.00018979897 6.6588245e-05 -515.58894 0 Loop time of 0.731186 on 1 procs for 473 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.578944137 -515.588938164 -515.588938164 Force two-norm initial, final = 1.46274 4.94021e-07 Force max component initial, final = 1.37878 1.50186e-07 Final line search alpha, max atom move = 1 1.50186e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56536 | 0.56536 | 0.56536 | 0.0 | 77.32 Neigh | 0.080917 | 0.080917 | 0.080917 | 0.0 | 11.07 Comm | 0.036609 | 0.036609 | 0.036609 | 0.0 | 5.01 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.07 Other | | 0.04767 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 166 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 : 527441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527441 -515.46138 -515.46138 592.78494 -76.706854 17.054164 1838.0075 -515.46138 0 527500 -515.47154 -515.47154 -13.032207 2.9847434 -31.557017 -10.524346 -515.47154 0 527600 -515.47183 -515.47183 9.9687804 11.665245 -5.1348223 23.375919 -515.47183 0 527700 -515.47183 -515.47183 0.22411873 1.1485941 -0.35698194 -0.11925597 -515.47183 0 527800 -515.47183 -515.47183 -0.65590178 -0.59406291 -0.74679639 -0.62684603 -515.47183 0 527861 -515.47183 -515.47183 0.0062171285 0.0059459186 0.0083598293 0.0043456377 -515.47183 0 Loop time of 0.70807 on 1 procs for 420 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.461383269 -515.471833468 -515.471833468 Force two-norm initial, final = 1.53886 1.49727e-05 Force max component initial, final = 1.45446 6.61805e-06 Final line search alpha, max atom move = 1 6.61805e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58712 | 0.58712 | 0.58712 | 0.0 | 82.92 Neigh | 0.047424 | 0.047424 | 0.047424 | 0.0 | 6.70 Comm | 0.015945 | 0.015945 | 0.015945 | 0.0 | 2.25 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.07 Other | | 0.05698 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 527861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527861 -515.3516 -515.3516 572.58998 -69.1948 31.00348 1755.9613 -515.3516 0 527900 -515.36052 -515.36052 -131.5562 -291.86868 53.591672 -156.3916 -515.36052 0 528000 -515.36107 -515.36107 1.3312359 2.617776 1.1841085 0.19182311 -515.36107 0 528100 -515.36108 -515.36108 -0.026907392 -0.076418065 -0.39663743 0.39233332 -515.36108 0 528200 -515.36108 -515.36108 0.61365876 0.24255976 0.75957295 0.83884358 -515.36108 0 528300 -515.36108 -515.36108 -0.083942952 -0.050603646 -0.10155767 -0.099667542 -515.36108 0 528400 -515.36108 -515.36108 -0.026971288 -0.04607727 -0.036870712 0.0020341197 -515.36108 0 528500 -515.36108 -515.36108 -0.033793421 -0.028139757 -0.049556665 -0.023683843 -515.36108 0 528563 -515.36108 -515.36108 0.062945849 0.042464091 0.084995848 0.061377608 -515.36108 0 Loop time of 1.56592 on 1 procs for 702 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.351603965 -515.361076293 -515.361076293 Force two-norm initial, final = 1.47161 0.000108318 Force max component initial, final = 1.39014 6.73159e-05 Final line search alpha, max atom move = 1 6.73159e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2559 | 1.2559 | 1.2559 | 0.0 | 80.20 Neigh | 0.11088 | 0.11088 | 0.11088 | 0.0 | 7.08 Comm | 0.039468 | 0.039468 | 0.039468 | 0.0 | 2.52 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.05 Other | | 0.1587 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 528563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528563 -515.33262 -515.33262 135.58776 45.830267 -44.623109 405.55613 -515.33262 0 528600 -515.33314 -515.33314 -6.9854062 2.0440205 -32.825146 9.8249071 -515.33314 0 528700 -515.33317 -515.33317 -0.39147487 -0.050165195 -0.73616261 -0.38809681 -515.33317 0 528800 -515.33317 -515.33317 -0.30418336 -0.16527928 -0.74611841 -0.0011523895 -515.33317 0 528900 -515.33317 -515.33317 -0.16776641 0.095748287 -0.51237697 -0.086670548 -515.33317 0 529000 -515.33317 -515.33317 -0.016734596 -0.090895343 0.055396291 -0.014704735 -515.33317 0 529100 -515.33317 -515.33317 -0.00068901975 -0.00097496297 -0.00040486094 -0.00068723533 -515.33317 0 529200 -515.33317 -515.33317 -2.3235479e-06 -3.256444e-06 -1.1392209e-05 7.6780095e-06 -515.33317 0 529300 -515.33317 -515.33317 -4.9283499e-08 -3.7277509e-08 3.9387756e-08 -1.4996074e-07 -515.33317 0 529360 -515.33317 -515.33317 -5.3756301e-09 3.4215924e-08 -1.9323019e-08 -3.1019795e-08 -515.33317 0 Loop time of 0.871223 on 1 procs for 797 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.332617314 -515.333165813 -515.333165813 Force two-norm initial, final = 0.343764 4.65083e-11 Force max component initial, final = 0.321204 2.71021e-11 Final line search alpha, max atom move = 1 2.71021e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75494 | 0.75494 | 0.75494 | 0.0 | 86.65 Neigh | 0.017098 | 0.017098 | 0.017098 | 0.0 | 1.96 Comm | 0.021314 | 0.021314 | 0.021314 | 0.0 | 2.45 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.09 Other | | 0.07693 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 529360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529360 -515.22434 -515.22434 490.95003 -160.90293 1.7191124 1632.0339 -515.22434 0 529400 -515.23205 -515.23205 -41.237999 -64.38681 -133.93604 74.608853 -515.23205 0 529500 -515.23233 -515.23233 -0.24092284 -3.0048215 7.8183562 -5.5363033 -515.23233 0 529600 -515.23233 -515.23233 -0.87031982 -0.28773488 -1.7840616 -0.53916298 -515.23233 0 529700 -515.23233 -515.23233 -0.48031652 -0.77225799 -0.56430945 -0.10438212 -515.23233 0 529800 -515.23234 -515.23234 0.33163798 -1.3923193 0.38902129 1.9982119 -515.23234 0 529900 -515.23234 -515.23234 -0.031708003 -0.10863675 0.0065308703 0.0069818733 -515.23234 0 529984 -515.23234 -515.23234 -0.00085227759 -0.0017014471 -0.00051020727 -0.00034517838 -515.23234 0 Loop time of 0.778417 on 1 procs for 624 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.224336033 -515.232335248 -515.232335248 Force two-norm initial, final = 1.37063 1.46374e-06 Force max component initial, final = 1.29272 1.34838e-06 Final line search alpha, max atom move = 1 1.34838e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6453 | 0.6453 | 0.6453 | 0.0 | 82.90 Neigh | 0.049286 | 0.049286 | 0.049286 | 0.0 | 6.33 Comm | 0.033009 | 0.033009 | 0.033009 | 0.0 | 4.24 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.08 Other | | 0.05013 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 529984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529984 -515.13728 -515.13728 444.14494 -138.22405 15.955887 1454.703 -515.13728 0 530000 -515.14266 -515.14266 88.672139 152.65809 103.92585 9.4324768 -515.14266 0 530100 -515.14359 -515.14359 4.2370545 -5.5071029 13.879753 4.3385131 -515.14359 0 530200 -515.1436 -515.1436 0.19488176 -0.64059959 1.3562671 -0.13102225 -515.1436 0 530300 -515.1436 -515.1436 0.38170193 -0.62091918 1.2671639 0.4988611 -515.1436 0 530400 -515.1436 -515.1436 0.55920463 0.93022819 0.19566721 0.5517185 -515.1436 0 530500 -515.1436 -515.1436 -0.01635332 -0.025052612 -0.015157584 -0.0088497636 -515.1436 0 530520 -515.1436 -515.1436 -0.0010215576 -0.0014629039 -0.00013113205 -0.0014706368 -515.1436 0 Loop time of 0.703122 on 1 procs for 536 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.137276689 -515.143599861 -515.143599861 Force two-norm initial, final = 1.2204 4.17657e-06 Force max component initial, final = 1.1527 1.16524e-06 Final line search alpha, max atom move = 1 1.16524e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5936 | 0.5936 | 0.5936 | 0.0 | 84.42 Neigh | 0.040138 | 0.040138 | 0.040138 | 0.0 | 5.71 Comm | 0.016049 | 0.016049 | 0.016049 | 0.0 | 2.28 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.08 Other | | 0.05267 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 530520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530520 -515.06376 -515.06376 390.96269 -99.444854 25.207184 1247.1258 -515.06376 0 530600 -515.06835 -515.06835 -19.959844 -53.422285 -7.7774034 1.3201546 -515.06835 0 530700 -515.06841 -515.06841 2.8811977 -8.1322875 12.769706 4.0061744 -515.06841 0 530800 -515.06842 -515.06842 -0.93374907 -0.50183907 2.1740819 -4.47349 -515.06842 0 530900 -515.06842 -515.06842 0.037582255 -0.45115822 0.6312676 -0.067362613 -515.06842 0 530992 -515.06842 -515.06842 0.0040088517 0.00027206525 0.019542528 -0.0077880387 -515.06842 0 Loop time of 0.513787 on 1 procs for 472 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 = -515.063759395 -515.068416338 -515.068416338 Force two-norm initial, final = 1.04453 3.07107e-05 Force max component initial, final = 0.988564 1.54955e-05 Final line search alpha, max atom move = 1 1.54955e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41853 | 0.41853 | 0.41853 | 0.0 | 81.46 Neigh | 0.037977 | 0.037977 | 0.037977 | 0.0 | 7.39 Comm | 0.015667 | 0.015667 | 0.015667 | 0.0 | 3.05 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.09 Other | | 0.04104 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530992 -515.00437 -515.00437 336.86452 -46.733221 31.530809 1025.796 -515.00437 0 531000 -515.00675 -515.00675 -640.91535 -852.90544 -662.23549 -407.60513 -515.00675 0 531100 -515.00755 -515.00755 2.1937086 3.8803377 0.73864366 1.9621444 -515.00755 0 531200 -515.00755 -515.00755 0.32347633 0.062502001 -0.26154468 1.1694717 -515.00755 0 531300 -515.00755 -515.00755 0.21871432 0.50093898 0.030456625 0.12474735 -515.00755 0 531400 -515.00755 -515.00755 -0.042497325 -0.1182532 -0.05605764 0.046818868 -515.00755 0 531500 -515.00755 -515.00755 -0.076064184 -0.12442554 -0.036577903 -0.067189116 -515.00755 0 531568 -515.00755 -515.00755 -0.0072376864 0.0089037517 -0.018242716 -0.012374095 -515.00755 0 Loop time of 0.602454 on 1 procs for 576 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.004374159 -515.007549831 -515.007549831 Force two-norm initial, final = 0.857348 1.89296e-05 Force max component initial, final = 0.813379 1.44689e-05 Final line search alpha, max atom move = 1 1.44689e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50027 | 0.50027 | 0.50027 | 0.0 | 83.04 Neigh | 0.032478 | 0.032478 | 0.032478 | 0.0 | 5.39 Comm | 0.018074 | 0.018074 | 0.018074 | 0.0 | 3.00 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.10 Other | | 0.05091 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 531568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531568 -514.95947 -514.95947 285.862 19.372724 36.485384 801.72789 -514.95947 0 531600 -514.96134 -514.96134 -172.34061 -221.86722 -141.16937 -153.98525 -514.96134 0 531700 -514.96143 -514.96143 -0.051617028 -1.6788179 1.75424 -0.23027314 -514.96143 0 531800 -514.96144 -514.96144 0.17722861 0.94607501 -1.4546961 1.040307 -514.96144 0 531900 -514.96144 -514.96144 1.6770955 1.1420171 2.98358 0.90568954 -514.96144 0 532000 -514.96144 -514.96144 0.045350456 0.13708605 0.054668634 -0.055703319 -514.96144 0 532100 -514.96144 -514.96144 0.0081961344 0.0092473111 0.012318359 0.0030227326 -514.96144 0 532200 -514.96144 -514.96144 0.00022116893 -7.0674445e-06 0.00028784895 0.00038272528 -514.96144 0 532300 -514.96144 -514.96144 6.0590059e-05 6.1076846e-05 4.9450007e-05 7.1243323e-05 -514.96144 0 532400 -514.96144 -514.96144 -3.7053662e-07 -3.4030906e-07 -3.8773926e-07 -3.8356152e-07 -514.96144 0 532428 -514.96144 -514.96144 -1.2615521e-09 -1.6012899e-09 -1.9633381e-10 -1.9870325e-09 -514.96144 0 Loop time of 1.03187 on 1 procs for 860 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.959473759 -514.961438186 -514.961438186 Force two-norm initial, final = 0.669729 4.81973e-12 Force max component initial, final = 0.635885 1.57601e-12 Final line search alpha, max atom move = 1 1.57601e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85278 | 0.85278 | 0.85278 | 0.0 | 82.64 Neigh | 0.031543 | 0.031543 | 0.031543 | 0.0 | 3.06 Comm | 0.040568 | 0.040568 | 0.040568 | 0.0 | 3.93 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.09 Other | | 0.1059 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532428 -514.92947 -514.92947 222.10728 86.344697 11.679946 568.29719 -514.92947 0 532500 -514.93046 -514.93046 -1.4339735 -1.7126205 -4.2430838 1.6537839 -514.93046 0 532600 -514.93048 -514.93048 -1.1075721 -0.12740878 -2.7044325 -0.49087503 -514.93048 0 532700 -514.93048 -514.93048 -0.54521912 -0.012425688 -0.93602955 -0.68720212 -514.93048 0 532800 -514.93048 -514.93048 0.0067975811 0.003023382 0.00053306857 0.016836293 -514.93048 0 532900 -514.93048 -514.93048 0.0033847983 0.006187639 -0.002613885 0.006580641 -514.93048 0 533000 -514.93048 -514.93048 0.0019821725 0.00096113747 0.0049082632 7.7116829e-05 -514.93048 0 533073 -514.93048 -514.93048 -3.8149278e-05 -3.7184178e-05 -0.00023496295 0.00015769929 -514.93048 0 Loop time of 0.836999 on 1 procs for 645 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.929467179 -514.930478363 -514.930478363 Force two-norm initial, final = 0.479052 2.46757e-07 Force max component initial, final = 0.450847 1.86439e-07 Final line search alpha, max atom move = 1 1.86439e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72493 | 0.72493 | 0.72493 | 0.0 | 86.61 Neigh | 0.022722 | 0.022722 | 0.022722 | 0.0 | 2.71 Comm | 0.01894 | 0.01894 | 0.01894 | 0.0 | 2.26 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.012936 | 0.012936 | 0.012936 | 0.0 | 1.55 Other | | 0.05734 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 533073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533073 -514.91383 -514.91383 70.595293 -38.244454 -24.899602 274.92993 -514.91383 0 533100 -514.91405 -514.91405 52.332281 -4.3584454 102.00387 59.351422 -514.91405 0 533200 -514.91407 -514.91407 1.3827422 1.2182704 1.724872 1.2050841 -514.91407 0 533300 -514.91407 -514.91407 -0.23438628 0.027031362 -0.21268258 -0.51750763 -514.91407 0 533400 -514.91407 -514.91407 -0.07144679 -0.062504571 -0.13412993 -0.017705872 -514.91407 0 533495 -514.91407 -514.91407 -0.0001844508 -0.0012186008 0.0006431888 2.205961e-05 -514.91407 0 Loop time of 0.418062 on 1 procs for 422 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 = -514.913828688 -514.914071787 -514.914071787 Force two-norm initial, final = 0.232441 3.67504e-06 Force max component initial, final = 0.21815 9.67009e-07 Final line search alpha, max atom move = 1 9.67009e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35372 | 0.35372 | 0.35372 | 0.0 | 84.61 Neigh | 0.016905 | 0.016905 | 0.016905 | 0.0 | 4.04 Comm | 0.011798 | 0.011798 | 0.011798 | 0.0 | 2.82 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.10 Other | | 0.03515 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533495 -514.91036 -514.91036 13.018925 -5.0412165 -13.367797 57.465789 -514.91036 0 533500 -514.91036 -514.91036 -9.3765232 -6.5657507 -2.173801 -19.390018 -514.91036 0 533600 -514.91037 -514.91037 0.62607634 1.232873 0.32316328 0.32219276 -514.91037 0 533700 -514.91037 -514.91037 0.079539047 0.22249338 0.024189936 -0.008066174 -514.91037 0 533719 -514.91037 -514.91037 -0.083950459 -0.1886625 -0.056184089 -0.0070047885 -514.91037 0 Loop time of 0.346578 on 1 procs for 224 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.910355355 -514.910366518 -514.910366518 Force two-norm initial, final = 0.0494332 0.000161439 Force max component initial, final = 0.0456009 0.000149712 Final line search alpha, max atom move = 1 0.000149712 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31882 | 0.31882 | 0.31882 | 0.0 | 91.99 Neigh | 0.0040205 | 0.0040205 | 0.0040205 | 0.0 | 1.16 Comm | 0.0057461 | 0.0057461 | 0.0057461 | 0.0 | 1.66 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.06 Other | | 0.01772 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533719 -514.91927 -514.91927 -35.609788 44.369312 -1.7802017 -149.41848 -514.91927 0 533800 -514.91935 -514.91935 -1.6424192 -1.0810498 -2.1851175 -1.6610903 -514.91935 0 533900 -514.91935 -514.91935 0.18506838 -0.39111072 -0.63907024 1.5853861 -514.91935 0 534000 -514.91935 -514.91935 0.11023563 0.17827648 0.35718691 -0.20475649 -514.91935 0 534100 -514.91935 -514.91935 0.0039994698 0.021580924 -0.017993258 0.0084107435 -514.91935 0 534200 -514.91935 -514.91935 0.0022579875 0.0020124935 0.0026358267 0.0021256423 -514.91935 0 534300 -514.91935 -514.91935 6.849835e-07 6.863967e-06 3.146643e-06 -7.9556594e-06 -514.91935 0 534400 -514.91935 -514.91935 9.5841373e-08 3.7961249e-07 -4.257194e-07 3.3363103e-07 -514.91935 0 534449 -514.91935 -514.91935 -1.1403443e-08 -1.0332048e-08 -1.5042713e-08 -8.835568e-09 -514.91935 0 Loop time of 0.841945 on 1 procs for 730 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.919274774 -514.919347718 -514.919347718 Force two-norm initial, final = 0.129515 1.92717e-11 Force max component initial, final = 0.11857 1.19366e-11 Final line search alpha, max atom move = 1 1.19366e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70649 | 0.70649 | 0.70649 | 0.0 | 83.91 Neigh | 0.0077724 | 0.0077724 | 0.0077724 | 0.0 | 0.92 Comm | 0.035532 | 0.035532 | 0.035532 | 0.0 | 4.22 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.09 Other | | 0.09123 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 534449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534449 -514.94105 -514.94105 -132.07835 -4.879376 -4.4598319 -386.89585 -514.94105 0 534500 -514.94152 -514.94152 -3.8546583 -8.670194 20.778305 -23.672086 -514.94152 0 534600 -514.94154 -514.94154 0.16386726 1.5267886 -1.452439 0.4172522 -514.94154 0 534700 -514.94154 -514.94154 1.0104878 0.062605586 1.7770587 1.191799 -514.94154 0 534800 -514.94154 -514.94154 0.0048740213 0.0056273889 0.0032501991 0.0057444758 -514.94154 0 534837 -514.94154 -514.94154 -0.0034205232 -0.003360159 -0.0035264738 -0.0033749369 -514.94154 0 Loop time of 0.44253 on 1 procs for 388 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.941046102 -514.941541445 -514.941541445 Force two-norm initial, final = 0.322811 5.65497e-06 Force max component initial, final = 0.307007 2.79796e-06 Final line search alpha, max atom move = 1 2.79796e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33292 | 0.33292 | 0.33292 | 0.0 | 75.23 Neigh | 0.051995 | 0.051995 | 0.051995 | 0.0 | 11.75 Comm | 0.02406 | 0.02406 | 0.02406 | 0.0 | 5.44 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.09 Other | | 0.03309 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 534837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534837 -514.97767 -514.97767 -249.53215 -52.528449 -59.202955 -636.86503 -514.97767 0 534900 -514.97898 -514.97898 1.6931165 13.968546 -10.784532 1.8953358 -514.97898 0 535000 -514.97902 -514.97902 2.1726325 -6.1806524 4.4872529 8.2112971 -514.97902 0 535100 -514.97903 -514.97903 0.57718259 2.6099466 -0.42785198 -0.45054682 -514.97903 0 535200 -514.97903 -514.97903 -0.16959218 -0.15644308 -0.17992528 -0.17240817 -514.97903 0 535300 -514.97903 -514.97903 -0.0039531002 -0.0091602908 -0.0015368814 -0.0011621285 -514.97903 0 535400 -514.97903 -514.97903 -7.5016193e-05 -0.00012789434 -0.0001101235 1.296926e-05 -514.97903 0 535500 -514.97903 -514.97903 -3.1588568e-08 -5.5383512e-08 -3.6138191e-08 -3.2440023e-09 -514.97903 0 535508 -514.97903 -514.97903 -5.0297914e-08 -1.3157362e-08 1.7106657e-08 -1.5484304e-07 -514.97903 0 Loop time of 0.847085 on 1 procs for 671 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.97766829 -514.979025822 -514.979025822 Force two-norm initial, final = 0.535085 2.03593e-10 Force max component initial, final = 0.505301 1.22853e-10 Final line search alpha, max atom move = 1 1.22853e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67658 | 0.67658 | 0.67658 | 0.0 | 79.87 Neigh | 0.036356 | 0.036356 | 0.036356 | 0.0 | 4.29 Comm | 0.035491 | 0.035491 | 0.035491 | 0.0 | 4.19 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.08 Other | | 0.09786 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 535508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535508 -515.02925 -515.02925 -286.84829 18.345699 -54.213582 -824.677 -515.02925 0 535600 -515.03154 -515.03154 -3.2023924 8.5191877 -9.4628264 -8.6635383 -515.03154 0 535700 -515.03157 -515.03157 -0.63438253 1.0505778 -2.4217411 -0.53198427 -515.03157 0 535800 -515.03157 -515.03157 1.4166336 2.9077666 -0.89339144 2.2355256 -515.03157 0 535900 -515.03157 -515.03157 0.050768076 0.14159015 0.070401269 -0.059687191 -515.03157 0 536000 -515.03157 -515.03157 0.013291731 0.029575518 0.0076295683 0.0026701076 -515.03157 0 536024 -515.03157 -515.03157 0.0019952397 0.028615051 0.0085222784 -0.03115161 -515.03157 0 Loop time of 0.558144 on 1 procs for 516 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 = -515.029249686 -515.031570891 -515.031570891 Force two-norm initial, final = 0.690133 4.71213e-05 Force max component initial, final = 0.654176 2.47112e-05 Final line search alpha, max atom move = 1 2.47112e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45382 | 0.45382 | 0.45382 | 0.0 | 81.31 Neigh | 0.039902 | 0.039902 | 0.039902 | 0.0 | 7.15 Comm | 0.017081 | 0.017081 | 0.017081 | 0.0 | 3.06 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.10 Other | | 0.0467 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 536024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536024 -515.0953 -515.0953 -326.1097 75.701735 -48.518572 -1005.5123 -515.0953 0 536100 -515.09872 -515.09872 -5.4690226 -28.195355 10.797593 0.99069345 -515.09872 0 536200 -515.09882 -515.09882 6.1721814 6.4408057 -0.49830818 12.574047 -515.09882 0 536300 -515.09883 -515.09883 -0.30917016 -0.23319152 -0.65279688 -0.041522063 -515.09883 0 536400 -515.09883 -515.09883 0.51341964 0.44920045 0.67237238 0.41868607 -515.09883 0 536500 -515.09883 -515.09883 -0.00098500233 0.00063226168 -0.00031528094 -0.0032719877 -515.09883 0 536600 -515.09883 -515.09883 -7.6458772e-06 -3.8481707e-05 -3.5882123e-05 5.1426198e-05 -515.09883 0 536682 -515.09883 -515.09883 6.9992247e-08 3.5803893e-08 1.1027165e-08 1.6314568e-07 -515.09883 0 Loop time of 1.00378 on 1 procs for 658 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.095302173 -515.098825555 -515.098825555 Force two-norm initial, final = 0.843288 2.35769e-10 Force max component initial, final = 0.797423 1.29387e-10 Final line search alpha, max atom move = 1 1.29387e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86478 | 0.86478 | 0.86478 | 0.0 | 86.15 Neigh | 0.059933 | 0.059933 | 0.059933 | 0.0 | 5.97 Comm | 0.021699 | 0.021699 | 0.021699 | 0.0 | 2.16 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.07 Other | | 0.05658 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 536682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536682 -515.17534 -515.17534 -364.82579 120.21939 -41.228529 -1173.4682 -515.17534 0 536700 -515.17949 -515.17949 158.42996 -112.30099 452.7734 134.81748 -515.17949 0 536800 -515.18024 -515.18024 -11.305533 -37.974352 1.9657541 2.0919987 -515.18024 0 536900 -515.18025 -515.18025 -0.41247944 -3.0254792 2.9371758 -1.1491349 -515.18025 0 537000 -515.18025 -515.18025 -0.28692047 -0.26175879 1.0007175 -1.5997202 -515.18025 0 537100 -515.18025 -515.18025 -0.028652874 -0.06997649 -0.066159479 0.050177347 -515.18025 0 537200 -515.18025 -515.18025 0.001233648 -0.0030874546 -0.0001422511 0.0069306497 -515.18025 0 537300 -515.18025 -515.18025 -0.00016659982 -0.00017376574 -0.00028691207 -3.9121637e-05 -515.18025 0 537313 -515.18025 -515.18025 2.2754583e-06 -6.8973915e-05 1.0972889e-05 6.4827401e-05 -515.18025 0 Loop time of 0.744538 on 1 procs for 631 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.175343368 -515.180254755 -515.180254755 Force two-norm initial, final = 0.9866 9.4064e-08 Force max component initial, final = 0.93035 5.46613e-08 Final line search alpha, max atom move = 1 5.46613e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62082 | 0.62082 | 0.62082 | 0.0 | 83.38 Neigh | 0.044532 | 0.044532 | 0.044532 | 0.0 | 5.98 Comm | 0.022855 | 0.022855 | 0.022855 | 0.0 | 3.07 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.08 Other | | 0.05557 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 537313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537313 -515.26836 -515.26836 -431.98892 133.68694 -31.263979 -1398.3897 -515.26836 0 537400 -515.27477 -515.27477 -12.355268 -22.724002 -12.634254 -1.7075471 -515.27477 0 537500 -515.27484 -515.27484 0.39457433 -2.8795824 1.3703217 2.6929837 -515.27484 0 537600 -515.27485 -515.27485 1.0642105 -3.186915 7.7468889 -1.3673423 -515.27485 0 537700 -515.27485 -515.27485 0.084986266 -0.27419846 0.70560324 -0.17644599 -515.27485 0 537800 -515.27485 -515.27485 0.027990925 0.13758518 0.058615081 -0.11222749 -515.27485 0 537900 -515.27485 -515.27485 0.0071291575 0.040720021 0.0001713577 -0.019503906 -515.27485 0 538000 -515.27485 -515.27485 0.00068141689 0.0017098624 0.00048019319 -0.00014580493 -515.27485 0 538005 -515.27485 -515.27485 -0.00035936043 -0.00015496498 0.00064479383 -0.0015679101 -515.27485 0 Loop time of 0.850392 on 1 procs for 692 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.26836053 -515.274846228 -515.274846228 Force two-norm initial, final = 1.17066 1.35177e-06 Force max component initial, final = 1.10831 1.24276e-06 Final line search alpha, max atom move = 1 1.24276e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72097 | 0.72097 | 0.72097 | 0.0 | 84.78 Neigh | 0.035929 | 0.035929 | 0.035929 | 0.0 | 4.22 Comm | 0.036266 | 0.036266 | 0.036266 | 0.0 | 4.26 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.08 Other | | 0.05639 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 538005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538005 -515.37247 -515.37247 -507.24854 109.11239 -22.705813 -1608.1522 -515.37247 0 538100 -515.38077 -515.38077 -5.3719145 -6.1029949 -12.114412 2.101663 -515.38077 0 538200 -515.38081 -515.38081 0.47248873 3.1880977 1.3235512 -3.0941828 -515.38081 0 538300 -515.38081 -515.38081 -0.48343066 0.72537613 -2.1015452 -0.074122881 -515.38081 0 538400 -515.38081 -515.38081 0.38188163 0.58179536 0.27002746 0.29382207 -515.38081 0 538500 -515.38081 -515.38081 -0.00016725377 -0.001334527 -8.6624948e-05 0.00091939063 -515.38081 0 538512 -515.38081 -515.38081 -0.00055180625 -0.0029298385 -0.00061203497 0.0018864547 -515.38081 0 Loop time of 0.706176 on 1 procs for 507 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.372468854 -515.380810189 -515.380810189 Force two-norm initial, final = 1.33969 2.81807e-06 Force max component initial, final = 1.27409 2.31999e-06 Final line search alpha, max atom move = 1 2.31999e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58016 | 0.58016 | 0.58016 | 0.0 | 82.16 Neigh | 0.03447 | 0.03447 | 0.03447 | 0.0 | 4.88 Comm | 0.047586 | 0.047586 | 0.047586 | 0.0 | 6.74 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.07 Other | | 0.04336 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 538512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538512 -515.48769 -515.48769 -691.70445 -47.291172 -54.545837 -1973.2764 -515.48769 0 538600 -515.49928 -515.49928 -15.629279 -15.031082 -32.32991 0.47315618 -515.49928 0 538700 -515.49954 -515.49954 -15.340101 -19.30061 -17.517898 -9.2017943 -515.49954 0 538800 -515.49954 -515.49954 0.73152193 -0.40544141 1.1927634 1.4072438 -515.49954 0 538900 -515.49954 -515.49954 -0.71481473 -0.81338417 -0.50409769 -0.82696232 -515.49954 0 539000 -515.49954 -515.49954 -0.054333911 0.036427781 -0.026544688 -0.17288483 -515.49954 0 539095 -515.49954 -515.49954 0.11193273 0.0059918926 0.13953716 0.19026915 -515.49954 0 Loop time of 0.588133 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 = -515.487693151 -515.499539687 -515.499539687 Force two-norm initial, final = 1.6294 0.000192923 Force max component initial, final = 1.56274 0.000150699 Final line search alpha, max atom move = 1 0.000150699 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49056 | 0.49056 | 0.49056 | 0.0 | 83.41 Neigh | 0.033095 | 0.033095 | 0.033095 | 0.0 | 5.63 Comm | 0.016938 | 0.016938 | 0.016938 | 0.0 | 2.88 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.09 Other | | 0.04688 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 73 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539095 -515.61628 -515.61628 -685.14988 -31.542172 -46.938519 -1976.9689 -515.61628 0 539100 -515.62407 -515.62407 -65.213539 174.25473 373.45034 -743.3457 -515.62407 0 539200 -515.62833 -515.62833 -1.5277537 -6.8848688 -22.647566 24.949174 -515.62833 0 539300 -515.62835 -515.62835 -0.36144214 -1.6042492 4.7392391 -4.2193163 -515.62835 0 539400 -515.62835 -515.62835 -3.9319253 -2.3554322 -7.7895997 -1.650744 -515.62835 0 539500 -515.62836 -515.62836 0.26015647 1.6781748 -0.97211769 0.074412314 -515.62836 0 539600 -515.62836 -515.62836 0.076556721 0.0065629045 -0.16613316 0.38924042 -515.62836 0 539700 -515.62836 -515.62836 0.014693009 0.050662829 0.10186992 -0.10845373 -515.62836 0 539714 -515.62836 -515.62836 0.0049588824 -0.011402422 -0.0013372918 0.02761636 -515.62836 0 Loop time of 0.645678 on 1 procs for 619 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 = -515.616279426 -515.628355628 -515.628355628 Force two-norm initial, final = 1.63557 3.71255e-05 Force max component initial, final = 1.56479 2.18614e-05 Final line search alpha, max atom move = 1 2.18614e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53606 | 0.53606 | 0.53606 | 0.0 | 83.02 Neigh | 0.037388 | 0.037388 | 0.037388 | 0.0 | 5.79 Comm | 0.018976 | 0.018976 | 0.018976 | 0.0 | 2.94 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.10 Other | | 0.05246 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539714 -515.74647 -515.74647 -634.46027 -49.019876 15.174758 -1869.5357 -515.74647 0 539800 -515.75737 -515.75737 3.6619992 -4.017277 82.452393 -67.449118 -515.75737 0 539900 -515.7574 -515.7574 -2.3785242 2.1319613 -5.9261233 -3.3414105 -515.7574 0 540000 -515.7574 -515.7574 -0.20450538 -2.6793566 0.62749771 1.4383428 -515.7574 0 540100 -515.7574 -515.7574 -0.022154254 -0.011726692 0.062689506 -0.11742558 -515.7574 0 540200 -515.7574 -515.7574 0.019330864 0.00079088476 0.047730964 0.0094707435 -515.7574 0 540300 -515.7574 -515.7574 -4.9416121e-05 -0.0003832512 4.9805373e-05 0.00018519747 -515.7574 0 540400 -515.7574 -515.7574 -4.0221995e-05 4.037259e-05 3.7401894e-05 -0.00019844047 -515.7574 0 540500 -515.7574 -515.7574 -4.0276621e-07 -1.338714e-06 -6.46433e-07 7.768484e-07 -515.7574 0 540567 -515.7574 -515.7574 1.1636123e-09 8.664627e-09 -1.4813572e-09 -3.6924328e-09 -515.7574 0 Loop time of 0.888123 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 = -515.746466267 -515.757403705 -515.757403705 Force two-norm initial, final = 1.5495 1.45144e-11 Force max component initial, final = 1.47899 6.85033e-12 Final line search alpha, max atom move = 1 6.85033e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7527 | 0.7527 | 0.7527 | 0.0 | 84.75 Neigh | 0.034985 | 0.034985 | 0.034985 | 0.0 | 3.94 Comm | 0.025154 | 0.025154 | 0.025154 | 0.0 | 2.83 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.10 Other | | 0.07424 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 83 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540567 -515.86606 -515.86606 -580.49054 -145.21125 59.70272 -1655.9631 -515.86606 0 540600 -515.87418 -515.87418 11.615687 72.585093 -232.3849 194.64687 -515.87418 0 540700 -515.87473 -515.87473 1.2233907 -1.3501599 3.8235619 1.19677 -515.87473 0 540800 -515.87474 -515.87474 0.42681872 1.9983096 -1.3099249 0.59207147 -515.87474 0 540900 -515.87474 -515.87474 0.3770049 -0.04061122 1.3727695 -0.2011436 -515.87474 0 541000 -515.87474 -515.87474 -0.012389743 -0.01109666 -0.01457776 -0.01149481 -515.87474 0 541021 -515.87474 -515.87474 0.0073822693 0.0071210781 0.0071864269 0.007839303 -515.87474 0 Loop time of 0.481625 on 1 procs for 454 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 = -515.866064212 -515.87473719 -515.87473719 Force two-norm initial, final = 1.37975 1.18675e-05 Force max component initial, final = 1.30943 6.19969e-06 Final line search alpha, max atom move = 1 6.19969e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39097 | 0.39097 | 0.39097 | 0.0 | 81.18 Neigh | 0.037124 | 0.037124 | 0.037124 | 0.0 | 7.71 Comm | 0.014566 | 0.014566 | 0.014566 | 0.0 | 3.02 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.09 Other | | 0.03842 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 541021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541021 -515.96352 -515.96352 -480.39187 -256.00043 120.86135 -1306.0365 -515.96352 0 541100 -515.96882 -515.96882 -4.6258622 -24.942175 -2.7501914 13.81478 -515.96882 0 541200 -515.96889 -515.96889 -5.3392139 -1.0724211 -4.0339457 -10.911275 -515.96889 0 541300 -515.96889 -515.96889 -0.037809104 -0.016629092 0.19849351 -0.29529173 -515.96889 0 541400 -515.96889 -515.96889 -1.3437259e-05 -2.5298496e-05 9.5968055e-05 -0.00011098134 -515.96889 0 541499 -515.96889 -515.96889 -1.8083738e-07 -1.2808033e-06 1.3443463e-06 -6.0605512e-07 -515.96889 0 Loop time of 0.489952 on 1 procs for 478 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.963517009 -515.968888836 -515.968888836 Force two-norm initial, final = 1.10791 1.55414e-09 Force max component initial, final = 1.03232 1.06218e-09 Final line search alpha, max atom move = 1 1.06218e-09 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41076 | 0.41076 | 0.41076 | 0.0 | 83.84 Neigh | 0.02561 | 0.02561 | 0.02561 | 0.0 | 5.23 Comm | 0.013955 | 0.013955 | 0.013955 | 0.0 | 2.85 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.09 Other | | 0.0391 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 541499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541499 -516.02649 -516.02649 -310.70875 -330.83738 221.1917 -822.48058 -516.02649 0 541500 -516.02661 -516.02661 198.2597 155.41794 362.80177 76.559391 -516.02661 0 541600 -516.0286 -516.0286 2.1742134 2.366773 0.70268371 3.4531836 -516.0286 0 541700 -516.0286 -516.0286 3.4469369 4.3991422 1.8722793 4.0693892 -516.0286 0 541800 -516.0286 -516.0286 1.8832127 1.4790068 2.8180662 1.3525651 -516.0286 0 541900 -516.0286 -516.0286 -0.068329151 -0.22438295 0.34133627 -0.32194077 -516.0286 0 542000 -516.0286 -516.0286 0.0060065055 -0.0011464859 0.011892959 0.007273043 -516.0286 0 542100 -516.0286 -516.0286 0.00028858277 0.00072193239 -0.00022835512 0.00037217106 -516.0286 0 542164 -516.0286 -516.0286 -9.6120413e-05 -0.00035276741 -2.2692456e-05 8.7098624e-05 -516.0286 0 Loop time of 0.722485 on 1 procs for 665 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.026492432 -516.028602211 -516.028602211 Force two-norm initial, final = 0.752499 4.60969e-07 Force max component initial, final = 0.649902 2.78713e-07 Final line search alpha, max atom move = 1 2.78713e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61013 | 0.61013 | 0.61013 | 0.0 | 84.45 Neigh | 0.036269 | 0.036269 | 0.036269 | 0.0 | 5.02 Comm | 0.019254 | 0.019254 | 0.019254 | 0.0 | 2.67 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.09 Other | | 0.05605 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 542164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542164 -516.04825 -516.04825 -125.17895 -399.85551 309.84002 -285.52135 -516.04825 0 542200 -516.04852 -516.04852 -30.663268 -32.057587 -50.152118 -9.7800993 -516.04852 0 542300 -516.04854 -516.04854 -2.8120292 -4.3946567 -3.0718002 -0.9696306 -516.04854 0 542400 -516.04854 -516.04854 0.84170224 2.1977397 2.5575258 -2.2301588 -516.04854 0 542500 -516.04854 -516.04854 1.5396761 1.2503567 1.0359065 2.332765 -516.04854 0 542600 -516.04854 -516.04854 0.080446714 0.050341527 0.11901623 0.071982385 -516.04854 0 542616 -516.04854 -516.04854 0.058401418 0.0038990304 0.12361098 0.047694245 -516.04854 0 Loop time of 0.496209 on 1 procs for 452 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.048254534 -516.048539167 -516.048539167 Force two-norm initial, final = 0.464542 0.000105209 Force max component initial, final = 0.315895 9.7631e-05 Final line search alpha, max atom move = 1 9.7631e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42128 | 0.42128 | 0.42128 | 0.0 | 84.90 Neigh | 0.012699 | 0.012699 | 0.012699 | 0.0 | 2.56 Comm | 0.012722 | 0.012722 | 0.012722 | 0.0 | 2.56 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.09 Other | | 0.04895 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 542616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542616 -516.03099 -516.03099 51.731588 -439.94399 373.18338 221.95537 -516.03099 0 542700 -516.03121 -516.03121 -5.1157754 -1.4644165 -7.0836703 -6.7992393 -516.03121 0 542800 -516.03121 -516.03121 0.041511586 -0.62746776 0.64443229 0.10757022 -516.03121 0 542900 -516.03121 -516.03121 0.12965026 -0.1537472 0.10470699 0.43799099 -516.03121 0 543000 -516.03121 -516.03121 0.085000586 -0.22147715 0.1030761 0.3734028 -516.03121 0 543100 -516.03121 -516.03121 -0.0034337423 -0.0039094208 -0.0017454767 -0.0046463293 -516.03121 0 543200 -516.03121 -516.03121 6.9007902e-07 -3.6662501e-08 3.8641872e-06 -1.7572876e-06 -516.03121 0 543223 -516.03121 -516.03121 -1.1654992e-05 -3.2821749e-05 -1.2730121e-05 1.0586893e-05 -516.03121 0 Loop time of 0.644857 on 1 procs for 607 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.030986925 -516.031213766 -516.031213766 Force two-norm initial, final = 0.492167 2.92718e-08 Force max component initial, final = 0.34754 2.59347e-08 Final line search alpha, max atom move = 1 2.59347e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55724 | 0.55724 | 0.55724 | 0.0 | 86.41 Neigh | 0.011897 | 0.011897 | 0.011897 | 0.0 | 1.84 Comm | 0.01649 | 0.01649 | 0.01649 | 0.0 | 2.56 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.09 Other | | 0.05849 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 543223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543223 -515.98418 -515.98418 197.09367 -437.37015 402.75202 625.89913 -515.98418 0 543300 -515.98541 -515.98541 -42.510868 -47.523206 -58.923803 -21.085595 -515.98541 0 543400 -515.98543 -515.98543 -0.30387545 -1.4082814 0.47434757 0.022307462 -515.98543 0 543500 -515.98543 -515.98543 -0.516386 -0.45374516 -0.63065895 -0.46475391 -515.98543 0 543600 -515.98543 -515.98543 0.0013379148 -0.016682374 0.025533405 -0.0048372869 -515.98543 0 543682 -515.98543 -515.98543 -0.00057277663 -0.0015683968 -0.001212515 0.0010625819 -515.98543 0 Loop time of 0.50591 on 1 procs for 459 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 = -515.98417977 -515.985428141 -515.985428141 Force two-norm initial, final = 0.702218 1.34399e-05 Force max component initial, final = 0.494453 2.47317e-06 Final line search alpha, max atom move = 1 2.47317e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41181 | 0.41181 | 0.41181 | 0.0 | 81.40 Neigh | 0.028713 | 0.028713 | 0.028713 | 0.0 | 5.68 Comm | 0.024756 | 0.024756 | 0.024756 | 0.0 | 4.89 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.09 Other | | 0.04009 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543682 -515.92044 -515.92044 299.16958 -390.04075 399.63598 887.9135 -515.92044 0 543700 -515.92247 -515.92247 -81.532733 -16.662092 -325.57229 97.636185 -515.92247 0 543800 -515.92278 -515.92278 16.423069 37.796125 -20.935151 32.408231 -515.92278 0 543900 -515.92279 -515.92279 1.4627206 2.0030735 1.7034798 0.6816085 -515.92279 0 544000 -515.92279 -515.92279 0.83092703 1.0851438 0.60527116 0.80236611 -515.92279 0 544100 -515.92279 -515.92279 -0.0021806836 -0.026685797 -0.026724646 0.046868391 -515.92279 0 544182 -515.92279 -515.92279 0.026830385 -0.026517283 0.0062588871 0.10074955 -515.92279 0 Loop time of 0.506838 on 1 procs for 500 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 = -515.920438639 -515.922787458 -515.922787458 Force two-norm initial, final = 0.861081 8.25576e-05 Force max component initial, final = 0.701524 7.95932e-05 Final line search alpha, max atom move = 1 7.95932e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42192 | 0.42192 | 0.42192 | 0.0 | 83.24 Neigh | 0.028682 | 0.028682 | 0.028682 | 0.0 | 5.66 Comm | 0.014688 | 0.014688 | 0.014688 | 0.0 | 2.90 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.10 Other | | 0.04095 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544182 -515.85163 -515.85163 358.31268 -303.69983 370.91313 1007.7247 -515.85163 0 544200 -515.85411 -515.85411 17.811548 110.345 -137.92505 81.014694 -515.85411 0 544300 -515.85454 -515.85454 3.2965855 -8.1646867 3.8520248 14.202418 -515.85454 0 544400 -515.85454 -515.85454 -0.63729764 0.30899499 -0.83823761 -1.3826503 -515.85454 0 544500 -515.85454 -515.85454 -1.002137 -0.96642972 -1.5705675 -0.4694138 -515.85454 0 544600 -515.85454 -515.85454 -0.30551697 -0.53952233 -0.16458413 -0.21244444 -515.85454 0 544700 -515.85454 -515.85454 0.041877067 -0.13490069 0.29748339 -0.036951504 -515.85454 0 544800 -515.85454 -515.85454 0.008209811 -0.031963921 0.086871102 -0.030277748 -515.85454 0 544900 -515.85454 -515.85454 0.17048105 -0.040027534 0.33416843 0.21730225 -515.85454 0 544984 -515.85454 -515.85454 -0.0006118041 0.009026973 0.0038246114 -0.014686997 -515.85454 0 Loop time of 0.849639 on 1 procs for 802 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 = -515.851626634 -515.854541631 -515.854541631 Force two-norm initial, final = 0.919645 1.40352e-05 Force max component initial, final = 0.796327 1.16051e-05 Final line search alpha, max atom move = 1 1.16051e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72067 | 0.72067 | 0.72067 | 0.0 | 84.82 Neigh | 0.031883 | 0.031883 | 0.031883 | 0.0 | 3.75 Comm | 0.023996 | 0.023996 | 0.023996 | 0.0 | 2.82 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.10 Other | | 0.0721 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 544984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544984 -515.78707 -515.78707 383.32968 -185.54582 326.02675 1009.5081 -515.78707 0 545000 -515.78948 -515.78948 20.301086 -2.7812671 37.323822 26.360704 -515.78948 0 545100 -515.78991 -515.78991 -2.7805861 0.12821948 8.3709822 -16.84096 -515.78991 0 545200 -515.78992 -515.78992 -0.93380395 -1.7779455 -0.88006874 -0.14339758 -515.78992 0 545300 -515.78992 -515.78992 0.40567312 0.16306629 0.88289475 0.17105833 -515.78992 0 545400 -515.78992 -515.78992 0.030657644 0.034417847 0.024274646 0.033280439 -515.78992 0 545427 -515.78992 -515.78992 -0.075632348 -0.11728355 -0.020245907 -0.089367584 -515.78992 0 Loop time of 0.454143 on 1 procs for 443 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 = -515.787070181 -515.78991785 -515.78991785 Force two-norm initial, final = 0.888915 0.000117958 Force max component initial, final = 0.797912 9.27319e-05 Final line search alpha, max atom move = 1 9.27319e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37773 | 0.37773 | 0.37773 | 0.0 | 83.17 Neigh | 0.025304 | 0.025304 | 0.025304 | 0.0 | 5.57 Comm | 0.013394 | 0.013394 | 0.013394 | 0.0 | 2.95 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.09 Other | | 0.03719 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545427 -515.73345 -515.73345 381.97691 -50.647868 272.17077 924.40782 -515.73345 0 545500 -515.73575 -515.73575 -11.711838 -14.281748 -9.9505067 -10.903258 -515.73575 0 545600 -515.73577 -515.73577 -0.64383787 -1.708935 -2.412012 2.1894334 -515.73577 0 545700 -515.73577 -515.73577 -0.3787244 -0.33469987 1.8244617 -2.625935 -515.73577 0 545800 -515.73577 -515.73577 -1.0526485 -1.0335314 -1.162473 -0.96194122 -515.73577 0 545900 -515.73577 -515.73577 -0.00086803209 0.0051697089 -0.0050455472 -0.002728258 -515.73577 0 546000 -515.73577 -515.73577 -5.539309e-06 -6.9174098e-06 -4.456416e-06 -5.2441013e-06 -515.73577 0 546100 -515.73577 -515.73577 -1.1751013e-07 -3.7764122e-07 -1.1942545e-07 1.4453627e-07 -515.73577 0 546200 -515.73577 -515.73577 7.1968674e-09 -2.109113e-08 -1.6084024e-08 5.8765756e-08 -515.73577 0 546217 -515.73577 -515.73577 -4.0635813e-09 -1.3043641e-08 -7.2220376e-09 8.0749349e-09 -515.73577 0 Loop time of 0.808314 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 = -515.733452062 -515.735771138 -515.735771138 Force two-norm initial, final = 0.796275 1.65369e-11 Force max component initial, final = 0.730824 1.0315e-11 Final line search alpha, max atom move = 1 1.0315e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68429 | 0.68429 | 0.68429 | 0.0 | 84.66 Neigh | 0.033307 | 0.033307 | 0.033307 | 0.0 | 4.12 Comm | 0.022818 | 0.022818 | 0.022818 | 0.0 | 2.82 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.09 Other | | 0.06698 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 546217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546217 -515.69327 -515.69327 283.11141 -77.903447 190.77051 736.46716 -515.69327 0 546300 -515.69467 -515.69467 -9.1048112 -6.304966 -2.8914846 -18.117983 -515.69467 0 546400 -515.69469 -515.69469 -2.2831561 -1.9880592 -2.4801526 -2.3812565 -515.69469 0 546500 -515.69469 -515.69469 0.071991384 -0.031234959 0.29964577 -0.052436657 -515.69469 0 546600 -515.69469 -515.69469 -0.01058559 -0.01525637 -0.015090695 -0.0014097041 -515.69469 0 546700 -515.69469 -515.69469 -5.0117722e-07 -2.5560414e-06 7.7505118e-07 2.7745861e-07 -515.69469 0 546720 -515.69469 -515.69469 -1.0433106e-06 -4.9275076e-07 -2.5096005e-06 -1.2758063e-07 -515.69469 0 Loop time of 0.645714 on 1 procs for 503 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.693273089 -515.694688313 -515.694688313 Force two-norm initial, final = 0.629157 1.37201e-08 Force max component initial, final = 0.58238 3.16519e-09 Final line search alpha, max atom move = 1 3.16519e-09 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54018 | 0.54018 | 0.54018 | 0.0 | 83.66 Neigh | 0.035383 | 0.035383 | 0.035383 | 0.0 | 5.48 Comm | 0.014462 | 0.014462 | 0.014462 | 0.0 | 2.24 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.08 Other | | 0.05508 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 546720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546720 -515.66731 -515.66731 224.63988 -3.544112 129.44648 548.01727 -515.66731 0 546800 -515.66803 -515.66803 -2.4914212 -0.93525428 -0.51132357 -6.0276858 -515.66803 0 546900 -515.66803 -515.66803 0.022636155 -0.26611453 -0.0089610428 0.34298404 -515.66803 0 547000 -515.66803 -515.66803 0.11073564 0.14557312 0.089486839 0.097146969 -515.66803 0 547100 -515.66803 -515.66803 0.0028078518 0.0033608138 0.0022867553 0.0027759861 -515.66803 0 547200 -515.66803 -515.66803 -1.6518458e-08 2.7067994e-07 -2.1679448e-07 -1.0344082e-07 -515.66803 0 547300 -515.66803 -515.66803 6.6997259e-09 -8.8921889e-09 1.5166976e-08 1.3824391e-08 -515.66803 0 547332 -515.66803 -515.66803 9.1725112e-10 1.7479391e-09 1.0254984e-09 -2.1684176e-11 -515.66803 0 Loop time of 0.849471 on 1 procs for 612 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.667308702 -515.66803404 -515.66803404 Force two-norm initial, final = 0.461139 4.72727e-12 Force max component initial, final = 0.433438 1.38269e-12 Final line search alpha, max atom move = 1 1.38269e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73381 | 0.73381 | 0.73381 | 0.0 | 86.38 Neigh | 0.02688 | 0.02688 | 0.02688 | 0.0 | 3.16 Comm | 0.017501 | 0.017501 | 0.017501 | 0.0 | 2.06 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.07 Other | | 0.07055 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 547332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547332 -515.65462 -515.65462 110.08893 -49.548293 63.587703 316.22737 -515.65462 0 547400 -515.65481 -515.65481 -0.30962143 3.4200887 -0.25822231 -4.0907307 -515.65481 0 547500 -515.65482 -515.65482 -0.04314244 -0.0072390936 -0.077196155 -0.044992071 -515.65482 0 547600 -515.65482 -515.65482 0.003814645 0.0065679889 0.0042476091 0.00062833714 -515.65482 0 547628 -515.65482 -515.65482 0.0013491159 0.0011529105 0.00067975672 0.0022146804 -515.65482 0 Loop time of 0.659917 on 1 procs for 296 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.654621801 -515.654817027 -515.654817027 Force two-norm initial, final = 0.263968 2.71074e-06 Force max component initial, final = 0.250147 1.75184e-06 Final line search alpha, max atom move = 1 1.75184e-06 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56687 | 0.56687 | 0.56687 | 0.0 | 85.90 Neigh | 0.014523 | 0.014523 | 0.014523 | 0.0 | 2.20 Comm | 0.0091097 | 0.0091097 | 0.0091097 | 0.0 | 1.38 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.05 Other | | 0.06903 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547628 -515.65461 -515.65461 50.223265 33.131266 5.1344116 112.40412 -515.65461 0 547700 -515.65463 -515.65463 -2.2500295 -1.702456 -1.4048624 -3.6427699 -515.65463 0 547800 -515.65463 -515.65463 -0.080559394 -0.15496907 -0.048489436 -0.038219673 -515.65463 0 547900 -515.65463 -515.65463 0.0055970853 0.002285256 0.0086562049 0.0058497949 -515.65463 0 547968 -515.65463 -515.65463 9.8127475e-05 0.00036886237 -0.00052389468 0.00044941473 -515.65463 0 Loop time of 0.725615 on 1 procs for 340 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.654611782 -515.654626652 -515.654626652 Force two-norm initial, final = 0.0934348 7.25474e-07 Force max component initial, final = 0.0889221 4.14467e-07 Final line search alpha, max atom move = 1 4.14467e-07 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63177 | 0.63177 | 0.63177 | 0.0 | 87.07 Neigh | 0.016495 | 0.016495 | 0.016495 | 0.0 | 2.27 Comm | 0.025374 | 0.025374 | 0.025374 | 0.0 | 3.50 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.05 Other | | 0.05155 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 547968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547968 -515.66721 -515.66721 -32.696697 94.825853 -63.754002 -129.16194 -515.66721 0 548000 -515.66734 -515.66734 0.006041156 -2.4743078 -10.930257 13.422688 -515.66734 0 548100 -515.66734 -515.66734 -0.16833581 -0.16737005 -0.14814883 -0.18948856 -515.66734 0 548200 -515.66734 -515.66734 -0.13696802 -0.01728652 -0.53100186 0.13738432 -515.66734 0 548221 -515.66734 -515.66734 0.040417115 0.092892832 0.033915535 -0.0055570218 -515.66734 0 Loop time of 0.42014 on 1 procs for 253 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.667210689 -515.667343179 -515.667343179 Force two-norm initial, final = 0.149235 0.000117088 Force max component initial, final = 0.102182 7.34843e-05 Final line search alpha, max atom move = 1 7.34843e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36304 | 0.36304 | 0.36304 | 0.0 | 86.41 Neigh | 0.022183 | 0.022183 | 0.022183 | 0.0 | 5.28 Comm | 0.0084879 | 0.0084879 | 0.0084879 | 0.0 | 2.02 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.07 Other | | 0.02607 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 548221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548221 -515.69358 -515.69358 -140.64564 27.374156 -120.68822 -328.62285 -515.69358 0 548300 -515.69415 -515.69415 -4.2378497 7.4115593 -18.300615 -1.8244936 -515.69415 0 548400 -515.69416 -515.69416 0.045083459 -0.44183096 0.90716967 -0.33008833 -515.69416 0 548500 -515.69416 -515.69416 -0.0053652934 0.055932639 0.055682674 -0.12771119 -515.69416 0 548524 -515.69416 -515.69416 0.086805798 0.0029100728 0.14476898 0.11273834 -515.69416 0 Loop time of 0.375316 on 1 procs for 303 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.693578154 -515.694160702 -515.694160702 Force two-norm initial, final = 0.302378 0.00014749 Force max component initial, final = 0.259971 0.000114514 Final line search alpha, max atom move = 1 0.000114514 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29675 | 0.29675 | 0.29675 | 0.0 | 79.07 Neigh | 0.035072 | 0.035072 | 0.035072 | 0.0 | 9.34 Comm | 0.011722 | 0.011722 | 0.011722 | 0.0 | 3.12 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.09 Other | | 0.03137 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548524 -515.73332 -515.73332 -180.89561 106.84202 -173.21903 -476.30981 -515.73332 0 548600 -515.73442 -515.73442 -12.594505 -30.933818 13.251284 -20.100981 -515.73442 0 548700 -515.73444 -515.73444 1.4644664 0.87455353 1.4964275 2.0224183 -515.73444 0 548800 -515.73444 -515.73444 -0.13141344 0.19007637 0.31878535 -0.90310202 -515.73444 0 548900 -515.73444 -515.73444 -0.64636598 -0.6499514 -1.1845236 -0.10462294 -515.73444 0 549000 -515.73444 -515.73444 -0.0011426416 -0.0043546174 -0.015196768 0.01612346 -515.73444 0 549100 -515.73444 -515.73444 0.00016037504 0.00015118353 0.00020990821 0.00012003339 -515.73444 0 549200 -515.73444 -515.73444 -2.3773689e-07 -1.2160824e-07 -2.0444482e-07 -3.8715763e-07 -515.73444 0 549240 -515.73444 -515.73444 -5.8025011e-08 -2.1390172e-07 -2.2075635e-07 2.6058303e-07 -515.73444 0 Loop time of 0.974989 on 1 procs for 716 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.733323451 -515.734435911 -515.734435911 Force two-norm initial, final = 0.440787 3.97019e-10 Force max component initial, final = 0.376762 2.06125e-10 Final line search alpha, max atom move = 1 2.06125e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85946 | 0.85946 | 0.85946 | 0.0 | 88.15 Neigh | 0.021356 | 0.021356 | 0.021356 | 0.0 | 2.19 Comm | 0.022386 | 0.022386 | 0.022386 | 0.0 | 2.30 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.08 Other | | 0.07086 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549240 -515.78496 -515.78496 -292.94934 86.135474 -248.87083 -716.11266 -515.78496 0 549300 -515.78688 -515.78688 -10.485731 -29.627455 39.747199 -41.576939 -515.78688 0 549400 -515.78695 -515.78695 -1.1640553 0.89989321 -9.8150857 5.4230266 -515.78695 0 549500 -515.78695 -515.78695 0.70845155 1.3196921 -0.080777009 0.88643954 -515.78695 0 549600 -515.78695 -515.78695 -0.078454901 -0.56240142 0.39314085 -0.066104134 -515.78695 0 549700 -515.78695 -515.78695 -0.070447324 -0.078571109 -0.11971636 -0.013054508 -515.78695 0 549711 -515.78695 -515.78695 0.018200081 0.012397077 0.023514124 0.018689041 -515.78695 0 Loop time of 0.558454 on 1 procs for 471 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.784959684 -515.786948028 -515.786948028 Force two-norm initial, final = 0.638315 2.93378e-05 Force max component initial, final = 0.566363 1.85937e-05 Final line search alpha, max atom move = 1 1.85937e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45172 | 0.45172 | 0.45172 | 0.0 | 80.89 Neigh | 0.040819 | 0.040819 | 0.040819 | 0.0 | 7.31 Comm | 0.016836 | 0.016836 | 0.016836 | 0.0 | 3.01 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.10 Other | | 0.04843 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 549711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549711 -515.84456 -515.84456 -284.62591 207.00786 -289.93654 -770.94906 -515.84456 0 549800 -515.84686 -515.84686 -6.1686248 -4.5331565 -5.5758033 -8.3969147 -515.84686 0 549900 -515.84687 -515.84687 -1.6862058 -4.6554557 -1.3104775 0.90731581 -515.84687 0 550000 -515.84687 -515.84687 3.0582777 2.4487721 3.4758008 3.2502603 -515.84687 0 550100 -515.84687 -515.84687 -0.11239634 -0.10120679 -0.11239372 -0.12358851 -515.84687 0 550200 -515.84687 -515.84687 -0.0050531251 -0.0043156786 -0.0088078526 -0.0020358443 -515.84687 0 550300 -515.84687 -515.84687 0.0022785818 0.00074882909 0.0023801249 0.0037067915 -515.84687 0 550333 -515.84687 -515.84687 0.00019906281 -5.9192504e-06 -0.0004275351 0.0010306428 -515.84687 0 Loop time of 1.06947 on 1 procs for 622 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.84455708 -515.846868844 -515.846868844 Force two-norm initial, final = 0.707663 8.91752e-07 Force max component initial, final = 0.609602 8.14989e-07 Final line search alpha, max atom move = 1 8.14989e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84839 | 0.84839 | 0.84839 | 0.0 | 79.33 Neigh | 0.065565 | 0.065565 | 0.065565 | 0.0 | 6.13 Comm | 0.040392 | 0.040392 | 0.040392 | 0.0 | 3.78 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.07 Other | | 0.1143 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550333 -515.90468 -515.90468 -240.61414 310.19338 -319.84209 -712.19371 -515.90468 0 550400 -515.90669 -515.90669 6.4445823 50.26975 -61.626305 30.690301 -515.90669 0 550500 -515.90678 -515.90678 -3.7941012 -18.878251 8.3929022 -0.89695472 -515.90678 0 550600 -515.90678 -515.90678 -1.2669713 0.34736865 -1.7043934 -2.4438891 -515.90678 0 550700 -515.90678 -515.90678 -0.32579844 -0.329023 -0.42681939 -0.22155293 -515.90678 0 550800 -515.90678 -515.90678 -0.0037488794 -0.011386816 0.0066673887 -0.0065272108 -515.90678 0 550900 -515.90678 -515.90678 -0.00018540887 -0.00012564834 -0.00022925271 -0.00020132554 -515.90678 0 551000 -515.90678 -515.90678 -1.353154e-06 -1.5658966e-06 -1.2387691e-06 -1.2547964e-06 -515.90678 0 551097 -515.90678 -515.90678 -1.9335991e-08 -2.2838578e-08 -1.2382943e-08 -2.2786451e-08 -515.90678 0 Loop time of 1.26419 on 1 procs for 764 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.904677679 -515.906779754 -515.906779754 Force two-norm initial, final = 0.69785 3.40166e-11 Force max component initial, final = 0.563026 1.80487e-11 Final line search alpha, max atom move = 1 1.80487e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0383 | 1.0383 | 1.0383 | 0.0 | 82.13 Neigh | 0.095431 | 0.095431 | 0.095431 | 0.0 | 7.55 Comm | 0.026587 | 0.026587 | 0.026587 | 0.0 | 2.10 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.013111 | 0.013111 | 0.013111 | 0.0 | 1.04 Other | | 0.09059 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 551097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551097 -515.95594 -515.95594 -184.73821 373.54428 -338.4208 -589.33812 -515.95594 0 551100 -515.95618 -515.95618 59.134432 -439.312 544.79532 71.919975 -515.95618 0 551200 -515.95746 -515.95746 12.321872 0.1702793 21.657741 15.137597 -515.95746 0 551300 -515.95747 -515.95747 0.031017279 -0.11789183 0.077815569 0.1331281 -515.95747 0 551400 -515.95747 -515.95747 -0.0025843839 0.00058694615 0.0036018516 -0.011941949 -515.95747 0 551493 -515.95747 -515.95747 0.0068820174 0.0045966381 0.011379335 0.0046700791 -515.95747 0 Loop time of 0.581566 on 1 procs for 396 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.955937673 -515.957470418 -515.957470418 Force two-norm initial, final = 0.638418 1.04426e-05 Force max component initial, final = 0.465819 8.99422e-06 Final line search alpha, max atom move = 1 8.99422e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48531 | 0.48531 | 0.48531 | 0.0 | 83.45 Neigh | 0.031748 | 0.031748 | 0.031748 | 0.0 | 5.46 Comm | 0.013218 | 0.013218 | 0.013218 | 0.0 | 2.27 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.07 Other | | 0.05077 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551493 -515.98936 -515.98936 -123.39027 390.53257 -341.77027 -418.9331 -515.98936 0 551500 -515.98983 -515.98983 29.434886 27.983178 40.373738 19.947742 -515.98983 0 551600 -515.99005 -515.99005 0.010478948 -3.8624037 6.6495288 -2.7556883 -515.99005 0 551700 -515.99005 -515.99005 0.43156868 0.82423844 -0.0037996477 0.47426726 -515.99005 0 551800 -515.99005 -515.99005 0.47235702 0.37334312 0.74663223 0.29709572 -515.99005 0 551863 -515.99005 -515.99005 0.05973711 0.029527636 0.062849005 0.086834688 -515.99005 0 Loop time of 0.492496 on 1 procs for 370 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.989356825 -515.990047888 -515.990047888 Force two-norm initial, final = 0.539023 0.000103365 Force max component initial, final = 0.33108 6.86292e-05 Final line search alpha, max atom move = 1 6.86292e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39541 | 0.39541 | 0.39541 | 0.0 | 80.29 Neigh | 0.021243 | 0.021243 | 0.021243 | 0.0 | 4.31 Comm | 0.012044 | 0.012044 | 0.012044 | 0.0 | 2.45 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.09 Other | | 0.06328 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551863 -515.99432 -515.99432 6.0054462 389.04748 -316.42158 -54.609567 -515.99432 0 551900 -515.99437 -515.99437 0.42059363 0.73039647 0.33398452 0.19739992 -515.99437 0 552000 -515.99437 -515.99437 0.15417847 0.23249111 0.17802059 0.05202369 -515.99437 0 552100 -515.99437 -515.99437 -0.0042440248 0.0039944783 0.017677614 -0.034404167 -515.99437 0 552184 -515.99437 -515.99437 -0.0013616875 0.00092708001 -0.0020218997 -0.0029902428 -515.99437 0 Loop time of 0.457993 on 1 procs for 321 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.99431749 -515.994373027 -515.994373027 Force two-norm initial, final = 0.398685 3.17903e-06 Force max component initial, final = 0.307431 2.363e-06 Final line search alpha, max atom move = 1 2.363e-06 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41398 | 0.41398 | 0.41398 | 0.0 | 90.39 Neigh | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 0.27 Comm | 0.0097911 | 0.0097911 | 0.0097911 | 0.0 | 2.14 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.08 Other | | 0.03257 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 552184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552184 -515.962 -515.962 146.31263 330.27406 -264.54505 373.20889 -515.962 0 552200 -515.96256 -515.96256 39.229433 28.363068 64.47042 24.85481 -515.96256 0 552300 -515.96263 -515.96263 1.1136639 1.9867364 -0.32662739 1.6808827 -515.96263 0 552400 -515.96264 -515.96264 -0.071890752 -0.19395555 0.01628716 -0.038003866 -515.96264 0 552500 -515.96264 -515.96264 -0.20347766 -0.327193 -0.1512687 -0.13197127 -515.96264 0 552600 -515.96264 -515.96264 0.015450802 0.033677745 -0.035543799 0.04821846 -515.96264 0 552700 -515.96264 -515.96264 -0.00096472703 1.244646e-06 -0.001487638 -0.0014077877 -515.96264 0 552724 -515.96264 -515.96264 -6.1651747e-06 -0.00017651776 -7.5235677e-07 0.00015877459 -515.96264 0 Loop time of 0.859605 on 1 procs for 540 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.96199857 -515.9626354 -515.9626354 Force two-norm initial, final = 0.462875 6.46376e-07 Force max component initial, final = 0.294916 1.39484e-07 Final line search alpha, max atom move = 1 1.39484e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74029 | 0.74029 | 0.74029 | 0.0 | 86.12 Neigh | 0.036881 | 0.036881 | 0.036881 | 0.0 | 4.29 Comm | 0.016601 | 0.016601 | 0.016601 | 0.0 | 1.93 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.07 Other | | 0.06511 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 552724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552724 -515.892 -515.892 286.66857 247.17322 -200.52498 813.35747 -515.892 0 552800 -515.89476 -515.89476 23.274951 -4.7637733 69.855004 4.733623 -515.89476 0 552900 -515.89478 -515.89478 -0.1259475 -0.18155673 0.48963595 -0.68592172 -515.89478 0 553000 -515.89478 -515.89478 0.86739408 -0.16746884 0.75238736 2.0172637 -515.89478 0 553100 -515.89478 -515.89478 0.017307099 0.081869628 -0.4846252 0.45467687 -515.89478 0 553200 -515.89478 -515.89478 -0.0062564336 -0.0096651352 -0.0063383747 -0.0027657909 -515.89478 0 553300 -515.89478 -515.89478 -4.1280817e-05 -8.8105104e-05 -7.4570693e-05 3.8833346e-05 -515.89478 0 553342 -515.89478 -515.89478 -0.0008321556 -0.001024683 -0.00094802359 -0.00052376022 -515.89478 0 Loop time of 0.718293 on 1 procs for 618 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.892003722 -515.894780616 -515.894780616 Force two-norm initial, final = 0.738139 1.1817e-06 Force max component initial, final = 0.64279 8.0995e-07 Final line search alpha, max atom move = 1 8.0995e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58568 | 0.58568 | 0.58568 | 0.0 | 81.54 Neigh | 0.034789 | 0.034789 | 0.034789 | 0.0 | 4.84 Comm | 0.036266 | 0.036266 | 0.036266 | 0.0 | 5.05 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.09 Other | | 0.06077 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553342 -515.79224 -515.79224 449.88942 175.22686 -110.49978 1284.9412 -515.79224 0 553400 -515.79818 -515.79818 32.317609 9.6449704 66.26884 21.039018 -515.79818 0 553500 -515.79839 -515.79839 16.814478 36.842769 18.991266 -5.3905997 -515.79839 0 553600 -515.7984 -515.7984 1.0710598 1.8293549 0.75667832 0.62714607 -515.7984 0 553700 -515.7984 -515.7984 0.1254921 0.16812811 0.10793436 0.10041383 -515.7984 0 553800 -515.7984 -515.7984 -0.056704187 -0.027256755 -0.11266945 -0.030186356 -515.7984 0 553900 -515.7984 -515.7984 0.00048874742 0.0020811983 -0.00043583571 -0.00017912029 -515.7984 0 554000 -515.7984 -515.7984 -1.9496525e-06 5.3013334e-07 -6.047205e-06 -3.3188598e-07 -515.7984 0 554100 -515.7984 -515.7984 1.3819087e-08 5.1156264e-08 1.3161278e-07 -1.4131178e-07 -515.7984 0 554164 -515.7984 -515.7984 1.3974323e-08 2.7240889e-08 -7.7350333e-09 2.2417114e-08 -515.7984 0 Loop time of 1.24618 on 1 procs for 822 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.792243447 -515.79839892 -515.79839892 Force two-norm initial, final = 1.09925 2.92035e-11 Force max component initial, final = 1.01569 2.15412e-11 Final line search alpha, max atom move = 1 2.15412e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0428 | 1.0428 | 1.0428 | 0.0 | 83.68 Neigh | 0.058208 | 0.058208 | 0.058208 | 0.0 | 4.67 Comm | 0.026722 | 0.026722 | 0.026722 | 0.0 | 2.14 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.07 Other | | 0.1173 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 554164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554164 -515.67491 -515.67491 526.50724 25.603851 -79.448334 1633.3662 -515.67491 0 554200 -515.68331 -515.68331 161.46841 149.33384 144.62496 190.44642 -515.68331 0 554300 -515.68401 -515.68401 -4.3410257 -8.8452795 -4.0495267 -0.12827086 -515.68401 0 554400 -515.68403 -515.68403 0.036094373 0.23501901 0.093436656 -0.22017255 -515.68403 0 554500 -515.68403 -515.68403 -0.0084246161 -0.0036937969 -0.0049744816 -0.01660557 -515.68403 0 554600 -515.68403 -515.68403 -0.00035131794 -0.00028587689 -0.00042279467 -0.00034528227 -515.68403 0 554700 -515.68403 -515.68403 -3.3849492e-07 9.7600633e-08 -7.2540843e-07 -3.8767695e-07 -515.68403 0 554796 -515.68403 -515.68403 -1.9339581e-08 -2.9581923e-08 -8.1280049e-09 -2.0308815e-08 -515.68403 0 Loop time of 1.29394 on 1 procs for 632 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.674914147 -515.68402898 -515.68402898 Force two-norm initial, final = 1.37536 3.2362e-11 Force max component initial, final = 1.29153 2.34036e-11 Final line search alpha, max atom move = 1 2.34036e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1024 | 1.1024 | 1.1024 | 0.0 | 85.20 Neigh | 0.037509 | 0.037509 | 0.037509 | 0.0 | 2.90 Comm | 0.035078 | 0.035078 | 0.035078 | 0.0 | 2.71 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.05 Other | | 0.1182 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 85 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 : 554796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554796 -515.55119 -515.55119 602.66765 -35.883693 -8.6444753 1852.5311 -515.55119 0 554800 -515.55691 -515.55691 -1942.1323 -2610.8233 -2913.8336 -301.74012 -515.55691 0 554900 -515.56225 -515.56225 -11.658829 -8.6156679 -3.8165445 -22.544274 -515.56225 0 555000 -515.56228 -515.56228 2.0021818 -5.6812781 10.35543 1.3323938 -515.56228 0 555100 -515.56228 -515.56228 -0.096069866 -0.70571706 0.55399561 -0.13648815 -515.56228 0 555200 -515.56228 -515.56228 0.14882796 0.1722396 0.080422659 0.19382163 -515.56228 0 555300 -515.56228 -515.56228 0.00095631384 -0.0014119682 0.0052052261 -0.00092431645 -515.56228 0 555400 -515.56228 -515.56228 0.00022237308 0.00024461695 0.00027260456 0.00014989773 -515.56228 0 555500 -515.56228 -515.56228 1.6425005e-07 -9.3932706e-06 1.084379e-05 -9.5776923e-07 -515.56228 0 555555 -515.56228 -515.56228 -1.4164547e-07 2.4451817e-07 9.3479913e-08 -7.6293449e-07 -515.56228 0 Loop time of 1.55318 on 1 procs for 759 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.551191584 -515.562284017 -515.562284017 Force two-norm initial, final = 1.55293 8.7423e-10 Force max component initial, final = 1.46541 6.03427e-10 Final line search alpha, max atom move = 1 6.03427e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3362 | 1.3362 | 1.3362 | 0.0 | 86.03 Neigh | 0.053797 | 0.053797 | 0.053797 | 0.0 | 3.46 Comm | 0.069538 | 0.069538 | 0.069538 | 0.0 | 4.48 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.05 Other | | 0.09274 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 555555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555555 -515.43152 -515.43152 616.37217 -56.804634 38.632192 1867.289 -515.43152 0 555600 -515.44196 -515.44196 11.424274 -34.416195 117.32542 -48.636399 -515.44196 0 555700 -515.44238 -515.44238 -10.317857 -16.317834 -6.4267467 -8.2089912 -515.44238 0 555800 -515.44239 -515.44239 0.85828978 3.8461679 -3.3599961 2.0886975 -515.44239 0 555900 -515.44239 -515.44239 0.082621116 0.10043922 0.082634582 0.064789548 -515.44239 0 556000 -515.44239 -515.44239 -0.0001861026 -4.1159411e-08 -0.00027726928 -0.00028099736 -515.44239 0 556011 -515.44239 -515.44239 0.00067977481 0.00064767743 0.00066003036 0.00073161663 -515.44239 0 Loop time of 0.989964 on 1 procs for 456 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.431518016 -515.442391918 -515.442391918 Force two-norm initial, final = 1.56613 1.4382e-06 Force max component initial, final = 1.47775 5.78941e-07 Final line search alpha, max atom move = 1 5.78941e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77278 | 0.77278 | 0.77278 | 0.0 | 78.06 Neigh | 0.1144 | 0.1144 | 0.1144 | 0.0 | 11.56 Comm | 0.01501 | 0.01501 | 0.01501 | 0.0 | 1.52 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.05 Other | | 0.08716 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 556011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556011 -515.32118 -515.32118 597.96732 -49.411023 34.059638 1809.2534 -515.32118 0 556100 -515.33104 -515.33104 -14.392763 -2.1188825 -21.324348 -19.735059 -515.33104 0 556200 -515.33108 -515.33108 1.2140382 2.4894758 -3.0212548 4.1738935 -515.33108 0 556300 -515.33109 -515.33109 -0.70664463 -0.2364729 -1.1612614 -0.72219959 -515.33109 0 556400 -515.33109 -515.33109 -0.92147689 -1.0775478 -0.47594639 -1.2109365 -515.33109 0 556500 -515.33109 -515.33109 -0.28103811 -0.11232284 -0.29660794 -0.43418355 -515.33109 0 556600 -515.33109 -515.33109 -0.18507789 -0.2490955 -0.24776468 -0.058373488 -515.33109 0 556700 -515.33109 -515.33109 -0.30980709 -0.10501754 -0.2544429 -0.56996083 -515.33109 0 556760 -515.33109 -515.33109 -0.036266043 -0.10076617 0.065913297 -0.073945251 -515.33109 0 Loop time of 0.989425 on 1 procs for 749 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.321176248 -515.331086004 -515.331086004 Force two-norm initial, final = 1.51497 0.000140579 Force max component initial, final = 1.43248 7.98256e-05 Final line search alpha, max atom move = 1 7.98256e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83737 | 0.83737 | 0.83737 | 0.0 | 84.63 Neigh | 0.043625 | 0.043625 | 0.043625 | 0.0 | 4.41 Comm | 0.024392 | 0.024392 | 0.024392 | 0.0 | 2.47 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.09 Other | | 0.08303 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 556760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556760 -515.30677 -515.30677 96.736446 14.084828 -53.804212 329.92872 -515.30677 0 556800 -515.30711 -515.30711 28.163661 68.544645 3.1142827 12.832055 -515.30711 0 556900 -515.30713 -515.30713 0.13859253 0.073896875 0.096616684 0.24526403 -515.30713 0 557000 -515.30713 -515.30713 0.077425335 0.064393801 0.02045266 0.14742954 -515.30713 0 557100 -515.30713 -515.30713 0.078625482 0.0071149254 0.25181484 -0.023053322 -515.30713 0 557197 -515.30713 -515.30713 -0.0027570677 0.0080248055 -0.013539619 -0.0027563896 -515.30713 0 Loop time of 0.549289 on 1 procs for 437 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.306766803 -515.307133853 -515.307133853 Force two-norm initial, final = 0.280132 1.33298e-05 Force max component initial, final = 0.261336 1.07258e-05 Final line search alpha, max atom move = 1 1.07258e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46278 | 0.46278 | 0.46278 | 0.0 | 84.25 Neigh | 0.02262 | 0.02262 | 0.02262 | 0.0 | 4.12 Comm | 0.021397 | 0.021397 | 0.021397 | 0.0 | 3.90 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.09 Other | | 0.04194 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 557197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557197 -515.19796 -515.19796 502.1044 -152.39003 2.0903389 1656.6129 -515.19796 0 557200 -515.20019 -515.20019 853.37879 221.80767 -241.55335 2579.882 -515.20019 0 557300 -515.20612 -515.20612 -5.8187106 -4.7278335 -0.46575059 -12.262548 -515.20612 0 557400 -515.20615 -515.20615 0.52992135 0.30405511 0.98557161 0.30013731 -515.20615 0 557500 -515.20615 -515.20615 0.6980342 0.76855215 1.0977094 0.22784106 -515.20615 0 557600 -515.20615 -515.20615 -0.00096974207 -0.005195002 0.010394464 -0.0081086884 -515.20615 0 557700 -515.20615 -515.20615 -0.00061963193 0.0010890016 -0.001912835 -0.0010350625 -515.20615 0 557761 -515.20615 -515.20615 -5.0502379e-06 -0.00015598796 0.0001903014 -4.9464153e-05 -515.20615 0 Loop time of 1.15044 on 1 procs for 564 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.197959344 -515.206147218 -515.206147218 Force two-norm initial, final = 1.39004 2.02413e-07 Force max component initial, final = 1.31231 1.50805e-07 Final line search alpha, max atom move = 1 1.50805e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91335 | 0.91335 | 0.91335 | 0.0 | 79.39 Neigh | 0.077459 | 0.077459 | 0.077459 | 0.0 | 6.73 Comm | 0.068718 | 0.068718 | 0.068718 | 0.0 | 5.97 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.06 Other | | 0.09012 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557761 -515.11147 -515.11147 448.43908 -130.82195 10.54356 1465.5956 -515.11147 0 557800 -515.11756 -515.11756 35.094035 44.271425 -81.191089 142.20177 -515.11756 0 557900 -515.11786 -515.11786 3.5400757 -7.2699109 7.9885255 9.9016125 -515.11786 0 558000 -515.11786 -515.11786 -1.2493065 -0.74177112 -0.3087625 -2.697386 -515.11786 0 558100 -515.11786 -515.11786 0.072493785 -0.92615264 1.468951 -0.32531702 -515.11786 0 558200 -515.11786 -515.11786 0.41543204 -1.0232121 1.5037706 0.76573757 -515.11786 0 558300 -515.11786 -515.11786 0.0058230374 -0.021602813 -0.018352781 0.057424706 -515.11786 0 558400 -515.11786 -515.11786 0.022897356 0.03451459 0.0051548757 0.029022601 -515.11786 0 558500 -515.11786 -515.11786 0.00018245919 0.00018061442 0.00015894778 0.00020781538 -515.11786 0 558563 -515.11786 -515.11786 -1.0809798e-06 -1.15029e-06 -8.5579309e-07 -1.2368564e-06 -515.11786 0 Loop time of 1.08832 on 1 procs for 802 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.111474188 -515.117860202 -515.117860202 Force two-norm initial, final = 1.22858 2.599e-09 Force max component initial, final = 1.16145 9.80108e-10 Final line search alpha, max atom move = 1 9.80108e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93232 | 0.93232 | 0.93232 | 0.0 | 85.67 Neigh | 0.039479 | 0.039479 | 0.039479 | 0.0 | 3.63 Comm | 0.024622 | 0.024622 | 0.024622 | 0.0 | 2.26 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.08 Other | | 0.0908 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558563 -515.03881 -515.03881 393.58766 -92.350054 21.620954 1251.4921 -515.03881 0 558600 -515.04315 -515.04315 -125.9796 -241.68555 -68.275071 -67.978161 -515.04315 0 558700 -515.04347 -515.04347 2.6768135 -2.3179624 6.7149977 3.6334053 -515.04347 0 558800 -515.04348 -515.04348 -2.6014294 -2.6467378 -5.6477847 0.49023422 -515.04348 0 558900 -515.04348 -515.04348 -0.14641354 0.17279325 -0.35132204 -0.26071183 -515.04348 0 558998 -515.04348 -515.04348 0.035503488 0.038899697 0.061504549 0.0061062179 -515.04348 0 Loop time of 0.918108 on 1 procs for 435 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.038805708 -515.043477884 -515.043477884 Force two-norm initial, final = 1.04745 5.82582e-05 Force max component initial, final = 0.992128 4.87729e-05 Final line search alpha, max atom move = 1 4.87729e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69321 | 0.69321 | 0.69321 | 0.0 | 75.50 Neigh | 0.10087 | 0.10087 | 0.10087 | 0.0 | 10.99 Comm | 0.014629 | 0.014629 | 0.014629 | 0.0 | 1.59 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.05 Other | | 0.1089 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558998 -514.98044 -514.98044 338.8569 -39.819099 29.911781 1026.478 -514.98044 0 559000 -514.98064 -514.98064 49.462054 156.04622 146.38469 -154.04474 -514.98064 0 559100 -514.9836 -514.9836 -4.654616 -12.417026 9.4111718 -10.957993 -514.9836 0 559200 -514.98361 -514.98361 0.032965644 -0.4529393 -0.059553326 0.61138956 -514.98361 0 559300 -514.98361 -514.98361 -0.94194196 -0.057363888 -1.7083629 -1.0600991 -514.98361 0 559400 -514.98361 -514.98361 -0.068576951 -0.036850273 -0.044106823 -0.12477376 -514.98361 0 559500 -514.98361 -514.98361 -0.0088247822 -0.0027881035 -0.053379132 0.029692889 -514.98361 0 559553 -514.98361 -514.98361 0.0011395255 0.0046274825 0.00072392248 -0.0019328286 -514.98361 0 Loop time of 0.62645 on 1 procs for 555 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 = -514.980437772 -514.983608378 -514.983608378 Force two-norm initial, final = 0.857452 8.12026e-06 Force max component initial, final = 0.814007 3.67077e-06 Final line search alpha, max atom move = 1 3.67077e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5216 | 0.5216 | 0.5216 | 0.0 | 83.26 Neigh | 0.027322 | 0.027322 | 0.027322 | 0.0 | 4.36 Comm | 0.017744 | 0.017744 | 0.017744 | 0.0 | 2.83 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.10 Other | | 0.05906 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 559553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559553 -514.93664 -514.93664 287.72883 26.044443 36.694561 800.44748 -514.93664 0 559600 -514.93855 -514.93855 2.1092717 9.1390974 0.21912551 -3.0304079 -514.93855 0 559700 -514.9386 -514.9386 0.045440132 -0.37840307 0.86460781 -0.34988434 -514.9386 0 559800 -514.9386 -514.9386 -1.6971798 -0.83611709 -2.015572 -2.2398504 -514.9386 0 559900 -514.9386 -514.9386 -0.024187838 0.022835878 -0.011544382 -0.083855009 -514.9386 0 560000 -514.9386 -514.9386 -0.0010720718 -0.00115282 -0.0011155815 -0.00094781409 -514.9386 0 560100 -514.9386 -514.9386 1.301924e-05 1.3479941e-05 1.2497387e-05 1.3080394e-05 -514.9386 0 560140 -514.9386 -514.9386 -2.2931506e-06 -2.0524046e-06 -2.0762383e-06 -2.7508089e-06 -514.9386 0 Loop time of 1.07299 on 1 procs for 587 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.936643623 -514.938596956 -514.938596956 Force two-norm initial, final = 0.668646 3.18763e-09 Force max component initial, final = 0.63494 2.18204e-09 Final line search alpha, max atom move = 1 2.18204e-09 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8789 | 0.8789 | 0.8789 | 0.0 | 81.91 Neigh | 0.026231 | 0.026231 | 0.026231 | 0.0 | 2.44 Comm | 0.01846 | 0.01846 | 0.01846 | 0.0 | 1.72 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.06 Other | | 0.1486 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560140 -514.90771 -514.90771 243.4066 106.32577 43.382917 580.51111 -514.90771 0 560200 -514.90873 -514.90873 22.476344 20.817111 25.254866 21.357055 -514.90873 0 560300 -514.90875 -514.90875 2.0880255 3.4821653 2.8218591 -0.03994788 -514.90875 0 560400 -514.90875 -514.90875 2.8257325 0.98890552 4.3235145 3.1647775 -514.90875 0 560500 -514.90875 -514.90875 -6.7489899 -12.415334 -1.4075587 -6.4240773 -514.90875 0 560600 -514.90875 -514.90875 -0.32085406 -0.22908687 -0.6047394 -0.1287359 -514.90875 0 560700 -514.90875 -514.90875 -0.26782141 -0.10942492 -0.72365991 0.029620599 -514.90875 0 560800 -514.90875 -514.90875 -0.034391528 -0.027424216 -0.083616957 0.0078665882 -514.90875 0 560900 -514.90875 -514.90875 -0.0014213417 -0.018008191 -0.026956969 0.040701135 -514.90875 0 561000 -514.90875 -514.90875 -4.8937633e-05 -0.00015756588 -0.00010914341 0.0001198964 -514.90875 0 561059 -514.90875 -514.90875 7.7079734e-08 2.1677006e-07 6.1283495e-07 -5.9836582e-07 -514.90875 0 Loop time of 1.12991 on 1 procs for 919 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.907707703 -514.908751952 -514.908751952 Force two-norm initial, final = 0.492506 2.34071e-09 Force max component initial, final = 0.460588 4.86331e-10 Final line search alpha, max atom move = 1 4.86331e-10 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95514 | 0.95514 | 0.95514 | 0.0 | 84.53 Neigh | 0.061851 | 0.061851 | 0.061851 | 0.0 | 5.47 Comm | 0.027114 | 0.027114 | 0.027114 | 0.0 | 2.40 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.08 Other | | 0.08468 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561059 -514.89251 -514.89251 98.312884 -21.096542 24.205896 291.8293 -514.89251 0 561100 -514.89277 -514.89277 23.060404 7.5329695 43.815363 17.832878 -514.89277 0 561200 -514.89278 -514.89278 5.2828528 1.4903416 9.9111884 4.4470284 -514.89278 0 561300 -514.89278 -514.89278 -0.49547934 -0.76764597 -1.5008397 0.78204767 -514.89278 0 561400 -514.89278 -514.89278 -0.18340565 -0.16107397 0.27901077 -0.66815376 -514.89278 0 561500 -514.89278 -514.89278 0.053217947 0.060847003 0.047641974 0.051164863 -514.89278 0 561579 -514.89278 -514.89278 -0.0084156801 0.021030265 -0.0021992535 -0.044078052 -514.89278 0 Loop time of 0.751223 on 1 procs for 520 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.89251055 -514.892782149 -514.892782149 Force two-norm initial, final = 0.244828 4.29766e-05 Force max component initial, final = 0.231588 3.49791e-05 Final line search alpha, max atom move = 1 3.49791e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60132 | 0.60132 | 0.60132 | 0.0 | 80.05 Neigh | 0.04887 | 0.04887 | 0.04887 | 0.0 | 6.51 Comm | 0.016671 | 0.016671 | 0.016671 | 0.0 | 2.22 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.08 Other | | 0.08366 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 561579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561579 -514.88933 -514.88933 11.823539 -4.0873425 -13.904315 53.462276 -514.88933 0 561600 -514.88934 -514.88934 -0.83189539 -0.77451994 0.66710481 -2.388271 -514.88934 0 561700 -514.88934 -514.88934 -0.096900516 -0.29341286 -0.19742064 0.20013195 -514.88934 0 561800 -514.88934 -514.88934 0.050071603 -0.011343479 0.036898164 0.12466012 -514.88934 0 561866 -514.88934 -514.88934 -0.0010225373 -0.012281954 0.022732807 -0.013518465 -514.88934 0 Loop time of 0.335239 on 1 procs for 287 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.889326996 -514.889336631 -514.889336631 Force two-norm initial, final = 0.0461865 2.8124e-05 Force max component initial, final = 0.0424299 1.8042e-05 Final line search alpha, max atom move = 1 1.8042e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29031 | 0.29031 | 0.29031 | 0.0 | 86.60 Neigh | 0.0050421 | 0.0050421 | 0.0050421 | 0.0 | 1.50 Comm | 0.0091877 | 0.0091877 | 0.0091877 | 0.0 | 2.74 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.02 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.10 Other | | 0.03032 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 561866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561866 -514.89854 -514.89854 -44.564175 39.502325 -14.865945 -158.32891 -514.89854 0 561900 -514.89861 -514.89861 -1.2031126 -1.7410539 -0.13615386 -1.7321301 -514.89861 0 562000 -514.89862 -514.89862 1.7816777 2.5235719 1.4690883 1.3523729 -514.89862 0 562100 -514.89862 -514.89862 -0.010639098 -0.061858852 0.071820892 -0.041879333 -514.89862 0 562200 -514.89862 -514.89862 -0.00015645883 -0.00080709556 -0.00040789294 0.00074561201 -514.89862 0 562286 -514.89862 -514.89862 -1.7022364e-05 -1.665805e-05 -1.679622e-05 -1.7612822e-05 -514.89862 0 Loop time of 0.487568 on 1 procs for 420 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.898537769 -514.89861958 -514.89861958 Force two-norm initial, final = 0.136246 2.34824e-08 Force max component initial, final = 0.125658 1.39786e-08 Final line search alpha, max atom move = 1 1.39786e-08 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41626 | 0.41626 | 0.41626 | 0.0 | 85.37 Neigh | 0.015501 | 0.015501 | 0.015501 | 0.0 | 3.18 Comm | 0.013546 | 0.013546 | 0.013546 | 0.0 | 2.78 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.09 Other | | 0.0417 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 562286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562286 -514.92003 -514.92003 -173.53293 -35.094754 -66.758994 -418.74503 -514.92003 0 562300 -514.92052 -514.92052 87.170833 155.73851 146.61477 -40.840773 -514.92052 0 562400 -514.92061 -514.92061 0.59990542 0.30313981 0.94108723 0.55548924 -514.92061 0 562500 -514.92061 -514.92061 -0.08920191 1.0788288 0.19621144 -1.542646 -514.92061 0 562600 -514.92061 -514.92061 -0.0086925603 -0.066721986 0.071752946 -0.03110864 -514.92061 0 562700 -514.92061 -514.92061 -0.0032783545 -0.001576719 -0.009434287 0.0011759424 -514.92061 0 562800 -514.92061 -514.92061 -5.0713895e-05 -0.00012452553 -0.00012776573 0.00010014958 -514.92061 0 562900 -514.92061 -514.92061 -1.9991355e-05 -2.2761379e-05 -3.0032263e-05 -7.1804232e-06 -514.92061 0 563000 -514.92061 -514.92061 1.2874769e-09 -4.7735027e-08 2.256679e-08 2.9030668e-08 -514.92061 0 563009 -514.92061 -514.92061 2.2022984e-09 -3.1383988e-09 -1.213983e-08 2.1885124e-08 -514.92061 0 Loop time of 1.11404 on 1 procs for 723 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.920030917 -514.920609038 -514.920609038 Force two-norm initial, final = 0.354253 3.23936e-11 Force max component initial, final = 0.332324 1.73681e-11 Final line search alpha, max atom move = 1 1.73681e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95063 | 0.95063 | 0.95063 | 0.0 | 85.33 Neigh | 0.031415 | 0.031415 | 0.031415 | 0.0 | 2.82 Comm | 0.034323 | 0.034323 | 0.034323 | 0.0 | 3.08 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.07 Other | | 0.09668 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 563009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563009 -514.95622 -514.95622 -252.40884 -55.706432 -60.215986 -641.30412 -514.95622 0 563100 -514.9576 -514.9576 7.8673026 11.445554 6.6371288 5.5192248 -514.9576 0 563200 -514.9576 -514.9576 -1.8261206 1.450643 -2.2008024 -4.7282025 -514.9576 0 563300 -514.9576 -514.9576 0.053781503 0.019546711 0.17962721 -0.037829409 -514.9576 0 563364 -514.9576 -514.9576 0.11131231 0.084225806 0.13162308 0.11808805 -514.9576 0 Loop time of 0.842679 on 1 procs for 355 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.956224923 -514.957603825 -514.957603825 Force two-norm initial, final = 0.539006 0.000188456 Force max component initial, final = 0.508877 0.000104422 Final line search alpha, max atom move = 1 0.000104422 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65667 | 0.65667 | 0.65667 | 0.0 | 77.93 Neigh | 0.096112 | 0.096112 | 0.096112 | 0.0 | 11.41 Comm | 0.025171 | 0.025171 | 0.025171 | 0.0 | 2.99 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.05 Other | | 0.06424 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 563364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563364 -515.00736 -515.00736 -289.39222 14.680562 -53.432318 -829.42491 -515.00736 0 563400 -515.00958 -515.00958 0.68185245 -11.821637 23.372079 -9.5048849 -515.00958 0 563500 -515.00971 -515.00971 1.6520927 1.8857528 2.2479945 0.82253086 -515.00971 0 563600 -515.00971 -515.00971 0.15427499 0.010763786 0.18082013 0.27124104 -515.00971 0 563700 -515.00971 -515.00971 0.054499134 0.10129175 0.072452934 -0.010247281 -515.00971 0 563800 -515.00971 -515.00971 0.0019938049 0.0013286836 0.01521962 -0.010566889 -515.00971 0 563900 -515.00971 -515.00971 0.00048491863 0.00024776331 0.0017623798 -0.00055538719 -515.00971 0 564000 -515.00971 -515.00971 7.138209e-05 6.019265e-05 0.00011599998 3.795364e-05 -515.00971 0 564100 -515.00971 -515.00971 -6.6570693e-09 3.9256782e-08 -2.6382974e-08 -3.2845015e-08 -515.00971 0 564170 -515.00971 -515.00971 3.2430811e-08 4.8531909e-08 2.026307e-08 2.8497455e-08 -515.00971 0 Loop time of 1.02579 on 1 procs for 806 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.007364828 -515.009714724 -515.009714724 Force two-norm initial, final = 0.69396 4.76841e-11 Force max component initial, final = 0.658011 3.84913e-11 Final line search alpha, max atom move = 1 3.84913e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.887 | 0.887 | 0.887 | 0.0 | 86.47 Neigh | 0.022334 | 0.022334 | 0.022334 | 0.0 | 2.18 Comm | 0.037055 | 0.037055 | 0.037055 | 0.0 | 3.61 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.09 Other | | 0.07831 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564170 -515.07309 -515.07309 -328.94066 71.294873 -46.228083 -1011.8888 -515.07309 0 564200 -515.0764 -515.0764 6.5080125 13.568865 17.402941 -11.447769 -515.0764 0 564300 -515.07665 -515.07665 3.9481732 17.489397 -5.716444 0.071566592 -515.07665 0 564400 -515.07665 -515.07665 1.8469652 2.4473386 -0.30903585 3.4025929 -515.07665 0 564500 -515.07665 -515.07665 1.2112353 1.2990375 1.0086951 1.3259733 -515.07665 0 564600 -515.07665 -515.07665 0.40652483 0.34456054 0.52481511 0.35019884 -515.07665 0 564700 -515.07665 -515.07665 -0.0010539558 -0.0032196572 0.0062475748 -0.0061897849 -515.07665 0 564737 -515.07665 -515.07665 -0.00031585991 0.0065885763 -0.009702995 0.002166839 -515.07665 0 Loop time of 1.35701 on 1 procs for 567 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.073085766 -515.076654884 -515.076654884 Force two-norm initial, final = 0.848196 1.12355e-05 Force max component initial, final = 0.802561 7.69365e-06 Final line search alpha, max atom move = 1 7.69365e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1229 | 1.1229 | 1.1229 | 0.0 | 82.75 Neigh | 0.072726 | 0.072726 | 0.072726 | 0.0 | 5.36 Comm | 0.035043 | 0.035043 | 0.035043 | 0.0 | 2.58 Output | 0.016255 | 0.016255 | 0.016255 | 0.0 | 1.20 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.05 Other | | 0.1094 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 564737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564737 -515.15301 -515.15301 -369.32076 114.61557 -37.383004 -1185.1949 -515.15301 0 564800 -515.15784 -515.15784 -21.698831 -46.767881 -5.3445499 -12.984062 -515.15784 0 564900 -515.15799 -515.15799 -1.8456478 -3.9217733 6.1059889 -7.721159 -515.15799 0 565000 -515.158 -515.158 -1.0178021 -1.3323134 -1.748493 0.027400108 -515.158 0 565100 -515.158 -515.158 -0.0099252808 -0.81491064 1.0401573 -0.25502246 -515.158 0 565200 -515.158 -515.158 -0.0031629388 -0.012994988 0.0043132149 -0.0008070434 -515.158 0 565267 -515.158 -515.158 0.0063342803 0.004201645 0.0059259901 0.0088752056 -515.158 0 Loop time of 0.765163 on 1 procs for 530 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.153006123 -515.157995671 -515.157995671 Force two-norm initial, final = 0.995569 9.10427e-06 Force max component initial, final = 0.939737 7.03751e-06 Final line search alpha, max atom move = 1 7.03751e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57819 | 0.57819 | 0.57819 | 0.0 | 75.56 Neigh | 0.077499 | 0.077499 | 0.077499 | 0.0 | 10.13 Comm | 0.018215 | 0.018215 | 0.018215 | 0.0 | 2.38 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.08 Other | | 0.09059 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 565267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565267 -515.24621 -515.24621 -445.3722 123.09382 -25.742143 -1433.4683 -515.24621 0 565300 -515.25237 -515.25237 58.833278 64.796683 -1.7132723 113.41642 -515.25237 0 565400 -515.25289 -515.25289 2.9883744 13.39747 -6.762716 2.3303695 -515.25289 0 565500 -515.25289 -515.25289 -0.67310335 -0.46611282 -0.66429038 -0.88890684 -515.25289 0 565600 -515.25289 -515.25289 -0.42234436 -0.51273062 -0.38949423 -0.36480822 -515.25289 0 565700 -515.25289 -515.25289 0.00085044385 0.0011715743 0.002011579 -0.00063182179 -515.25289 0 565800 -515.25289 -515.25289 0.00017493122 0.00012719568 0.00024555458 0.00015204341 -515.25289 0 565900 -515.25289 -515.25289 3.2128449e-07 -3.4926568e-06 -7.2046414e-07 5.1769744e-06 -515.25289 0 566000 -515.25289 -515.25289 -1.3093114e-07 -7.0328811e-08 -1.8174922e-07 -1.4071538e-07 -515.25289 0 566073 -515.25289 -515.25289 -7.9550311e-09 -1.0711473e-08 -1.1717437e-08 -1.4361828e-09 -515.25289 0 Loop time of 1.65475 on 1 procs for 806 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.246207086 -515.252894162 -515.252894162 Force two-norm initial, final = 1.19763 1.39502e-11 Force max component initial, final = 1.13621 9.28447e-12 Final line search alpha, max atom move = 1 9.28447e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3262 | 1.3262 | 1.3262 | 0.0 | 80.15 Neigh | 0.10702 | 0.10702 | 0.10702 | 0.0 | 6.47 Comm | 0.067376 | 0.067376 | 0.067376 | 0.0 | 4.07 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.05 Other | | 0.153 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 566073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566073 -515.35111 -515.35111 -522.95606 111.53777 -29.722885 -1650.6831 -515.35111 0 566100 -515.3591 -515.3591 -94.269656 -46.087736 -71.9167 -164.80453 -515.3591 0 566200 -515.35978 -515.35978 11.34851 9.3468351 13.96942 10.729276 -515.35978 0 566300 -515.3598 -515.3598 -0.023413542 -0.23465728 -4.2848681 4.4492847 -515.3598 0 566400 -515.3598 -515.3598 2.4716201 4.0169373 1.2986639 2.0992591 -515.3598 0 566500 -515.3598 -515.3598 0.071210568 0.11364097 0.055999223 0.043991506 -515.3598 0 566600 -515.3598 -515.3598 0.0030640771 0.0017885122 0.0032636283 0.0041400908 -515.3598 0 566700 -515.3598 -515.3598 6.4858728e-05 0.00015048445 -9.3793609e-05 0.00013788534 -515.3598 0 566727 -515.3598 -515.3598 -0.00022350516 -0.000969661 0.00033314345 -3.3997916e-05 -515.3598 0 Loop time of 1.05852 on 1 procs for 654 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.351114811 -515.359801471 -515.359801471 Force two-norm initial, final = 1.37395 8.36434e-07 Force max component initial, final = 1.3079 7.67869e-07 Final line search alpha, max atom move = 1 7.67869e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83077 | 0.83077 | 0.83077 | 0.0 | 78.48 Neigh | 0.060078 | 0.060078 | 0.060078 | 0.0 | 5.68 Comm | 0.04329 | 0.04329 | 0.04329 | 0.0 | 4.09 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.07 Other | | 0.1235 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 120 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566727 -515.46781 -515.46781 -720.8012 -59.525655 -84.97636 -2017.9016 -515.46781 0 566800 -515.47989 -515.47989 -20.411835 97.731238 -233.71122 74.744473 -515.47989 0 566900 -515.48024 -515.48024 -0.73825758 18.133825 -15.003909 -5.3446892 -515.48024 0 567000 -515.48024 -515.48024 -0.73573166 2.4910852 1.0486833 -5.7469635 -515.48024 0 567100 -515.48025 -515.48025 0.038997288 -0.20141949 -0.45174381 0.77015516 -515.48025 0 567200 -515.48025 -515.48025 0.06459177 0.11771166 0.020687513 0.055376137 -515.48025 0 567291 -515.48025 -515.48025 -0.00034898906 0.0017194779 -0.0031881606 0.00042171547 -515.48025 0 Loop time of 1.29061 on 1 procs for 564 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.467812057 -515.480245714 -515.480245714 Force two-norm initial, final = 1.66761 2.89868e-06 Force max component initial, final = 1.59819 2.52368e-06 Final line search alpha, max atom move = 1 2.52368e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0522 | 1.0522 | 1.0522 | 0.0 | 81.53 Neigh | 0.084595 | 0.084595 | 0.084595 | 0.0 | 6.55 Comm | 0.043074 | 0.043074 | 0.043074 | 0.0 | 3.34 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.05 Other | | 0.1099 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567291 -515.59976 -515.59976 -704.78922 -44.438776 -34.199791 -2035.7291 -515.59976 0 567300 -515.60964 -515.60964 404.80168 919.15413 -179.13257 474.38349 -515.60964 0 567400 -515.61242 -515.61242 5.7277252 -64.201237 8.0464155 73.337997 -515.61242 0 567500 -515.61257 -515.61257 -1.1245841 -12.858666 6.3207177 3.1641956 -515.61257 0 567600 -515.61257 -515.61257 4.6504235 5.6846461 8.9589123 -0.69228775 -515.61257 0 567700 -515.61257 -515.61257 0.013518567 -0.0061558724 -0.050493144 0.097204717 -515.61257 0 567771 -515.61257 -515.61257 -0.037940572 -0.047744231 -0.053689494 -0.012387991 -515.61257 0 Loop time of 1.06914 on 1 procs for 480 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.599763756 -515.612571874 -515.612571874 Force two-norm initial, final = 1.68415 5.78927e-05 Force max component initial, final = 1.61138 4.24761e-05 Final line search alpha, max atom move = 1 4.24761e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82282 | 0.82282 | 0.82282 | 0.0 | 76.96 Neigh | 0.11786 | 0.11786 | 0.11786 | 0.0 | 11.02 Comm | 0.044744 | 0.044744 | 0.044744 | 0.0 | 4.19 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.05 Other | | 0.0831 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 120 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567771 -515.7354 -515.7354 -660.84976 -61.694397 30.104106 -1950.959 -515.7354 0 567800 -515.74654 -515.74654 -3.0365704 15.56174 31.047059 -55.71851 -515.74654 0 567900 -515.74733 -515.74733 5.186909 -3.3690637 -30.715569 49.64536 -515.74733 0 568000 -515.74734 -515.74734 -3.1549987 -2.975203 -1.2755513 -5.2142419 -515.74734 0 568100 -515.74734 -515.74734 -0.23482019 -1.2623569 -0.45376538 1.0116617 -515.74734 0 568200 -515.74734 -515.74734 0.085699741 -0.18622471 -0.066497878 0.5098218 -515.74734 0 568257 -515.74734 -515.74734 -0.064182551 -0.052349721 -0.046806922 -0.093391008 -515.74734 0 Loop time of 0.678718 on 1 procs for 486 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.735404322 -515.747339448 -515.747339448 Force two-norm initial, final = 1.61744 9.33002e-05 Force max component initial, final = 1.54345 7.38957e-05 Final line search alpha, max atom move = 1 7.38957e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53859 | 0.53859 | 0.53859 | 0.0 | 79.35 Neigh | 0.075786 | 0.075786 | 0.075786 | 0.0 | 11.17 Comm | 0.017887 | 0.017887 | 0.017887 | 0.0 | 2.64 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.08 Other | | 0.04583 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 568257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568257 -515.86374 -515.86374 -644.54629 -200.37119 48.96185 -1782.2295 -515.86374 0 568300 -515.87331 -515.87331 28.94951 17.053694 13.922554 55.872282 -515.87331 0 568400 -515.87382 -515.87382 7.639996 11.345925 11.2335 0.34056321 -515.87382 0 568500 -515.87383 -515.87383 0.37849135 0.3808676 0.012312316 0.74229414 -515.87383 0 568600 -515.87383 -515.87383 -0.0038541199 -0.028899316 0.0094990102 0.0078379466 -515.87383 0 568668 -515.87383 -515.87383 -0.0015354862 -0.00025942713 -0.0025678123 -0.001779219 -515.87383 0 Loop time of 0.904886 on 1 procs for 411 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.863742624 -515.873831185 -515.873831185 Force two-norm initial, final = 1.4882 5.58449e-06 Force max component initial, final = 1.40929 2.02952e-06 Final line search alpha, max atom move = 1 2.02952e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70649 | 0.70649 | 0.70649 | 0.0 | 78.07 Neigh | 0.061348 | 0.061348 | 0.061348 | 0.0 | 6.78 Comm | 0.080262 | 0.080262 | 0.080262 | 0.0 | 8.87 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.05 Other | | 0.05623 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568668 -515.9731 -515.9731 -519.19354 -264.95155 147.76267 -1440.3918 -515.9731 0 568700 -515.97924 -515.97924 -29.5952 -154.71023 -24.901466 90.826093 -515.97924 0 568800 -515.97968 -515.97968 0.38029607 -2.2881693 5.6047968 -2.1757393 -515.97968 0 568900 -515.97968 -515.97968 0.80416389 0.3573735 -0.84123293 2.8963511 -515.97968 0 569000 -515.97968 -515.97968 -0.012927865 0.056344574 -0.2035343 0.10840613 -515.97968 0 569100 -515.97968 -515.97968 0.027763213 -0.087183546 0.027075858 0.14339733 -515.97968 0 569138 -515.97968 -515.97968 0.082972517 0.049568909 0.05373449 0.14561415 -515.97968 0 Loop time of 0.972299 on 1 procs for 470 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.973096774 -515.979683909 -515.979683909 Force two-norm initial, final = 1.22087 0.00012912 Force max component initial, final = 1.13848 0.000115108 Final line search alpha, max atom move = 1 0.000115108 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82371 | 0.82371 | 0.82371 | 0.0 | 84.72 Neigh | 0.057804 | 0.057804 | 0.057804 | 0.0 | 5.95 Comm | 0.027208 | 0.027208 | 0.027208 | 0.0 | 2.80 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.05 Other | | 0.06299 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 569138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569138 -516.04947 -516.04947 -356.37246 -344.92671 252.31786 -976.50853 -516.04947 0 569200 -516.05243 -516.05243 12.718731 22.1469 8.7487946 7.2604982 -516.05243 0 569300 -516.05248 -516.05248 0.11133261 0.0093045573 -0.43585137 0.76054465 -516.05248 0 569400 -516.05248 -516.05248 -3.8629249 -4.0974024 -3.9456363 -3.545736 -516.05248 0 569500 -516.05248 -516.05248 -0.015610982 -0.017975624 -0.015322212 -0.013535111 -516.05248 0 569600 -516.05248 -516.05248 -1.0618866e-05 -3.1945484e-05 -3.1074861e-05 3.1163749e-05 -516.05248 0 569700 -516.05248 -516.05248 -1.063021e-06 -1.3303648e-06 -1.065275e-06 -7.9342318e-07 -516.05248 0 569715 -516.05248 -516.05248 -3.6622449e-07 -8.7079023e-07 -2.8768895e-07 5.9805707e-08 -516.05248 0 Loop time of 0.854689 on 1 procs for 577 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.049469435 -516.0524844 -516.0524844 Force two-norm initial, final = 0.879637 7.80307e-10 Force max component initial, final = 0.771567 6.87927e-10 Final line search alpha, max atom move = 1 6.87927e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70844 | 0.70844 | 0.70844 | 0.0 | 82.89 Neigh | 0.044921 | 0.044921 | 0.044921 | 0.0 | 5.26 Comm | 0.033673 | 0.033673 | 0.033673 | 0.0 | 3.94 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.07 Other | | 0.06691 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 569715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569715 -516.08475 -516.08475 -172.98954 -420.02773 346.49051 -445.43139 -516.08475 0 569800 -516.0854 -516.0854 -11.877205 -9.6989747 -19.256692 -6.6759469 -516.0854 0 569900 -516.08541 -516.08541 -0.48955718 0.77200129 1.3538187 -3.5944915 -516.08541 0 570000 -516.08541 -516.08541 -0.012488592 -0.027232034 -0.0056260629 -0.0046076804 -516.08541 0 570079 -516.08541 -516.08541 -0.00025128132 -0.00085977777 -0.00068206473 0.00078799854 -516.08541 0 Loop time of 0.429273 on 1 procs for 364 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 = -516.084752683 -516.085409801 -516.085409801 Force two-norm initial, final = 0.567626 5.30381e-06 Force max component initial, final = 0.351871 1.33671e-06 Final line search alpha, max atom move = 1 1.33671e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34947 | 0.34947 | 0.34947 | 0.0 | 81.41 Neigh | 0.029294 | 0.029294 | 0.029294 | 0.0 | 6.82 Comm | 0.013017 | 0.013017 | 0.013017 | 0.0 | 3.03 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.11 Other | | 0.03696 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 570079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570079 -516.07935 -516.07935 7.2514323 -465.97947 415.27476 72.459009 -516.07935 0 570100 -516.07944 -516.07944 -9.9620383 -12.058077 -6.2111659 -11.616872 -516.07944 0 570200 -516.07945 -516.07945 0.14620406 0.4383928 -0.71738553 0.71760492 -516.07945 0 570300 -516.07945 -516.07945 0.027956123 0.14468016 -0.030461932 -0.03034986 -516.07945 0 570400 -516.07945 -516.07945 0.00052924824 -0.0026302171 0.002282632 0.0019353298 -516.07945 0 570500 -516.07945 -516.07945 3.1113165e-08 -1.9738539e-08 1.0842987e-07 4.6481665e-09 -516.07945 0 570533 -516.07945 -516.07945 -4.8013629e-07 -5.6740459e-07 -2.8114316e-07 -5.9186112e-07 -516.07945 0 Loop time of 0.478539 on 1 procs for 454 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.079351163 -516.07944718 -516.07944718 Force two-norm initial, final = 0.496785 6.87741e-10 Force max component initial, final = 0.368065 4.67486e-10 Final line search alpha, max atom move = 1 4.67486e-10 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4169 | 0.4169 | 0.4169 | 0.0 | 87.12 Neigh | 0.0051923 | 0.0051923 | 0.0051923 | 0.0 | 1.09 Comm | 0.013102 | 0.013102 | 0.013102 | 0.0 | 2.74 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.11 Other | | 0.04274 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570533 -516.0416 -516.0416 160.12474 -467.57615 448.60626 499.34412 -516.0416 0 570600 -516.04243 -516.04243 6.6404446 9.4229148 4.9151488 5.5832701 -516.04243 0 570700 -516.04244 -516.04244 0.68636934 3.0467505 -2.5737699 1.5861274 -516.04244 0 570800 -516.04244 -516.04244 1.2031691 0.77951106 2.599811 0.23018537 -516.04244 0 570900 -516.04244 -516.04244 0.096224521 -0.05905395 0.40838949 -0.060661976 -516.04244 0 571000 -516.04244 -516.04244 0.025600405 0.037764799 0.018548096 0.02048832 -516.04244 0 571092 -516.04244 -516.04244 -6.6000395e-05 -0.00015485833 -7.189818e-05 2.8755327e-05 -516.04244 0 Loop time of 0.961889 on 1 procs for 559 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.04160407 -516.04244244 -516.04244244 Force two-norm initial, final = 0.659908 1.74329e-07 Force max component initial, final = 0.394421 1.22362e-07 Final line search alpha, max atom move = 1 1.22362e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81463 | 0.81463 | 0.81463 | 0.0 | 84.69 Neigh | 0.028653 | 0.028653 | 0.028653 | 0.0 | 2.98 Comm | 0.018776 | 0.018776 | 0.018776 | 0.0 | 1.95 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.07 Other | | 0.09909 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 571092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571092 -515.98391 -515.98391 270.9842 -421.90445 445.77098 789.08606 -515.98391 0 571100 -515.98525 -515.98525 124.53025 234.93433 12.507454 126.14897 -515.98525 0 571200 -515.9858 -515.9858 7.5482937 -18.322514 21.269917 19.697478 -515.9858 0 571300 -515.98581 -515.98581 -1.0147892 -2.3874954 -0.15469502 -0.50217708 -515.98581 0 571400 -515.98581 -515.98581 -0.38410964 -0.82275279 0.074182646 -0.40375878 -515.98581 0 571500 -515.98581 -515.98581 -0.014370514 -0.26827173 -0.1052856 0.33044579 -515.98581 0 571600 -515.98581 -515.98581 0.052968764 -0.034472747 -0.0004322487 0.19381129 -515.98581 0 571700 -515.98581 -515.98581 -0.032437608 -0.032531981 -0.045710976 -0.019069867 -515.98581 0 571800 -515.98581 -515.98581 0.00040955334 -0.017794919 0.0058444517 0.013179127 -515.98581 0 571900 -515.98581 -515.98581 2.0037082e-05 4.2828733e-05 -6.5239833e-07 1.793491e-05 -515.98581 0 571923 -515.98581 -515.98581 -2.7719675e-06 -3.8714104e-06 -3.919915e-07 -4.0525007e-06 -515.98581 0 Loop time of 1.61611 on 1 procs for 831 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.983913812 -515.985808735 -515.985808735 Force two-norm initial, final = 0.816808 6.76369e-09 Force max component initial, final = 0.62334 3.20102e-09 Final line search alpha, max atom move = 1 3.20102e-09 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3896 | 1.3896 | 1.3896 | 0.0 | 85.99 Neigh | 0.082201 | 0.082201 | 0.082201 | 0.0 | 5.09 Comm | 0.040701 | 0.040701 | 0.040701 | 0.0 | 2.52 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.06 Other | | 0.1024 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571923 -515.9186 -515.9186 337.96394 -334.8151 413.80521 934.90173 -515.9186 0 572000 -515.92113 -515.92113 11.420626 15.37592 5.8965564 12.989402 -515.92113 0 572100 -515.92115 -515.92115 -0.44252867 -0.18182268 -0.45725915 -0.68850417 -515.92115 0 572200 -515.92115 -515.92115 -0.16920298 -0.081201242 -0.40145199 -0.024955704 -515.92115 0 572300 -515.92115 -515.92115 -0.0082761755 0.032263791 0.061690347 -0.11878266 -515.92115 0 572400 -515.92115 -515.92115 -0.0055257912 -0.0041131622 -0.0059953686 -0.0064688428 -515.92115 0 572404 -515.92115 -515.92115 -0.0068964724 -0.00718595 -0.0049966558 -0.0085068115 -515.92115 0 Loop time of 0.869099 on 1 procs for 481 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.91860196 -515.921146533 -515.921146533 Force two-norm initial, final = 0.884153 1.08864e-05 Force max component initial, final = 0.738645 6.72052e-06 Final line search alpha, max atom move = 1 6.72052e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68275 | 0.68275 | 0.68275 | 0.0 | 78.56 Neigh | 0.084058 | 0.084058 | 0.084058 | 0.0 | 9.67 Comm | 0.033679 | 0.033679 | 0.033679 | 0.0 | 3.88 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.06 Other | | 0.06796 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572404 -515.85565 -515.85565 368.67729 -214.57307 362.85629 957.74866 -515.85565 0 572500 -515.85823 -515.85823 -28.702789 -33.164091 -25.244402 -27.699873 -515.85823 0 572600 -515.85824 -515.85824 -0.30424383 2.5683464 -2.6934628 -0.78761508 -515.85824 0 572700 -515.85825 -515.85825 -0.055816716 -0.27565598 0.023540549 0.084665285 -515.85825 0 572800 -515.85825 -515.85825 -0.32967842 -0.49422312 -0.17762351 -0.31718865 -515.85825 0 572881 -515.85825 -515.85825 0.0015040627 0.0014719512 0.0018284033 0.0012118335 -515.85825 0 Loop time of 0.489343 on 1 procs for 477 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.855654123 -515.858245222 -515.858245222 Force two-norm initial, final = 0.862316 2.38338e-06 Force max component initial, final = 0.756848 1.44511e-06 Final line search alpha, max atom move = 1 1.44511e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40279 | 0.40279 | 0.40279 | 0.0 | 82.31 Neigh | 0.032195 | 0.032195 | 0.032195 | 0.0 | 6.58 Comm | 0.014501 | 0.014501 | 0.014501 | 0.0 | 2.96 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.09 Other | | 0.03932 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 572881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572881 -515.80235 -515.80235 375.18387 -66.974549 302.31411 890.21204 -515.80235 0 572900 -515.80425 -515.80425 -35.080271 -15.412195 23.208869 -113.03749 -515.80425 0 573000 -515.80453 -515.80453 -7.6707253 -3.8095112 -12.734386 -6.4682781 -515.80453 0 573100 -515.80453 -515.80453 -0.70124975 -0.63034306 -1.0414469 -0.43195934 -515.80453 0 573200 -515.80453 -515.80453 -0.26629627 0.04841208 -0.83425261 -0.013048282 -515.80453 0 573300 -515.80453 -515.80453 -0.00098701697 -0.0013558028 0.018031034 -0.019636282 -515.80453 0 573347 -515.80453 -515.80453 0.0001730898 -0.00032862204 -0.00041006506 0.0012579565 -515.80453 0 Loop time of 0.482662 on 1 procs for 466 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 = -515.802347078 -515.804528532 -515.804528532 Force two-norm initial, final = 0.777179 1.50288e-06 Force max component initial, final = 0.703636 9.94286e-07 Final line search alpha, max atom move = 1 9.94286e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39728 | 0.39728 | 0.39728 | 0.0 | 82.31 Neigh | 0.032105 | 0.032105 | 0.032105 | 0.0 | 6.65 Comm | 0.014152 | 0.014152 | 0.014152 | 0.0 | 2.93 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.10 Other | | 0.03856 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 573347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573347 -515.76261 -515.76261 291.23402 -63.308201 217.30527 719.70498 -515.76261 0 573400 -515.7639 -515.7639 -6.4047098 6.4370101 -20.563068 -5.0880714 -515.7639 0 573500 -515.76397 -515.76397 5.9586672 5.0201882 4.7026397 8.1531737 -515.76397 0 573600 -515.76397 -515.76397 0.10275513 0.043541075 -0.041131714 0.30585602 -515.76397 0 573700 -515.76397 -515.76397 0.0094587467 0.13861869 0.0091349166 -0.11937736 -515.76397 0 573800 -515.76397 -515.76397 0.0012003847 0.0014132551 0.0011149914 0.0010729076 -515.76397 0 573820 -515.76397 -515.76397 0.00013527205 0.00013265366 0.00013524237 0.00013792013 -515.76397 0 Loop time of 0.84465 on 1 procs for 473 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.762607437 -515.763973117 -515.763973117 Force two-norm initial, final = 0.620553 2.44073e-07 Force max component initial, final = 0.568998 1.09037e-07 Final line search alpha, max atom move = 1 1.09037e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71979 | 0.71979 | 0.71979 | 0.0 | 85.22 Neigh | 0.033927 | 0.033927 | 0.033927 | 0.0 | 4.02 Comm | 0.014524 | 0.014524 | 0.014524 | 0.0 | 1.72 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.06 Other | | 0.07581 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 573820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573820 -515.73673 -515.73673 215.67206 -22.6588 142.65183 527.02314 -515.73673 0 573900 -515.73739 -515.73739 6.757201 4.6182023 -4.5169557 20.170356 -515.73739 0 574000 -515.73741 -515.73741 0.35897101 -0.62356444 -0.078748974 1.7792264 -515.73741 0 574100 -515.73741 -515.73741 0.016605491 -0.0019844663 -0.80993956 0.8617405 -515.73741 0 574200 -515.73741 -515.73741 -0.0039648503 -0.00019831114 -0.0086983637 -0.002997876 -515.73741 0 574300 -515.73741 -515.73741 -0.061481623 -0.068827333 -0.065427089 -0.050190446 -515.73741 0 574400 -515.73741 -515.73741 -8.88772e-05 -9.0155863e-05 -8.3833748e-05 -9.264199e-05 -515.73741 0 574500 -515.73741 -515.73741 -2.5217846e-06 8.120454e-06 4.3888258e-06 -2.0074634e-05 -515.73741 0 574600 -515.73741 -515.73741 -3.5552315e-08 -4.1148853e-08 -3.3714974e-08 -3.1793119e-08 -515.73741 0 574639 -515.73741 -515.73741 1.6030285e-09 -9.2073351e-09 -6.9337897e-10 1.47098e-08 -515.73741 0 Loop time of 1.4371 on 1 procs for 819 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.736729707 -515.737405586 -515.737405586 Force two-norm initial, final = 0.447382 1.48312e-11 Force max component initial, final = 0.41674 1.16315e-11 Final line search alpha, max atom move = 1 1.16315e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2575 | 1.2575 | 1.2575 | 0.0 | 87.50 Neigh | 0.046862 | 0.046862 | 0.046862 | 0.0 | 3.26 Comm | 0.023055 | 0.023055 | 0.023055 | 0.0 | 1.60 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.06 Other | | 0.1087 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 574639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574639 -515.72373 -515.72373 105.40299 -53.928431 67.80543 302.33196 -515.72373 0 574700 -515.7239 -515.7239 -24.160466 -28.62835 -32.870289 -10.982758 -515.7239 0 574800 -515.7239 -515.7239 -0.53444109 -0.51099278 -0.43748827 -0.65484223 -515.7239 0 574900 -515.7239 -515.7239 0.23218804 0.19783 0.46184522 0.036888896 -515.7239 0 575000 -515.7239 -515.7239 0.50255572 0.31670249 0.43700393 0.75396075 -515.7239 0 575100 -515.7239 -515.7239 -0.0001789073 -0.0028643342 0.0027547017 -0.00042708942 -515.7239 0 575122 -515.7239 -515.7239 0.0027686341 0.0053502276 -0.00074617323 0.0037018478 -515.7239 0 Loop time of 0.907559 on 1 procs for 483 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.723725619 -515.723904997 -515.723904997 Force two-norm initial, final = 0.254328 5.20203e-06 Force max component initial, final = 0.2391 4.23163e-06 Final line search alpha, max atom move = 1 4.23163e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76493 | 0.76493 | 0.76493 | 0.0 | 84.28 Neigh | 0.03755 | 0.03755 | 0.03755 | 0.0 | 4.14 Comm | 0.013719 | 0.013719 | 0.013719 | 0.0 | 1.51 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.016707 | 0.016707 | 0.016707 | 0.0 | 1.84 Other | | 0.07453 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 575122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575122 -515.72324 -515.72324 48.207453 33.453324 2.7247063 108.44433 -515.72324 0 575200 -515.72326 -515.72326 -0.40435364 -1.6433084 0.66459207 -0.23434461 -515.72326 0 575300 -515.72326 -515.72326 -0.24256668 -0.30009985 -0.087339669 -0.34026052 -515.72326 0 575400 -515.72326 -515.72326 -0.1028165 0.10735279 -0.3300254 -0.08577688 -515.72326 0 575500 -515.72326 -515.72326 0.0010789702 0.00051631659 0.0017147674 0.0010058265 -515.72326 0 575555 -515.72326 -515.72326 -3.2019958e-05 0.00069643629 -0.00075283518 -3.9660986e-05 -515.72326 0 Loop time of 0.408529 on 1 procs for 433 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.723243622 -515.723256982 -515.723256982 Force two-norm initial, final = 0.0904732 8.14856e-07 Force max component initial, final = 0.0857692 5.95446e-07 Final line search alpha, max atom move = 1 5.95446e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3598 | 0.3598 | 0.3598 | 0.0 | 88.07 Neigh | 0.002357 | 0.002357 | 0.002357 | 0.0 | 0.58 Comm | 0.010973 | 0.010973 | 0.010973 | 0.0 | 2.69 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.10 Other | | 0.03492 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 575555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575555 -515.73511 -515.73511 -19.606847 103.03238 -65.59285 -96.26007 -515.73511 0 575600 -515.73522 -515.73522 3.4961745 3.4040892 6.2265257 0.85790864 -515.73522 0 575700 -515.73522 -515.73522 -0.19900842 -0.30389481 -0.15851804 -0.1346124 -515.73522 0 575800 -515.73522 -515.73522 0.00019406948 -0.0043389159 0.00091306327 0.004008061 -515.73522 0 575900 -515.73522 -515.73522 -2.2798307e-06 1.8815211e-05 -1.4317423e-05 -1.133728e-05 -515.73522 0 575996 -515.73522 -515.73522 -2.7961546e-09 -7.8025584e-08 -3.9574195e-08 1.0921131e-07 -515.73522 0 Loop time of 0.61968 on 1 procs for 441 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.735105904 -515.735220858 -515.735220858 Force two-norm initial, final = 0.136345 1.25817e-10 Force max component initial, final = 0.0814912 8.63794e-11 Final line search alpha, max atom move = 1 8.63794e-11 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53609 | 0.53609 | 0.53609 | 0.0 | 86.51 Neigh | 0.0067744 | 0.0067744 | 0.0067744 | 0.0 | 1.09 Comm | 0.011758 | 0.011758 | 0.011758 | 0.0 | 1.90 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.07 Other | | 0.06443 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 575996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575996 -515.76028 -515.76028 -146.51677 35.482472 -143.41847 -331.61431 -515.76028 0 576000 -515.76062 -515.76062 -388.6084 -426.66357 -158.76825 -580.39338 -515.76062 0 576100 -515.76085 -515.76085 4.3420267 7.2441767 0.56333304 5.2185703 -515.76085 0 576200 -515.76085 -515.76085 -0.79749608 0.49275183 -0.27351649 -2.6117236 -515.76085 0 576300 -515.76086 -515.76086 -0.14704236 -0.14323893 0.5533401 -0.85122825 -515.76086 0 576400 -515.76086 -515.76086 0.032213417 0.0054360762 0.10889641 -0.017692229 -515.76086 0 576500 -515.76086 -515.76086 0.0020400685 0.0014134423 0.0033561967 0.0013505666 -515.76086 0 576600 -515.76086 -515.76086 -6.9393659e-05 0.00035037572 -0.00017741779 -0.00038113891 -515.76086 0 576660 -515.76086 -515.76086 1.0745321e-07 -2.9941831e-06 1.8149784e-06 1.5015643e-06 -515.76086 0 Loop time of 0.831798 on 1 procs for 664 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.760276317 -515.760855161 -515.760855161 Force two-norm initial, final = 0.310796 3.94254e-09 Force max component initial, final = 0.262277 2.36783e-09 Final line search alpha, max atom move = 1 2.36783e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69868 | 0.69868 | 0.69868 | 0.0 | 84.00 Neigh | 0.017056 | 0.017056 | 0.017056 | 0.0 | 2.05 Comm | 0.019218 | 0.019218 | 0.019218 | 0.0 | 2.31 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.10 Other | | 0.09592 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 576660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576660 -515.79867 -515.79867 -204.21799 67.203756 -208.52405 -471.33368 -515.79867 0 576700 -515.79974 -515.79974 -4.8260884 7.8856012 53.770206 -76.134073 -515.79974 0 576800 -515.7998 -515.7998 1.7242476 -0.77410902 1.9927289 3.9541229 -515.7998 0 576900 -515.7998 -515.7998 0.093187426 0.79950623 -0.73619418 0.21625023 -515.7998 0 577000 -515.7998 -515.7998 -0.29343112 1.0975643 -0.17936889 -1.7984888 -515.7998 0 577100 -515.7998 -515.7998 -0.00042226758 0.00049154517 -0.0033565549 0.001598207 -515.7998 0 577192 -515.7998 -515.7998 -1.6131185e-06 -1.1837236e-05 6.0007622e-06 9.9711862e-07 -515.7998 0 Loop time of 1.12711 on 1 procs for 532 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.798668023 -515.799800498 -515.799800498 Force two-norm initial, final = 0.44234 4.07025e-08 Force max component initial, final = 0.37274 1.05037e-08 Final line search alpha, max atom move = 1 1.05037e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92872 | 0.92872 | 0.92872 | 0.0 | 82.40 Neigh | 0.09339 | 0.09339 | 0.09339 | 0.0 | 8.29 Comm | 0.016438 | 0.016438 | 0.016438 | 0.0 | 1.46 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.05 Other | | 0.08785 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 577192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577192 -515.84902 -515.84902 -224.62334 141.88864 -264.3127 -551.44595 -515.84902 0 577200 -515.85018 -515.85018 136.09739 5.9875617 325.54801 76.756593 -515.85018 0 577300 -515.8506 -515.8506 -8.9304402 0.83055891 -8.6522777 -18.969602 -515.8506 0 577400 -515.85061 -515.85061 -0.64886311 0.28303819 -0.81843076 -1.4111968 -515.85061 0 577500 -515.85061 -515.85061 -0.26622515 -0.22129772 -0.23638973 -0.340988 -515.85061 0 577600 -515.85061 -515.85061 -0.030200926 0.3496595 -0.37877851 -0.061483762 -515.85061 0 577645 -515.85061 -515.85061 0.015941565 0.032905922 0.018765561 -0.0038467883 -515.85061 0 Loop time of 0.90027 on 1 procs for 453 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.849015015 -515.850608813 -515.850608813 Force two-norm initial, final = 0.532653 3.0709e-05 Force max component initial, final = 0.436025 2.6012e-05 Final line search alpha, max atom move = 1 2.6012e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72578 | 0.72578 | 0.72578 | 0.0 | 80.62 Neigh | 0.048519 | 0.048519 | 0.048519 | 0.0 | 5.39 Comm | 0.057365 | 0.057365 | 0.057365 | 0.0 | 6.37 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.05 Other | | 0.06806 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 577645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577645 -515.90574 -515.90574 -241.047 251.90383 -318.92412 -656.12071 -515.90574 0 577700 -515.90758 -515.90758 -12.767623 -12.008991 -13.313143 -12.980736 -515.90758 0 577800 -515.90764 -515.90764 0.66959349 0.11582996 0.60079344 1.2921571 -515.90764 0 577900 -515.90764 -515.90764 -1.5946264 -2.8848028 -0.82822722 -1.0708491 -515.90764 0 578000 -515.90764 -515.90764 -0.0016744473 -0.0016646452 -0.0022303407 -0.001128356 -515.90764 0 578013 -515.90764 -515.90764 0.016818613 0.017987693 0.019009793 0.013458354 -515.90764 0 Loop time of 0.787413 on 1 procs for 368 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.905739483 -515.907635773 -515.907635773 Force two-norm initial, final = 0.644385 2.35112e-05 Force max component initial, final = 0.518698 1.50269e-05 Final line search alpha, max atom move = 1 1.50269e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64087 | 0.64087 | 0.64087 | 0.0 | 81.39 Neigh | 0.088932 | 0.088932 | 0.088932 | 0.0 | 11.29 Comm | 0.024445 | 0.024445 | 0.024445 | 0.0 | 3.10 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.05 Other | | 0.03266 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 578013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578013 -515.96077 -515.96077 -218.04105 342.06416 -360.3246 -635.8627 -515.96077 0 578100 -515.96247 -515.96247 -0.89212498 -6.1859992 28.38372 -24.874096 -515.96247 0 578200 -515.96251 -515.96251 -1.1256623 -7.7448952 1.9194762 2.448432 -515.96251 0 578300 -515.96251 -515.96251 -0.0078381722 -0.052595865 -0.025643597 0.054724945 -515.96251 0 578400 -515.96251 -515.96251 -0.0080223561 -0.0063186341 -0.0016526091 -0.016095825 -515.96251 0 578479 -515.96251 -515.96251 0.00026683701 0.00094127189 -0.0035128336 0.0033720727 -515.96251 0 Loop time of 0.973221 on 1 procs for 466 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.960769473 -515.962507685 -515.962507685 Force two-norm initial, final = 0.667036 3.97231e-06 Force max component initial, final = 0.502595 2.77651e-06 Final line search alpha, max atom move = 1 2.77651e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80376 | 0.80376 | 0.80376 | 0.0 | 82.59 Neigh | 0.083245 | 0.083245 | 0.083245 | 0.0 | 8.55 Comm | 0.014723 | 0.014723 | 0.014723 | 0.0 | 1.51 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.05 Other | | 0.07092 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578479 -516.00434 -516.00434 -154.98368 403.88837 -381.38244 -487.45698 -516.00434 0 578500 -516.00531 -516.00531 108.60363 229.33268 112.60875 -16.130556 -516.00531 0 578600 -516.00545 -516.00545 -2.0576483 8.7709342 -2.9612345 -11.982645 -516.00545 0 578700 -516.00545 -516.00545 1.1218473 -0.15696052 1.8177322 1.7047701 -516.00545 0 578800 -516.00545 -516.00545 0.13708176 -0.47169514 0.9755718 -0.092631376 -516.00545 0 578900 -516.00545 -516.00545 0.020545474 0.024567353 0.025217064 0.011852004 -516.00545 0 579000 -516.00545 -516.00545 0.00081378586 0.0016670308 0.0016073091 -0.00083298232 -516.00545 0 579088 -516.00545 -516.00545 8.4851272e-07 2.3457452e-07 4.1130842e-06 -1.8021205e-06 -516.00545 0 Loop time of 1.20438 on 1 procs for 609 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.004343373 -516.005450776 -516.005450776 Force two-norm initial, final = 0.603313 5.96292e-09 Force max component initial, final = 0.385232 3.25064e-09 Final line search alpha, max atom move = 1 3.25064e-09 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0518 | 1.0518 | 1.0518 | 0.0 | 87.33 Neigh | 0.041042 | 0.041042 | 0.041042 | 0.0 | 3.41 Comm | 0.017317 | 0.017317 | 0.017317 | 0.0 | 1.44 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.05 Other | | 0.09349 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579088 -516.02705 -516.02705 -80.437466 420.29307 -384.11116 -277.49431 -516.02705 0 579100 -516.02734 -516.02734 -39.108656 -52.577977 -35.734297 -29.013693 -516.02734 0 579200 -516.0274 -516.0274 2.0469751 2.0185253 4.1467234 -0.024323265 -516.0274 0 579300 -516.0274 -516.0274 -0.6486662 -0.95342157 -0.10328935 -0.88928767 -516.0274 0 579400 -516.0274 -516.0274 -0.0030501593 0.0032811396 0.020163823 -0.032595441 -516.0274 0 579500 -516.0274 -516.0274 -1.0051669e-05 0.0031394726 -0.0026361512 -0.0005334764 -516.0274 0 579600 -516.0274 -516.0274 6.1082273e-08 4.3572565e-08 6.9240503e-08 7.0433753e-08 -516.0274 0 579603 -516.0274 -516.0274 -1.2031464e-07 -1.227077e-07 -1.2342107e-07 -1.1481516e-07 -516.0274 0 Loop time of 1.03208 on 1 procs for 515 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.027051406 -516.027400184 -516.027400184 Force two-norm initial, final = 0.506177 1.87917e-10 Force max component initial, final = 0.332112 9.7538e-11 Final line search alpha, max atom move = 1 9.7538e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86669 | 0.86669 | 0.86669 | 0.0 | 83.98 Neigh | 0.04344 | 0.04344 | 0.04344 | 0.0 | 4.21 Comm | 0.015128 | 0.015128 | 0.015128 | 0.0 | 1.47 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.05 Other | | 0.1062 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579603 -516.01869 -516.01869 47.005934 406.21347 -356.65352 91.457851 -516.01869 0 579700 -516.01879 -516.01879 -4.2523661 -5.3546914 -1.4480735 -5.9543333 -516.01879 0 579800 -516.01879 -516.01879 -0.24707201 -1.1207204 -0.38308469 0.7625891 -516.01879 0 579900 -516.01879 -516.01879 -0.42607709 -0.16900583 -0.46984418 -0.63938125 -516.01879 0 580000 -516.01879 -516.01879 0.0036930326 0.00092141295 0.0083247467 0.001832938 -516.01879 0 580100 -516.01879 -516.01879 0.00015212615 0.00015004275 0.00026411677 4.2218942e-05 -516.01879 0 580168 -516.01879 -516.01879 -1.643788e-05 -1.9426753e-05 -2.3898693e-05 -5.9881933e-06 -516.01879 0 Loop time of 1.0989 on 1 procs for 565 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.018688136 -516.018794268 -516.018794268 Force two-norm initial, final = 0.434801 3.34294e-08 Force max component initial, final = 0.320966 1.88874e-08 Final line search alpha, max atom move = 1 1.88874e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92417 | 0.92417 | 0.92417 | 0.0 | 84.10 Neigh | 0.022933 | 0.022933 | 0.022933 | 0.0 | 2.09 Comm | 0.015264 | 0.015264 | 0.015264 | 0.0 | 1.39 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.016732 | 0.016732 | 0.016732 | 0.0 | 1.52 Other | | 0.1197 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580168 -515.97208 -515.97208 162.97446 328.404 -309.7982 470.3176 -515.97208 0 580200 -515.97315 -515.97315 60.885574 131.83646 32.739418 18.08084 -515.97315 0 580300 -515.97322 -515.97322 0.84077676 0.13661117 1.1978507 1.1878684 -515.97322 0 580400 -515.97322 -515.97322 -0.0018560122 -0.032464223 -0.059833916 0.086730102 -515.97322 0 580500 -515.97322 -515.97322 -0.017478094 0.10392313 -0.046112084 -0.11024533 -515.97322 0 580600 -515.97322 -515.97322 -0.042054345 -0.065795969 -0.058385277 -0.0019817881 -515.97322 0 580680 -515.97322 -515.97322 -0.00025657406 -0.00023132139 -0.0003345065 -0.00020389428 -515.97322 0 Loop time of 1.07417 on 1 procs for 512 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.972082871 -515.97321949 -515.97321949 Force two-norm initial, final = 0.541978 3.91309e-07 Force max component initial, final = 0.371628 2.64388e-07 Final line search alpha, max atom move = 1 2.64388e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91359 | 0.91359 | 0.91359 | 0.0 | 85.05 Neigh | 0.023458 | 0.023458 | 0.023458 | 0.0 | 2.18 Comm | 0.043712 | 0.043712 | 0.043712 | 0.0 | 4.07 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.05 Other | | 0.09273 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 580680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580680 -515.88901 -515.88901 322.58925 250.65826 -233.91748 951.02698 -515.88901 0 580700 -515.89237 -515.89237 34.397372 -50.990786 97.22864 56.954262 -515.89237 0 580800 -515.89279 -515.89279 0.74357253 -7.1760623 5.3588722 4.0479077 -515.89279 0 580900 -515.8928 -515.8928 -0.53384635 0.076924789 0.032359996 -1.7108238 -515.8928 0 581000 -515.8928 -515.8928 -0.012526519 -0.00040543706 0.00011904932 -0.037293171 -515.8928 0 581028 -515.8928 -515.8928 -0.056353457 -0.00040033631 -0.094678664 -0.07398137 -515.8928 0 Loop time of 0.410952 on 1 procs for 348 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889005809 -515.89279617 -515.89279617 Force two-norm initial, final = 0.855955 9.58889e-05 Force max component initial, final = 0.751558 7.4846e-05 Final line search alpha, max atom move = 1 7.4846e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33456 | 0.33456 | 0.33456 | 0.0 | 81.41 Neigh | 0.030707 | 0.030707 | 0.030707 | 0.0 | 7.47 Comm | 0.01223 | 0.01223 | 0.01223 | 0.0 | 2.98 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.09 Other | | 0.03298 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581028 -515.77854 -515.77854 499.11154 183.40829 -133.81999 1447.7463 -515.77854 0 581100 -515.78604 -515.78604 -121.97132 15.011018 -83.928056 -296.99693 -515.78604 0 581200 -515.78613 -515.78613 2.9067687 2.9506404 2.8889618 2.8807038 -515.78613 0 581300 -515.78614 -515.78614 0.17181618 1.1009202 0.096041378 -0.68151299 -515.78614 0 581400 -515.78614 -515.78614 0.14834811 0.62015183 -0.19284605 0.01773855 -515.78614 0 581500 -515.78614 -515.78614 0.033647459 0.02382815 0.037717721 0.039396507 -515.78614 0 581600 -515.78614 -515.78614 0.0038219646 0.0058627334 0.0013189219 0.0042842385 -515.78614 0 581700 -515.78614 -515.78614 2.511694e-06 6.5529703e-06 2.5461628e-06 -1.5640511e-06 -515.78614 0 581763 -515.78614 -515.78614 1.1633936e-07 -7.9102162e-06 6.469028e-06 1.7902064e-06 -515.78614 0 Loop time of 1.05203 on 1 procs for 735 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.778540047 -515.786136488 -515.786136488 Force two-norm initial, final = 1.23539 8.54744e-09 Force max component initial, final = 1.14436 6.25536e-09 Final line search alpha, max atom move = 1 6.25536e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89228 | 0.89228 | 0.89228 | 0.0 | 84.82 Neigh | 0.054472 | 0.054472 | 0.054472 | 0.0 | 5.18 Comm | 0.028007 | 0.028007 | 0.028007 | 0.0 | 2.66 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.08 Other | | 0.07635 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581763 -515.65464 -515.65464 597.30171 79.034279 -65.737641 1778.6085 -515.65464 0 581800 -515.6647 -515.6647 -28.455341 -185.07009 109.00964 -9.3055696 -515.6647 0 581900 -515.66526 -515.66526 4.5916748 3.5701948 4.9941555 5.2106743 -515.66526 0 582000 -515.66527 -515.66527 1.3926892 1.4442276 0.72804936 2.0057906 -515.66527 0 582100 -515.66527 -515.66527 0.46225605 0.57166775 0.040489707 0.77461071 -515.66527 0 582200 -515.66527 -515.66527 0.095545513 0.086648364 0.18633756 0.01365062 -515.66527 0 582300 -515.66527 -515.66527 0.066667613 -0.06188784 0.04843161 0.21345907 -515.66527 0 582400 -515.66527 -515.66527 0.32172685 0.57658069 0.59207193 -0.20347207 -515.66527 0 582500 -515.66527 -515.66527 -0.098477954 -0.15002819 -0.039771555 -0.10563411 -515.66527 0 582600 -515.66527 -515.66527 0.00067080995 -0.00090539084 -0.00076771825 0.0036855389 -515.66527 0 582700 -515.66527 -515.66527 -4.1731432e-06 -4.2204967e-06 -2.6370032e-06 -5.6619297e-06 -515.66527 0 582800 -515.66527 -515.66527 2.9574437e-06 3.0370533e-06 1.9338173e-06 3.9014606e-06 -515.66527 0 582874 -515.66527 -515.66527 -1.0289915e-09 -4.8636999e-09 -9.9703722e-11 1.876429e-09 -515.66527 0 Loop time of 1.92957 on 1 procs for 1111 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.654637742 -515.665273438 -515.665273438 Force two-norm initial, final = 1.49651 1.1703e-11 Force max component initial, final = 1.40641 3.84816e-12 Final line search alpha, max atom move = 1 3.84816e-12 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5712 | 1.5712 | 1.5712 | 0.0 | 81.43 Neigh | 0.074389 | 0.074389 | 0.074389 | 0.0 | 3.86 Comm | 0.082829 | 0.082829 | 0.082829 | 0.0 | 4.29 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.06 Other | | 0.1999 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 582874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582874 -515.52808 -515.52808 609.93624 -23.726664 -34.864081 1888.3995 -515.52808 0 582900 -515.53849 -515.53849 -148.624 -281.33329 -426.47029 261.93158 -515.53849 0 583000 -515.53938 -515.53938 9.9661008 19.188617 0.89629356 9.8133915 -515.53938 0 583100 -515.53941 -515.53941 3.957947 0.93624173 10.630147 0.30745192 -515.53941 0 583200 -515.53941 -515.53941 0.076347253 0.20498388 0.24338062 -0.21932275 -515.53941 0 583300 -515.53941 -515.53941 0.022318173 0.054874586 0.096238486 -0.084158553 -515.53941 0 583319 -515.53941 -515.53941 -0.0072414416 -0.012427479 0.00010222656 -0.0093990723 -515.53941 0 Loop time of 0.985399 on 1 procs for 445 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.528075755 -515.539409605 -515.539409605 Force two-norm initial, final = 1.58564 1.4788e-05 Force max component initial, final = 1.49389 9.837e-06 Final line search alpha, max atom move = 1 9.837e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80129 | 0.80129 | 0.80129 | 0.0 | 81.32 Neigh | 0.097911 | 0.097911 | 0.097911 | 0.0 | 9.94 Comm | 0.044267 | 0.044267 | 0.044267 | 0.0 | 4.49 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.05 Other | | 0.04137 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 114 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583319 -515.40565 -515.40565 638.86332 -43.513226 27.168183 1932.935 -515.40565 0 583400 -515.41704 -515.41704 -9.0051012 10.486072 -18.217553 -19.283823 -515.41704 0 583500 -515.41716 -515.41716 2.0192466 1.8534975 4.4779291 -0.27368695 -515.41716 0 583600 -515.41716 -515.41716 -2.2491872 -0.062338935 -0.22006846 -6.4651541 -515.41716 0 583700 -515.41716 -515.41716 -2.8379693 -2.2332278 -2.3153707 -3.9653093 -515.41716 0 583800 -515.41716 -515.41716 0.0051480907 0.00015528704 -0.036763031 0.052052016 -515.41716 0 583900 -515.41716 -515.41716 1.1902604e-05 -1.3276562e-05 -2.8045864e-05 7.7030238e-05 -515.41716 0 584000 -515.41716 -515.41716 1.3749515e-06 -4.4859797e-06 4.8288394e-06 3.7819948e-06 -515.41716 0 584032 -515.41716 -515.41716 -2.4589517e-08 -1.7644569e-07 -2.287695e-07 3.3144664e-07 -515.41716 0 Loop time of 1.20082 on 1 procs for 713 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.405654432 -515.417159731 -515.417159731 Force two-norm initial, final = 1.61987 5.40576e-10 Force max component initial, final = 1.52979 2.62295e-10 Final line search alpha, max atom move = 1 2.62295e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0339 | 1.0339 | 1.0339 | 0.0 | 86.10 Neigh | 0.039641 | 0.039641 | 0.039641 | 0.0 | 3.30 Comm | 0.023434 | 0.023434 | 0.023434 | 0.0 | 1.95 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.07 Other | | 0.1028 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 584032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584032 -515.29474 -515.29474 607.37492 -82.035689 57.155867 1847.0046 -515.29474 0 584100 -515.30484 -515.30484 9.8290893 13.127971 4.2171157 12.142181 -515.30484 0 584200 -515.30503 -515.30503 1.2394454 2.7145266 0.43668636 0.56712307 -515.30503 0 584300 -515.30503 -515.30503 -0.025787536 -0.16080744 -0.421859 0.50530383 -515.30503 0 584400 -515.30503 -515.30503 -0.43877104 -0.46387839 -0.56958066 -0.28285408 -515.30503 0 584500 -515.30503 -515.30503 -0.038218491 -0.0424965 -0.014929294 -0.057229679 -515.30503 0 584600 -515.30503 -515.30503 -0.042188429 -0.048744502 -0.078498659 0.00067787412 -515.30503 0 584618 -515.30503 -515.30503 -0.0022134642 -0.00058519424 -0.0037041069 -0.0023510915 -515.30503 0 Loop time of 0.913287 on 1 procs for 586 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.294739848 -515.305029528 -515.305029528 Force two-norm initial, final = 1.54723 5.0289e-06 Force max component initial, final = 1.46247 2.93412e-06 Final line search alpha, max atom move = 1 2.93412e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72601 | 0.72601 | 0.72601 | 0.0 | 79.49 Neigh | 0.090937 | 0.090937 | 0.090937 | 0.0 | 9.96 Comm | 0.031181 | 0.031181 | 0.031181 | 0.0 | 3.41 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.07 Other | | 0.0644 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584618 -515.28535 -515.28535 43.330156 1.7194126 -114.50746 242.77851 -515.28535 0 584700 -515.28556 -515.28556 0.57383116 -0.64194681 0.5248101 1.8386302 -515.28556 0 584800 -515.28556 -515.28556 -0.47713178 -0.30250508 0.062701573 -1.1915918 -515.28556 0 584900 -515.28556 -515.28556 -0.43345415 -0.25656247 -0.187693 -0.85610698 -515.28556 0 585000 -515.28556 -515.28556 -0.13971861 -0.30425074 -0.23165788 0.11675278 -515.28556 0 585061 -515.28556 -515.28556 0.0056507263 0.0059967615 0.013207699 -0.0022522815 -515.28556 0 Loop time of 0.659795 on 1 procs for 443 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.285353546 -515.28555582 -515.28555582 Force two-norm initial, final = 0.223002 2.01457e-05 Force max component initial, final = 0.192322 1.04636e-05 Final line search alpha, max atom move = 1 1.04636e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5585 | 0.5585 | 0.5585 | 0.0 | 84.65 Neigh | 0.03009 | 0.03009 | 0.03009 | 0.0 | 4.56 Comm | 0.013559 | 0.013559 | 0.013559 | 0.0 | 2.06 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.07 Other | | 0.0571 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585061 -515.17566 -515.17566 535.21642 -139.01591 50.260557 1694.4046 -515.17566 0 585100 -515.18371 -515.18371 3.3529772 -10.302648 -1.6638016 22.025381 -515.18371 0 585200 -515.1842 -515.1842 3.0925731 5.0487082 10.354328 -6.1253171 -515.1842 0 585300 -515.18421 -515.18421 0.54362856 0.21117285 0.56651258 0.85320025 -515.18421 0 585400 -515.18421 -515.18421 0.65721785 0.57022509 -0.51417473 1.9156032 -515.18421 0 585500 -515.18421 -515.18421 0.37588518 1.1671584 -0.053385923 0.013883044 -515.18421 0 585600 -515.18421 -515.18421 0.069207101 0.0033554502 0.13264487 0.07162098 -515.18421 0 585700 -515.18421 -515.18421 0.0015483453 0.0015139384 0.0008204832 0.0023106142 -515.18421 0 585772 -515.18421 -515.18421 0.011274567 0.011647277 0.011761673 0.010414751 -515.18421 0 Loop time of 0.790942 on 1 procs for 711 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 = -515.175663501 -515.184210326 -515.184210326 Force two-norm initial, final = 1.42069 1.55444e-05 Force max component initial, final = 1.34232 9.32108e-06 Final line search alpha, max atom move = 1 9.32108e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64884 | 0.64884 | 0.64884 | 0.0 | 82.03 Neigh | 0.051487 | 0.051487 | 0.051487 | 0.0 | 6.51 Comm | 0.023727 | 0.023727 | 0.023727 | 0.0 | 3.00 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.10 Other | | 0.06596 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 111 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 : 585772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585772 -515.09009 -515.09009 453.2491 -123.72655 9.8465582 1473.6273 -515.09009 0 585800 -515.09593 -515.09593 -53.537104 -13.493748 -85.725699 -61.391866 -515.09593 0 585900 -515.0965 -515.0965 -8.9597453 -47.574738 -28.969242 49.664745 -515.0965 0 586000 -515.09652 -515.09652 0.59054844 -0.40211592 4.6872925 -2.5135312 -515.09652 0 586100 -515.09652 -515.09652 0.16813156 0.26561607 0.026941062 0.21183755 -515.09652 0 586200 -515.09652 -515.09652 0.014647796 0.088331656 -0.067229336 0.022841068 -515.09652 0 586300 -515.09652 -515.09652 0.00056242431 0.0008005541 0.00060355394 0.0002831649 -515.09652 0 586355 -515.09652 -515.09652 -0.0002601708 0.0010806724 -0.0026974509 0.00083626613 -515.09652 0 Loop time of 0.900139 on 1 procs for 583 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.090088832 -515.096521482 -515.096521482 Force two-norm initial, final = 1.23451 2.41563e-06 Force max component initial, final = 1.16791 2.13856e-06 Final line search alpha, max atom move = 1 2.13856e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68218 | 0.68218 | 0.68218 | 0.0 | 75.79 Neigh | 0.13799 | 0.13799 | 0.13799 | 0.0 | 15.33 Comm | 0.021361 | 0.021361 | 0.021361 | 0.0 | 2.37 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.07 Other | | 0.05781 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 586355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586355 -515.01834 -515.01834 395.90572 -85.869662 20.12528 1253.4615 -515.01834 0 586400 -515.02275 -515.02275 9.1952199 7.1372055 6.5104487 13.938005 -515.02275 0 586500 -515.02301 -515.02301 -22.852198 -36.80562 2.741404 -34.492377 -515.02301 0 586600 -515.02302 -515.02302 3.2252179 2.610048 0.11865574 6.9469499 -515.02302 0 586700 -515.02302 -515.02302 0.15374681 0.18421489 0.23194109 0.045084441 -515.02302 0 586800 -515.02302 -515.02302 0.43968537 0.32003803 0.28877705 0.71024104 -515.02302 0 586900 -515.02302 -515.02302 0.13553428 0.16609968 0.41296364 -0.17246048 -515.02302 0 587000 -515.02302 -515.02302 0.073199 0.15614915 0.075415386 -0.011967533 -515.02302 0 587084 -515.02302 -515.02302 0.00035249063 -0.005564781 -0.0044106422 0.011032895 -515.02302 0 Loop time of 1.46557 on 1 procs for 729 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.01834166 -515.023015798 -515.023015798 Force two-norm initial, final = 1.04851 1.16247e-05 Force max component initial, final = 0.993778 8.74682e-06 Final line search alpha, max atom move = 1 8.74682e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2438 | 1.2438 | 1.2438 | 0.0 | 84.87 Neigh | 0.065694 | 0.065694 | 0.065694 | 0.0 | 4.48 Comm | 0.02363 | 0.02363 | 0.02363 | 0.0 | 1.61 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.05 Other | | 0.1316 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 587084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587084 -514.96102 -514.96102 340.75511 -33.460273 29.992109 1025.7335 -514.96102 0 587100 -514.96369 -514.96369 -25.386324 -42.500455 -37.720186 4.0616694 -514.96369 0 587200 -514.96418 -514.96418 4.9771729 8.6303581 2.4312911 3.8698694 -514.96418 0 587300 -514.96418 -514.96418 -3.4717664 -1.4576318 -4.0549096 -4.9027578 -514.96418 0 587400 -514.96418 -514.96418 -0.056370242 -0.32099324 -0.35531237 0.50719488 -514.96418 0 587500 -514.96418 -514.96418 -0.15951497 -0.055578345 -0.026961486 -0.39600509 -514.96418 0 587600 -514.96418 -514.96418 -0.010775469 -0.025427928 -0.024766528 0.017868049 -514.96418 0 587700 -514.96418 -514.96418 -0.00028852138 0.00034256949 -1.2292796e-05 -0.0011958408 -514.96418 0 587717 -514.96418 -514.96418 5.9632431e-05 -6.8208825e-06 0.00013098367 5.4734503e-05 -514.96418 0 Loop time of 1.08096 on 1 procs for 633 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.961021268 -514.964181294 -514.964181294 Force two-norm initial, final = 0.856488 4.23834e-07 Force max component initial, final = 0.813492 1.03909e-07 Final line search alpha, max atom move = 1 1.03909e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90929 | 0.90929 | 0.90929 | 0.0 | 84.12 Neigh | 0.071142 | 0.071142 | 0.071142 | 0.0 | 6.58 Comm | 0.022174 | 0.022174 | 0.022174 | 0.0 | 2.05 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.07 Other | | 0.07745 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587717 -514.91835 -514.91835 289.83035 32.394787 38.456575 798.63969 -514.91835 0 587800 -514.92028 -514.92028 19.52443 -7.6732448 32.51569 33.730844 -514.92028 0 587900 -514.92029 -514.92029 -0.37163316 1.0286765 -1.7170138 -0.42656212 -514.92029 0 588000 -514.92029 -514.92029 -1.5020306 -2.6035337 -1.0559565 -0.84660151 -514.92029 0 588100 -514.92029 -514.92029 -0.63402432 -0.58103468 -0.91992178 -0.4011165 -514.92029 0 588200 -514.92029 -514.92029 0.018297429 0.007537106 0.0099199127 0.037435267 -514.92029 0 588300 -514.92029 -514.92029 0.0050714239 0.0012043598 0.0011633564 0.012846556 -514.92029 0 588382 -514.92029 -514.92029 0.00097880624 0.00056151196 0.00035883553 0.0020160712 -514.92029 0 Loop time of 0.753257 on 1 procs for 665 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.918352438 -514.920294454 -514.920294454 Force two-norm initial, final = 0.667241 1.69448e-06 Force max component initial, final = 0.633566 1.59938e-06 Final line search alpha, max atom move = 1 1.59938e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62768 | 0.62768 | 0.62768 | 0.0 | 83.33 Neigh | 0.033532 | 0.033532 | 0.033532 | 0.0 | 4.45 Comm | 0.022284 | 0.022284 | 0.022284 | 0.0 | 2.96 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.10 Other | | 0.06889 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588382 -514.89059 -514.89059 246.10712 112.93335 46.943209 578.44481 -514.89059 0 588400 -514.89152 -514.89152 -26.745342 25.757785 -63.279091 -42.714722 -514.89152 0 588500 -514.89163 -514.89163 0.13911215 0.28941457 0.20879675 -0.080874887 -514.89163 0 588600 -514.89163 -514.89163 0.38484686 0.088759739 0.64017619 0.42560466 -514.89163 0 588700 -514.89163 -514.89163 0.21631254 0.016945451 0.3383651 0.29362708 -514.89163 0 588800 -514.89163 -514.89163 0.0052363016 0.0067800862 0.0036186483 0.0053101703 -514.89163 0 588804 -514.89163 -514.89163 0.010414834 -0.034376213 0.031898756 0.033721961 -514.89163 0 Loop time of 0.606103 on 1 procs for 422 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.890592938 -514.891629228 -514.891629228 Force two-norm initial, final = 0.491837 4.73519e-05 Force max component initial, final = 0.458993 2.72818e-05 Final line search alpha, max atom move = 1 2.72818e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46537 | 0.46537 | 0.46537 | 0.0 | 76.78 Neigh | 0.043827 | 0.043827 | 0.043827 | 0.0 | 7.23 Comm | 0.029278 | 0.029278 | 0.029278 | 0.0 | 4.83 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.09 Other | | 0.06696 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 588804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588804 -514.87645 -514.87645 114.354 -11.466703 54.967242 299.56146 -514.87645 0 588900 -514.87674 -514.87674 0.1283838 -0.42045371 0.33165635 0.47394875 -514.87674 0 589000 -514.87674 -514.87674 -0.086781239 0.14968913 0.16528467 -0.57531752 -514.87674 0 589100 -514.87674 -514.87674 -0.0055090666 -0.0069389625 -0.0046388556 -0.0049493816 -514.87674 0 589200 -514.87674 -514.87674 3.6260028e-06 0.0002597878 -0.00025129729 2.3875e-06 -514.87674 0 589224 -514.87674 -514.87674 -2.5770644e-05 -2.3592681e-05 -2.4315484e-05 -2.9403768e-05 -514.87674 0 Loop time of 0.711165 on 1 procs for 420 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.876454028 -514.876737176 -514.876737176 Force two-norm initial, final = 0.253741 3.56381e-08 Force max component initial, final = 0.237748 2.33366e-08 Final line search alpha, max atom move = 1 2.33366e-08 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64566 | 0.64566 | 0.64566 | 0.0 | 90.79 Neigh | 0.011447 | 0.011447 | 0.011447 | 0.0 | 1.61 Comm | 0.012912 | 0.012912 | 0.012912 | 0.0 | 1.82 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.07 Other | | 0.04059 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589224 -514.87374 -514.87374 34.884453 12.424087 25.084625 67.144647 -514.87374 0 589300 -514.87376 -514.87376 -0.99567453 0.053997872 -1.6874773 -1.3535442 -514.87376 0 589400 -514.87376 -514.87376 -0.94715079 -1.2560626 -0.55027666 -1.0351131 -514.87376 0 589500 -514.87376 -514.87376 -0.28854836 -0.061794834 -0.56919089 -0.23465936 -514.87376 0 589600 -514.87376 -514.87376 0.43604775 0.45662394 0.87100685 -0.019487544 -514.87376 0 589700 -514.87376 -514.87376 -3.4594022e-05 0.0039981881 -0.0015247496 -0.0025772206 -514.87376 0 589711 -514.87376 -514.87376 0.0050175212 0.0058644618 0.0056440717 0.0035440299 -514.87376 0 Loop time of 0.599347 on 1 procs for 487 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.873743393 -514.873757931 -514.873757931 Force two-norm initial, final = 0.0602318 9.48293e-06 Force max component initial, final = 0.0532946 4.65491e-06 Final line search alpha, max atom move = 1 4.65491e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51958 | 0.51958 | 0.51958 | 0.0 | 86.69 Neigh | 0.0025277 | 0.0025277 | 0.0025277 | 0.0 | 0.42 Comm | 0.012526 | 0.012526 | 0.012526 | 0.0 | 2.09 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.08 Other | | 0.06416 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 589711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589711 -514.88261 -514.88261 -85.00378 13.750295 -78.656813 -190.10482 -514.88261 0 589800 -514.88272 -514.88272 2.2780493 2.2541141 1.9355695 2.6444644 -514.88272 0 589900 -514.88272 -514.88272 0.42692331 0.62508344 0.29073332 0.36495317 -514.88272 0 590000 -514.88272 -514.88272 0.0092021018 0.0098404008 0.0066485586 0.011117346 -514.88272 0 590078 -514.88272 -514.88272 -2.586963e-05 -0.00062219893 -0.00024878407 0.00079337412 -514.88272 0 Loop time of 0.754459 on 1 procs for 367 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.882605628 -514.882722914 -514.882722914 Force two-norm initial, final = 0.170617 1.91876e-06 Force max component initial, final = 0.150896 6.29732e-07 Final line search alpha, max atom move = 1 6.29732e-07 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67248 | 0.67248 | 0.67248 | 0.0 | 89.13 Neigh | 0.0060298 | 0.0060298 | 0.0060298 | 0.0 | 0.80 Comm | 0.042651 | 0.042651 | 0.042651 | 0.0 | 5.65 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.05 Other | | 0.03281 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 590078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590078 -514.90355 -514.90355 -178.69009 -40.656078 -71.089031 -424.32517 -514.90355 0 590100 -514.90409 -514.90409 -20.239344 -67.139577 41.446548 -35.025002 -514.90409 0 590200 -514.90415 -514.90415 -4.9565312 -20.468342 13.589323 -7.9905746 -514.90415 0 590300 -514.90415 -514.90415 2.5986245 2.2634741 4.6234479 0.90895134 -514.90415 0 590400 -514.90415 -514.90415 0.13243084 0.38175735 -0.40307938 0.41861455 -514.90415 0 590500 -514.90415 -514.90415 -0.42145532 -0.62146595 -0.41663998 -0.22626002 -514.90415 0 590600 -514.90415 -514.90415 -0.00083757493 -0.00082607154 0.0034056217 -0.0050922749 -514.90415 0 590700 -514.90415 -514.90415 0.00013517704 0.00016884168 4.245184e-05 0.00019423759 -514.90415 0 590800 -514.90415 -514.90415 1.8398929e-06 1.7908263e-06 1.726174e-06 2.0026786e-06 -514.90415 0 590882 -514.90415 -514.90415 -2.4012648e-08 -6.9469204e-08 -7.0225466e-08 6.7656727e-08 -514.90415 0 Loop time of 1.31818 on 1 procs for 804 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.9035536 -514.904148769 -514.904148769 Force two-norm initial, final = 0.359711 1.05218e-10 Force max component initial, final = 0.336785 5.57303e-11 Final line search alpha, max atom move = 1 5.57303e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1005 | 1.1005 | 1.1005 | 0.0 | 83.49 Neigh | 0.085927 | 0.085927 | 0.085927 | 0.0 | 6.52 Comm | 0.024007 | 0.024007 | 0.024007 | 0.0 | 1.82 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.06 Other | | 0.1067 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 98 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590882 -514.93923 -514.93923 -255.94184 -59.006672 -62.865542 -645.95331 -514.93923 0 590900 -514.94045 -514.94045 11.522922 -38.274313 82.655923 -9.8128429 -514.94045 0 591000 -514.94062 -514.94062 0.26845192 -3.3757521 6.0436234 -1.8625155 -514.94062 0 591100 -514.94063 -514.94063 -0.7044995 -1.0270445 0.14699972 -1.2334537 -514.94063 0 591200 -514.94063 -514.94063 0.46092634 0.6303443 0.048689221 0.7037455 -514.94063 0 591300 -514.94063 -514.94063 0.12538927 0.03864064 0.35225824 -0.01473106 -514.94063 0 591400 -514.94063 -514.94063 0.016558343 0.069073539 0.0054930871 -0.024891596 -514.94063 0 591429 -514.94063 -514.94063 -0.044502584 -0.023645245 -0.064353345 -0.045509161 -514.94063 0 Loop time of 0.71456 on 1 procs for 547 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.939228201 -514.940628429 -514.940628429 Force two-norm initial, final = 0.543224 6.60734e-05 Force max component initial, final = 0.512613 5.10588e-05 Final line search alpha, max atom move = 1 5.10588e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59105 | 0.59105 | 0.59105 | 0.0 | 82.71 Neigh | 0.037289 | 0.037289 | 0.037289 | 0.0 | 5.22 Comm | 0.016403 | 0.016403 | 0.016403 | 0.0 | 2.30 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.07 Other | | 0.0692 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591429 -514.9899 -514.9899 -292.49223 11.161 -54.46024 -834.17746 -514.9899 0 591500 -514.99224 -514.99224 42.192504 20.657574 35.380956 70.538982 -514.99224 0 591600 -514.99228 -514.99228 -0.36939154 0.99967884 -0.46094312 -1.6469103 -514.99228 0 591700 -514.99228 -514.99228 -0.37431995 -1.759696 1.2751214 -0.63838525 -514.99228 0 591800 -514.99228 -514.99228 -0.085033934 -0.44664668 0.10380358 0.087741301 -514.99228 0 591894 -514.99228 -514.99228 -0.10489706 -0.049560536 -0.12678762 -0.13834304 -514.99228 0 Loop time of 0.575503 on 1 procs for 465 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.989900277 -514.992279086 -514.992279086 Force two-norm initial, final = 0.697865 0.000158791 Force max component initial, final = 0.661839 0.000109762 Final line search alpha, max atom move = 1 0.000109762 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4447 | 0.4447 | 0.4447 | 0.0 | 77.27 Neigh | 0.038297 | 0.038297 | 0.038297 | 0.0 | 6.65 Comm | 0.03362 | 0.03362 | 0.03362 | 0.0 | 5.84 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.09 Other | | 0.05831 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591894 -515.05525 -515.05525 -331.91225 67.467548 -45.601102 -1017.6032 -515.05525 0 591900 -515.05769 -515.05769 -37.170334 -44.814872 -86.662892 19.966763 -515.05769 0 592000 -515.05884 -515.05884 -2.8063626 -16.288408 -0.20829848 8.0776187 -515.05884 0 592100 -515.05886 -515.05886 -0.79679621 -3.9350642 4.9307814 -3.3861059 -515.05886 0 592200 -515.05886 -515.05886 0.07676312 -0.023431057 -0.047330337 0.30105075 -515.05886 0 592292 -515.05886 -515.05886 -0.071758938 -0.041284565 -0.081904811 -0.092087438 -515.05886 0 Loop time of 0.845435 on 1 procs for 398 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.055250309 -515.058861919 -515.058861919 Force two-norm initial, final = 0.852668 0.000123373 Force max component initial, final = 0.807161 7.30456e-05 Final line search alpha, max atom move = 1 7.30456e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73819 | 0.73819 | 0.73819 | 0.0 | 87.31 Neigh | 0.04407 | 0.04407 | 0.04407 | 0.0 | 5.21 Comm | 0.012823 | 0.012823 | 0.012823 | 0.0 | 1.52 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.05 Other | | 0.04985 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 592292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592292 -515.13497 -515.13497 -380.22987 106.33504 -35.328816 -1211.6958 -515.13497 0 592300 -515.13851 -515.13851 -114.86175 -222.93352 238.34762 -359.99935 -515.13851 0 592400 -515.14 -515.14 -28.706656 -66.383484 6.5821446 -26.318629 -515.14 0 592500 -515.14003 -515.14003 2.7361204 3.9323887 0.28099518 3.9949774 -515.14003 0 592600 -515.14003 -515.14003 -0.34069648 1.4827474 -2.2125378 -0.29229901 -515.14003 0 592700 -515.14003 -515.14003 -0.40420777 -1.583572 -0.029316615 0.40026528 -515.14003 0 592800 -515.14003 -515.14003 -0.15444344 -0.067544007 -0.29111671 -0.10466959 -515.14003 0 592900 -515.14003 -515.14003 -0.049095311 -0.089429443 -0.0067421663 -0.051114323 -515.14003 0 593000 -515.14003 -515.14003 -0.00011089214 -0.010856165 0.012802163 -0.0022786742 -515.14003 0 593030 -515.14003 -515.14003 -0.00085496161 -0.0023623367 0.00064834634 -0.0008508945 -515.14003 0 Loop time of 1.53849 on 1 procs for 738 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.134966086 -515.14002937 -515.14002937 Force two-norm initial, final = 1.01572 3.3456e-06 Force max component initial, final = 0.960826 1.87245e-06 Final line search alpha, max atom move = 1 1.87245e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3407 | 1.3407 | 1.3407 | 0.0 | 87.14 Neigh | 0.097058 | 0.097058 | 0.097058 | 0.0 | 6.31 Comm | 0.024069 | 0.024069 | 0.024069 | 0.0 | 1.56 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.05 Other | | 0.07571 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593030 -515.22823 -515.22823 -467.44745 110.86074 -43.278699 -1469.9244 -515.22823 0 593100 -515.23504 -515.23504 -15.262126 -36.678787 -7.5031168 -1.6044744 -515.23504 0 593200 -515.23519 -515.23519 -7.5689633 -12.220513 -13.560982 3.0746048 -515.23519 0 593300 -515.2352 -515.2352 -1.4561367 -2.4138369 0.060121217 -2.0146944 -515.2352 0 593400 -515.2352 -515.2352 -0.38748595 -0.60685882 -0.10772371 -0.44787531 -515.2352 0 593500 -515.2352 -515.2352 -0.31932643 -0.54916825 -0.66545465 0.2566436 -515.2352 0 593600 -515.2352 -515.2352 -0.012321382 -0.0081430424 0.001086439 -0.029907544 -515.2352 0 593700 -515.2352 -515.2352 -0.0091277951 -0.0057619286 -0.020031209 -0.0015902476 -515.2352 0 593800 -515.2352 -515.2352 7.6154081e-05 -0.00020377417 -4.9428012e-05 0.00048166443 -515.2352 0 593900 -515.2352 -515.2352 1.6820658e-07 3.3233065e-07 3.391884e-07 -1.6689931e-07 -515.2352 0 593927 -515.2352 -515.2352 -1.0528824e-07 -9.904178e-08 -1.2640801e-07 -9.0414932e-08 -515.2352 0 Loop time of 0.986873 on 1 procs for 897 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 = -515.228227808 -515.235202092 -515.235202092 Force two-norm initial, final = 1.22633 1.69551e-10 Force max component initial, final = 1.16519 1.00168e-10 Final line search alpha, max atom move = 1 1.00168e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82538 | 0.82538 | 0.82538 | 0.0 | 83.64 Neigh | 0.048561 | 0.048561 | 0.048561 | 0.0 | 4.92 Comm | 0.028255 | 0.028255 | 0.028255 | 0.0 | 2.86 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.10 Other | | 0.0835 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 593927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593927 -515.33444 -515.33444 -553.99582 98.349601 -61.749625 -1698.5874 -515.33444 0 594000 -515.34341 -515.34341 19.616072 -67.148995 -8.6098686 134.60708 -515.34341 0 594100 -515.34354 -515.34354 1.0652324 0.078263195 3.6126256 -0.49519164 -515.34354 0 594200 -515.34354 -515.34354 -1.3408022 -1.7892661 -0.13907971 -2.0940608 -515.34354 0 594300 -515.34354 -515.34354 -1.1640008 -1.8642383 -0.80534236 -0.82242173 -515.34354 0 594400 -515.34354 -515.34354 -0.50407901 0.055164351 -0.35621054 -1.2111908 -515.34354 0 594500 -515.34354 -515.34354 -0.094330512 -0.011773712 -0.1505136 -0.12070423 -515.34354 0 594600 -515.34354 -515.34354 -0.016986844 0.0028512621 0.0050605774 -0.058872373 -515.34354 0 594700 -515.34354 -515.34354 -0.00022244241 0.00042936417 0.00027753012 -0.0013742215 -515.34354 0 594800 -515.34354 -515.34354 9.6861355e-08 4.3132663e-07 -3.379523e-08 -1.0694734e-07 -515.34354 0 594900 -515.34354 -515.34354 -1.5135488e-09 -1.4241211e-08 2.7769541e-09 6.9236107e-09 -515.34354 0 594934 -515.34354 -515.34354 -5.5185815e-09 -4.694994e-09 -6.5848591e-09 -5.2758912e-09 -515.34354 0 Loop time of 1.55323 on 1 procs for 1007 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.334443337 -515.343542152 -515.343542152 Force two-norm initial, final = 1.41279 8.88025e-12 Force max component initial, final = 1.34593 5.21574e-12 Final line search alpha, max atom move = 1 5.21574e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3192 | 1.3192 | 1.3192 | 0.0 | 84.93 Neigh | 0.094463 | 0.094463 | 0.094463 | 0.0 | 6.08 Comm | 0.032267 | 0.032267 | 0.032267 | 0.0 | 2.08 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.07 Other | | 0.106 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594934 -515.45278 -515.45278 -704.89203 -23.605825 -57.540976 -2033.5293 -515.45278 0 595000 -515.46485 -515.46485 -209.70466 -116.29466 -211.33991 -301.47942 -515.46485 0 595100 -515.46539 -515.46539 -0.89302687 -3.1989146 -3.3112127 3.8310467 -515.46539 0 595200 -515.46539 -515.46539 -0.4620008 -0.042155083 -1.5097858 0.16593844 -515.46539 0 595300 -515.46539 -515.46539 -0.73443283 -0.47268091 -1.0799931 -0.65062445 -515.46539 0 595400 -515.46539 -515.46539 0.010796074 0.0082357174 0.036995084 -0.01284258 -515.46539 0 595491 -515.46539 -515.46539 -0.00092731637 -0.0015859075 0.00041624597 -0.0016122875 -515.46539 0 Loop time of 0.808139 on 1 procs for 557 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.452784913 -515.465394382 -515.465394382 Force two-norm initial, final = 1.67914 1.85135e-06 Force max component initial, final = 1.61062 1.27711e-06 Final line search alpha, max atom move = 1 1.27711e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61434 | 0.61434 | 0.61434 | 0.0 | 76.02 Neigh | 0.095916 | 0.095916 | 0.095916 | 0.0 | 11.87 Comm | 0.031399 | 0.031399 | 0.031399 | 0.0 | 3.89 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.01 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.07 Other | | 0.06583 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 97 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 : 595491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595491 -515.5869 -515.5869 -720.93852 -56.103141 -24.710086 -2082.0023 -515.5869 0 595500 -515.59729 -515.59729 232.03007 623.98109 -354.06204 426.17115 -515.59729 0 595600 -515.60028 -515.60028 -16.361194 -20.174521 -9.7181438 -19.190917 -515.60028 0 595700 -515.6003 -515.6003 1.1226437 0.62195836 2.0930725 0.65290025 -515.6003 0 595800 -515.60031 -515.60031 5.1652614 3.6181219 6.8801896 4.9974726 -515.60031 0 595900 -515.60031 -515.60031 -0.0067246362 0.035186578 -0.068548861 0.013188374 -515.60031 0 596000 -515.60031 -515.60031 -7.2354896e-05 -0.00011203601 -0.00010273049 -2.2981936e-06 -515.60031 0 596100 -515.60031 -515.60031 -1.0444091e-07 -6.0655479e-06 -2.481772e-06 8.2339971e-06 -515.60031 0 596200 -515.60031 -515.60031 8.1002433e-10 -2.1924347e-09 5.0995867e-09 -4.7707899e-10 -515.60031 0 596213 -515.60031 -515.60031 7.0188711e-09 4.5685743e-09 7.527331e-09 8.9607081e-09 -515.60031 0 Loop time of 1.47398 on 1 procs for 722 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.586897156 -515.600305356 -515.600305356 Force two-norm initial, final = 1.72255 1.97405e-11 Force max component initial, final = 1.64807 7.09403e-12 Final line search alpha, max atom move = 1 7.09403e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2448 | 1.2448 | 1.2448 | 0.0 | 84.45 Neigh | 0.095095 | 0.095095 | 0.095095 | 0.0 | 6.45 Comm | 0.034961 | 0.034961 | 0.034961 | 0.0 | 2.37 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.05 Other | | 0.09822 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 596213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596213 -515.72674 -515.72674 -694.86196 -91.128449 29.798751 -2023.2562 -515.72674 0 596300 -515.73947 -515.73947 -116.16044 -81.675682 -202.46364 -64.342 -515.73947 0 596400 -515.73965 -515.73965 0.28170043 -0.31213902 3.1292263 -1.971986 -515.73965 0 596500 -515.73966 -515.73966 -0.36777141 -1.1291292 -0.051327955 0.077142928 -515.73966 0 596600 -515.73966 -515.73966 -0.059804229 -0.23775386 0.12965198 -0.07131081 -515.73966 0 596700 -515.73966 -515.73966 -4.5210419e-06 -0.0007776533 0.00033439219 0.00042969798 -515.73966 0 596800 -515.73966 -515.73966 8.5081844e-08 -5.6342009e-08 -6.640687e-08 3.7799441e-07 -515.73966 0 596884 -515.73966 -515.73966 1.5639994e-09 -5.2597584e-11 -1.0687483e-08 1.5432079e-08 -515.73966 0 Loop time of 1.45762 on 1 procs for 671 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.72673829 -515.739660008 -515.739660008 Force two-norm initial, final = 1.67826 1.58299e-11 Force max component initial, final = 1.60068 1.22108e-11 Final line search alpha, max atom move = 1 1.22108e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1122 | 1.1122 | 1.1122 | 0.0 | 76.30 Neigh | 0.1456 | 0.1456 | 0.1456 | 0.0 | 9.99 Comm | 0.061234 | 0.061234 | 0.061234 | 0.0 | 4.20 Output | 0.024076 | 0.024076 | 0.024076 | 0.0 | 1.65 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.05 Other | | 0.1138 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 117 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596884 -515.86266 -515.86266 -670.98168 -208.96305 65.979245 -1869.9612 -515.86266 0 596900 -515.87236 -515.87236 -32.0399 -51.502513 -70.091352 25.474164 -515.87236 0 597000 -515.87377 -515.87377 6.9026494 28.843143 2.8110084 -10.946204 -515.87377 0 597100 -515.8738 -515.8738 -0.71968936 -0.88355683 -0.4539221 -0.82158916 -515.8738 0 597200 -515.8738 -515.8738 -0.28884284 -0.3482794 -0.094313345 -0.42393578 -515.8738 0 597300 -515.8738 -515.8738 -0.097879116 -0.076843113 -0.13486232 -0.081931912 -515.8738 0 597400 -515.8738 -515.8738 -0.001452874 -0.016187988 -0.018889496 0.030718862 -515.8738 0 597500 -515.8738 -515.8738 0.00015280021 -0.0001141085 0.00020863992 0.00036386921 -515.8738 0 597521 -515.8738 -515.8738 -4.6413584e-05 -9.6654028e-05 0.00033952511 -0.00038211184 -515.8738 0 Loop time of 1.11279 on 1 procs for 637 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.862660379 -515.873800121 -515.873800121 Force two-norm initial, final = 1.56189 4.13202e-07 Force max component initial, final = 1.47865 3.02194e-07 Final line search alpha, max atom move = 1 3.02194e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88853 | 0.88853 | 0.88853 | 0.0 | 79.85 Neigh | 0.11597 | 0.11597 | 0.11597 | 0.0 | 10.42 Comm | 0.020955 | 0.020955 | 0.020955 | 0.0 | 1.88 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.07 Other | | 0.08646 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597521 -515.98158 -515.98158 -550.76273 -272.78914 169.92621 -1549.4253 -515.98158 0 597600 -515.98908 -515.98908 -81.497553 -71.738756 -105.24688 -67.507024 -515.98908 0 597700 -515.98925 -515.98925 -2.22258 -7.2555515 -11.107454 11.695265 -515.98925 0 597800 -515.98925 -515.98925 0.24221821 0.41193546 0.20095507 0.11376411 -515.98925 0 597900 -515.98925 -515.98925 0.00069660263 -0.038598288 -0.019849784 0.060537879 -515.98925 0 598000 -515.98925 -515.98925 -0.012993522 -0.024326491 -0.0061246331 -0.0085294408 -515.98925 0 598100 -515.98925 -515.98925 2.4016965e-06 -6.3998869e-06 3.588255e-06 1.0016721e-05 -515.98925 0 598122 -515.98925 -515.98925 1.3167346e-05 7.0025777e-06 1.4495078e-05 1.8004383e-05 -515.98925 0 Loop time of 1.10024 on 1 procs for 601 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.981581984 -515.98925188 -515.98925188 Force two-norm initial, final = 1.31281 2.34365e-08 Force max component initial, final = 1.22462 1.42323e-08 Final line search alpha, max atom move = 1 1.42323e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89073 | 0.89073 | 0.89073 | 0.0 | 80.96 Neigh | 0.065338 | 0.065338 | 0.065338 | 0.0 | 5.94 Comm | 0.033868 | 0.033868 | 0.033868 | 0.0 | 3.08 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.06 Other | | 0.1095 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 598122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598122 -516.06911 -516.06911 -394.19651 -357.31096 278.2664 -1103.545 -516.06911 0 598200 -516.07293 -516.07293 -45.78947 33.144701 -30.296085 -140.21703 -516.07293 0 598300 -516.073 -516.073 1.1044446 -1.2854358 3.129414 1.4693556 -516.073 0 598400 -516.073 -516.073 -0.71393074 -0.46063214 -2.6669174 0.98575734 -516.073 0 598500 -516.073 -516.073 0.29962528 -0.079116539 0.47143957 0.5065528 -516.073 0 598600 -516.073 -516.073 0.17058084 0.22431145 0.086217819 0.20121326 -516.073 0 598700 -516.073 -516.073 -0.044179257 0.19706177 -0.16130683 -0.16829271 -516.073 0 598800 -516.073 -516.073 0.015027613 -0.011750849 0.044555416 0.012278272 -516.073 0 598809 -516.073 -516.073 0.036649563 -0.028587357 0.083359168 0.05517688 -516.073 0 Loop time of 1.30965 on 1 procs for 687 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.069110207 -516.072999047 -516.072999047 Force two-norm initial, final = 0.985563 8.36671e-05 Force max component initial, final = 0.871901 6.58342e-05 Final line search alpha, max atom move = 1 6.58342e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1177 | 1.1177 | 1.1177 | 0.0 | 85.34 Neigh | 0.084475 | 0.084475 | 0.084475 | 0.0 | 6.45 Comm | 0.024583 | 0.024583 | 0.024583 | 0.0 | 1.88 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.06 Other | | 0.08198 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 598809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598809 -516.11593 -516.11593 -213.27861 -437.81799 377.72307 -579.74092 -516.11593 0 598900 -516.11703 -516.11703 -27.973598 -18.966613 -31.549772 -33.40441 -516.11703 0 599000 -516.11704 -516.11704 -0.72951881 -0.3348201 -1.3575972 -0.49613913 -516.11704 0 599100 -516.11704 -516.11704 -0.41391693 -0.03201579 -0.50088394 -0.70885107 -516.11704 0 599200 -516.11704 -516.11704 0.026882003 0.47666182 0.092966444 -0.48898226 -516.11704 0 599300 -516.11704 -516.11704 0.0014853546 -0.0042758319 -0.0036725505 0.012404446 -516.11704 0 599361 -516.11704 -516.11704 0.0023196592 0.0032974404 0.0025711554 0.0010903819 -516.11704 0 Loop time of 0.773246 on 1 procs for 552 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.115934003 -516.117039524 -516.117039524 Force two-norm initial, final = 0.664482 3.42315e-06 Force max component initial, final = 0.457937 2.60474e-06 Final line search alpha, max atom move = 1 2.60474e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6614 | 0.6614 | 0.6614 | 0.0 | 85.54 Neigh | 0.026361 | 0.026361 | 0.026361 | 0.0 | 3.41 Comm | 0.018119 | 0.018119 | 0.018119 | 0.0 | 2.34 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.08 Other | | 0.06662 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19575 ave 19575 max 19575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19575 Ave neighs/atom = 168.75 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 : 599361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599361 -516.12094 -516.12094 -30.986714 -489.04116 451.80112 -55.720099 -516.12094 0 599400 -516.12104 -516.12104 -5.5069682 2.2982533 -12.336428 -6.4827303 -516.12104 0 599500 -516.12104 -516.12104 0.29896587 0.092172576 -0.45308818 1.2578132 -516.12104 0 599600 -516.12104 -516.12104 -0.1950432 -0.33806975 -0.059045081 -0.18801477 -516.12104 0 599700 -516.12104 -516.12104 0.051506736 0.066430689 0.086200633 0.0018888864 -516.12104 0 599800 -516.12104 -516.12104 -0.0035146752 -0.0047725324 -0.00096624165 -0.0048052516 -516.12104 0 599858 -516.12104 -516.12104 -0.00031407019 -0.00027165109 -0.0004726447 -0.00019791477 -516.12104 0 Loop time of 0.596664 on 1 procs for 497 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.12094437 -516.121040477 -516.121040477 Force two-norm initial, final = 0.527859 9.46225e-07 Force max component initial, final = 0.386245 3.73201e-07 Final line search alpha, max atom move = 1 3.73201e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51623 | 0.51623 | 0.51623 | 0.0 | 86.52 Neigh | 0.005523 | 0.005523 | 0.005523 | 0.0 | 0.93 Comm | 0.014587 | 0.014587 | 0.014587 | 0.0 | 2.44 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.10 Other | | 0.05962 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 599858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599858 -516.09138 -516.09138 127.66419 -494.49942 488.9487 388.54328 -516.09138 0 599900 -516.09191 -516.09191 -11.290381 -45.810915 -6.017977 17.957748 -516.09191 0 600000 -516.09193 -516.09193 -1.3762619 -1.3985861 -1.2276899 -1.5025096 -516.09193 0 600100 -516.09193 -516.09193 -0.053478127 -0.055751045 -0.10860832 0.0039249853 -516.09193 0 600200 -516.09193 -516.09193 0.0052135719 0.00080275479 0.005014453 0.009823508 -516.09193 0 600300 -516.09193 -516.09193 -4.7054763e-05 2.9423421e-05 -7.4874382e-05 -9.5713326e-05 -516.09193 0 600362 -516.09193 -516.09193 -3.6276789e-08 -6.4488866e-07 -1.4126993e-06 1.9487576e-06 -516.09193 0 Loop time of 0.689072 on 1 procs for 504 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.091376721 -516.091931429 -516.091931429 Force two-norm initial, final = 0.637748 2.04814e-09 Force max component initial, final = 0.390549 1.53903e-09 Final line search alpha, max atom move = 1 1.53903e-09 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58762 | 0.58762 | 0.58762 | 0.0 | 85.28 Neigh | 0.018056 | 0.018056 | 0.018056 | 0.0 | 2.62 Comm | 0.015555 | 0.015555 | 0.015555 | 0.0 | 2.26 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.08 Other | | 0.06721 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600362 -516.03932 -516.03932 245.87587 -450.35406 486.96657 701.01511 -516.03932 0 600400 -516.04076 -516.04076 -15.596799 -28.546542 -9.2989729 -8.9448807 -516.04076 0 600500 -516.04085 -516.04085 -0.75825209 -2.6661945 1.4688248 -1.0773866 -516.04085 0 600600 -516.04085 -516.04085 0.94411337 0.82727482 1.6149419 0.39012339 -516.04085 0 600700 -516.04085 -516.04085 0.60502205 0.67996692 0.70497686 0.43012238 -516.04085 0 600800 -516.04085 -516.04085 -0.043899921 -0.045360796 -0.062904114 -0.023434852 -516.04085 0 600848 -516.04085 -516.04085 0.030344675 0.065891375 0.0090606376 0.016082014 -516.04085 0 Loop time of 1.05303 on 1 procs for 486 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.039319689 -516.040850915 -516.040850915 Force two-norm initial, final = 0.784616 5.442e-05 Force max component initial, final = 0.553693 5.20641e-05 Final line search alpha, max atom move = 1 5.20641e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9038 | 0.9038 | 0.9038 | 0.0 | 85.83 Neigh | 0.042862 | 0.042862 | 0.042862 | 0.0 | 4.07 Comm | 0.016353 | 0.016353 | 0.016353 | 0.0 | 1.55 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.06 Other | | 0.08932 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 600848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600848 -515.9774 -515.9774 319.7119 -362.56465 452.59 869.11035 -515.9774 0 600900 -515.97956 -515.97956 8.9815973 9.0379609 3.0582534 14.848578 -515.97956 0 601000 -515.97963 -515.97963 -1.8198077 -5.9966773 1.1063284 -0.56907433 -515.97963 0 601100 -515.97963 -515.97963 1.8874762 0.34079999 3.102454 2.2191746 -515.97963 0 601200 -515.97963 -515.97963 -0.62131603 -3.7474552 0.77151757 1.1119895 -515.97963 0 601300 -515.97963 -515.97963 -0.16802148 -0.3910189 -0.017834974 -0.095210554 -515.97963 0 601400 -515.97963 -515.97963 -0.04395058 0.092957637 -0.13567153 -0.089137846 -515.97963 0 601500 -515.97963 -515.97963 -0.018251796 -0.0005863714 0.0057528739 -0.05992189 -515.97963 0 601600 -515.97963 -515.97963 -0.011559455 -0.017444807 -0.0078897054 -0.0093438516 -515.97963 0 601646 -515.97963 -515.97963 -1.9438025e-06 -5.3077019e-06 -1.8989343e-06 1.3752287e-06 -515.97963 0 Loop time of 1.86964 on 1 procs for 798 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.977399615 -515.979630932 -515.979630932 Force two-norm initial, final = 0.856083 8.81452e-08 Force max component initial, final = 0.686559 1.76475e-08 Final line search alpha, max atom move = 1 1.76475e-08 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5373 | 1.5373 | 1.5373 | 0.0 | 82.23 Neigh | 0.056429 | 0.056429 | 0.056429 | 0.0 | 3.02 Comm | 0.058662 | 0.058662 | 0.058662 | 0.0 | 3.14 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.05 Other | | 0.216 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601646 -515.91615 -515.91615 355.45933 -240.28439 396.42285 910.23953 -515.91615 0 601700 -515.91844 -515.91844 -5.095945 -2.5762389 -3.5416226 -9.1699735 -515.91844 0 601800 -515.91852 -515.91852 -0.39892111 -0.58948187 -0.69043004 0.08314859 -515.91852 0 601900 -515.91852 -515.91852 -0.15677147 -0.15369814 0.16872964 -0.48534589 -515.91852 0 602000 -515.91852 -515.91852 -0.0032947216 -0.0023347171 -0.0029296118 -0.0046198358 -515.91852 0 602071 -515.91852 -515.91852 -1.0328059e-05 0.00058019127 -0.00063282343 2.1647975e-05 -515.91852 0 Loop time of 1.01865 on 1 procs for 425 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.916151304 -515.918517263 -515.918517263 Force two-norm initial, final = 0.840208 1.69802e-06 Force max component initial, final = 0.719183 5.00067e-07 Final line search alpha, max atom move = 1 5.00067e-07 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84175 | 0.84175 | 0.84175 | 0.0 | 82.63 Neigh | 0.079593 | 0.079593 | 0.079593 | 0.0 | 7.81 Comm | 0.015594 | 0.015594 | 0.015594 | 0.0 | 1.53 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.05 Other | | 0.0811 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 602071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602071 -515.86336 -515.86336 364.96765 -90.066295 328.84076 856.1285 -515.86336 0 602100 -515.86527 -515.86527 -111.93709 -198.76074 -20.832217 -116.2183 -515.86527 0 602200 -515.8654 -515.8654 -8.1965917 -10.306444 -1.568166 -12.715165 -515.8654 0 602300 -515.8654 -515.8654 -0.09043442 0.053101792 -0.23120032 -0.093204727 -515.8654 0 602400 -515.8654 -515.8654 -0.0052088787 -0.0019937579 -0.01228855 -0.0013443288 -515.8654 0 602500 -515.8654 -515.8654 -2.208209e-05 -0.00019115555 0.00017135537 -4.6446097e-05 -515.8654 0 602600 -515.8654 -515.8654 -5.6882364e-08 1.5693744e-07 5.629088e-08 -3.8387542e-07 -515.8654 0 602619 -515.8654 -515.8654 -1.8302882e-07 -8.8972727e-08 -1.7075286e-07 -2.8936086e-07 -515.8654 0 Loop time of 0.638564 on 1 procs for 548 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.863363152 -515.865398214 -515.865398214 Force two-norm initial, final = 0.759087 2.80708e-10 Force max component initial, final = 0.676573 2.28668e-10 Final line search alpha, max atom move = 1 2.28668e-10 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53078 | 0.53078 | 0.53078 | 0.0 | 83.12 Neigh | 0.042301 | 0.042301 | 0.042301 | 0.0 | 6.62 Comm | 0.017512 | 0.017512 | 0.017512 | 0.0 | 2.74 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.09 Other | | 0.0473 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 602619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602619 -515.82398 -515.82398 308.95335 -27.129046 243.9914 709.99769 -515.82398 0 602700 -515.82532 -515.82532 -15.077938 -19.561323 -41.555965 15.883473 -515.82532 0 602800 -515.82533 -515.82533 -0.29203116 1.5631243 -0.48585972 -1.9533581 -515.82533 0 602900 -515.82533 -515.82533 1.108055 0.74557634 0.92208687 1.6565019 -515.82533 0 603000 -515.82533 -515.82533 0.0019017666 -0.18298297 0.18237075 0.0063175178 -515.82533 0 603100 -515.82533 -515.82533 0.00019845927 0.0011060356 -0.0015755821 0.0010649243 -515.82533 0 603200 -515.82533 -515.82533 -0.00030927497 -0.00012880769 -0.00080046773 1.4504949e-06 -515.82533 0 603227 -515.82533 -515.82533 9.9725257e-06 -0.00026036958 -0.00018126355 0.0004715507 -515.82533 0 Loop time of 1.09141 on 1 procs for 608 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.823984155 -515.825327591 -515.825327591 Force two-norm initial, final = 0.617772 5.44816e-07 Force max component initial, final = 0.561215 3.7273e-07 Final line search alpha, max atom move = 1 3.7273e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92541 | 0.92541 | 0.92541 | 0.0 | 84.79 Neigh | 0.038968 | 0.038968 | 0.038968 | 0.0 | 3.57 Comm | 0.033878 | 0.033878 | 0.033878 | 0.0 | 3.10 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.06 Other | | 0.09243 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603227 -515.79837 -515.79837 205.47624 -44.334728 154.29113 506.47233 -515.79837 0 603300 -515.79899 -515.79899 -0.70270708 -1.5858777 -1.4961776 0.97393404 -515.79899 0 603400 -515.799 -515.799 0.37050659 0.44437607 0.32653995 0.34060373 -515.799 0 603500 -515.799 -515.799 -0.00080974147 0.0068388346 -0.014615889 0.0053478305 -515.799 0 603600 -515.799 -515.799 0.00015186561 0.00018362538 0.00010914628 0.00016282518 -515.799 0 603700 -515.799 -515.799 1.8918275e-08 -3.4841969e-08 1.0697117e-07 -1.5374372e-08 -515.799 0 603735 -515.799 -515.799 -7.0829029e-09 -9.111695e-09 -1.1338828e-08 -7.9818573e-10 -515.799 0 Loop time of 0.577166 on 1 procs for 508 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 = -515.798368933 -515.798997724 -515.798997724 Force two-norm initial, final = 0.434721 1.76395e-11 Force max component initial, final = 0.400415 8.96559e-12 Final line search alpha, max atom move = 1 8.96559e-12 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48135 | 0.48135 | 0.48135 | 0.0 | 83.40 Neigh | 0.028307 | 0.028307 | 0.028307 | 0.0 | 4.90 Comm | 0.016696 | 0.016696 | 0.016696 | 0.0 | 2.89 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.10 Other | | 0.05014 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 603735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603735 -515.78517 -515.78517 101.34816 -57.453522 71.511535 289.98648 -515.78517 0 603800 -515.78533 -515.78533 -3.2523452 -8.7654402 0.44215958 -1.4337549 -515.78533 0 603900 -515.78534 -515.78534 1.547962 1.5745131 2.06347 1.0059031 -515.78534 0 604000 -515.78534 -515.78534 0.047709857 -0.0034412607 -0.23385091 0.38042174 -515.78534 0 604100 -515.78534 -515.78534 -0.00014772317 0.080538416 -0.090610758 0.0096291726 -515.78534 0 604151 -515.78534 -515.78534 -2.578647e-05 -0.00028811464 -0.00049037644 0.00070113167 -515.78534 0 Loop time of 0.48312 on 1 procs for 416 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.785172334 -515.785337956 -515.785337956 Force two-norm initial, final = 0.245868 7.76197e-07 Force max component initial, final = 0.229292 5.54368e-07 Final line search alpha, max atom move = 1 5.54368e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41449 | 0.41449 | 0.41449 | 0.0 | 85.79 Neigh | 0.013908 | 0.013908 | 0.013908 | 0.0 | 2.88 Comm | 0.013098 | 0.013098 | 0.013098 | 0.0 | 2.71 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.09 Other | | 0.0411 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 604151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604151 -515.78434 -515.78434 43.953065 34.241666 -1.5249661 99.142495 -515.78434 0 604200 -515.78435 -515.78435 1.4413072 -1.4300066 7.5463418 -1.7924136 -515.78435 0 604300 -515.78435 -515.78435 -0.0060909644 -0.89395453 0.0094123662 0.86626927 -515.78435 0 604400 -515.78435 -515.78435 0.16216899 -0.071375499 0.0010788712 0.55680358 -515.78435 0 604500 -515.78435 -515.78435 0.11219867 0.34612382 -0.17047092 0.16094312 -515.78435 0 604547 -515.78435 -515.78435 -0.0041740722 0.0050108906 -0.0075566925 -0.0099764148 -515.78435 0 Loop time of 0.569155 on 1 procs for 396 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.784336772 -515.784348317 -515.784348317 Force two-norm initial, final = 0.0837042 1.69553e-05 Force max component initial, final = 0.0783968 7.8888e-06 Final line search alpha, max atom move = 1 7.8888e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5118 | 0.5118 | 0.5118 | 0.0 | 89.92 Neigh | 0.0055099 | 0.0055099 | 0.0055099 | 0.0 | 0.97 Comm | 0.011975 | 0.011975 | 0.011975 | 0.0 | 2.10 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.08 Other | | 0.03931 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 604547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604547 -515.79562 -515.79562 -13.453908 115.35393 -72.273196 -83.442457 -515.79562 0 604600 -515.79573 -515.79573 3.110965 1.6892696 1.5737115 6.069914 -515.79573 0 604700 -515.79573 -515.79573 0.89401119 1.5124294 -0.32061711 1.4902213 -515.79573 0 604800 -515.79573 -515.79573 0.32033911 0.26506049 0.092461013 0.60349583 -515.79573 0 604900 -515.79573 -515.79573 -0.010227613 0.12151447 -0.13511242 -0.017084884 -515.79573 0 605000 -515.79573 -515.79573 0.0002118156 -0.0028173864 0.0032073532 0.00024548001 -515.79573 0 605047 -515.79573 -515.79573 -0.0010272691 -0.0015858362 -0.00044411547 -0.0010518555 -515.79573 0 Loop time of 0.671784 on 1 procs for 500 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.795624924 -515.795730956 -515.795730956 Force two-norm initial, final = 0.138932 1.55055e-06 Force max component initial, final = 0.0912183 1.25396e-06 Final line search alpha, max atom move = 1 1.25396e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58261 | 0.58261 | 0.58261 | 0.0 | 86.73 Neigh | 0.0099378 | 0.0099378 | 0.0099378 | 0.0 | 1.48 Comm | 0.015192 | 0.015192 | 0.015192 | 0.0 | 2.26 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.08 Other | | 0.06337 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 605047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605047 -515.81964 -515.81964 -139.01973 43.758526 -156.17043 -304.64728 -515.81964 0 605100 -515.82017 -515.82017 -3.3391466 2.7853118 -10.250216 -2.5525354 -515.82017 0 605200 -515.82018 -515.82018 -0.81232491 0.50101913 -4.9625479 2.024554 -515.82018 0 605300 -515.82018 -515.82018 0.14208581 -1.0773992 0.35946414 1.1441925 -515.82018 0 605400 -515.82018 -515.82018 -0.0065998981 0.55575651 -0.97272508 0.39716888 -515.82018 0 605444 -515.82018 -515.82018 -0.0089198272 -0.0060057095 -0.00745386 -0.013299912 -515.82018 0 Loop time of 0.644677 on 1 procs for 397 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.819644654 -515.820181951 -515.820181951 Force two-norm initial, final = 0.296792 2.07441e-05 Force max component initial, final = 0.240902 1.0517e-05 Final line search alpha, max atom move = 1 1.0517e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55445 | 0.55445 | 0.55445 | 0.0 | 86.00 Neigh | 0.022809 | 0.022809 | 0.022809 | 0.0 | 3.54 Comm | 0.012305 | 0.012305 | 0.012305 | 0.0 | 1.91 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.07 Other | | 0.05458 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 605444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605444 -515.8569 -515.8569 -229.96915 29.996732 -241.8085 -478.09568 -515.8569 0 605500 -515.85802 -515.85802 6.6125441 -14.505125 2.693824 31.648933 -515.85802 0 605600 -515.85805 -515.85805 7.344843 16.406064 -2.8076696 8.4361348 -515.85805 0 605700 -515.85805 -515.85805 0.058994218 -0.22954206 1.2752268 -0.86870211 -515.85805 0 605800 -515.85805 -515.85805 0.25977076 1.1230078 -1.4840608 1.1403652 -515.85805 0 605900 -515.85805 -515.85805 0.049934108 0.042289057 0.060846695 0.046666574 -515.85805 0 605996 -515.85805 -515.85805 1.1141337e-05 2.8790921e-05 8.3505606e-05 -7.8872517e-05 -515.85805 0 Loop time of 0.749488 on 1 procs for 552 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.856903575 -515.858050812 -515.858050812 Force two-norm initial, final = 0.455016 1.21586e-07 Force max component initial, final = 0.378018 6.60163e-08 Final line search alpha, max atom move = 1 6.60163e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59185 | 0.59185 | 0.59185 | 0.0 | 78.97 Neigh | 0.063502 | 0.063502 | 0.063502 | 0.0 | 8.47 Comm | 0.022916 | 0.022916 | 0.022916 | 0.0 | 3.06 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.01 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.08 Other | | 0.07051 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605996 -515.90545 -515.90545 -220.90441 166.18114 -296.81195 -532.08243 -515.90545 0 606000 -515.90628 -515.90628 -662.59525 -565.54214 -319.10519 -1103.1384 -515.90628 0 606100 -515.90693 -515.90693 22.194537 32.71461 -8.0380073 41.907007 -515.90693 0 606200 -515.90694 -515.90694 0.34811635 1.3248189 0.40291166 -0.68338148 -515.90694 0 606300 -515.90694 -515.90694 -0.87010798 -0.66316346 -0.1234485 -1.823712 -515.90694 0 606373 -515.90694 -515.90694 -0.07627961 -0.063351173 -0.06684119 -0.098646466 -515.90694 0 Loop time of 0.877397 on 1 procs for 377 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.905446699 -515.906936342 -515.906936342 Force two-norm initial, final = 0.53321 0.000133906 Force max component initial, final = 0.420632 7.79855e-05 Final line search alpha, max atom move = 1 7.79855e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70925 | 0.70925 | 0.70925 | 0.0 | 80.84 Neigh | 0.044746 | 0.044746 | 0.044746 | 0.0 | 5.10 Comm | 0.014031 | 0.014031 | 0.014031 | 0.0 | 1.60 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.05 Other | | 0.1088 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 72 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606373 -515.95901 -515.95901 -182.45707 302.45635 -342.83128 -506.99629 -515.95901 0 606400 -515.9604 -515.9604 -15.113025 13.592042 -35.466687 -23.464429 -515.9604 0 606500 -515.96052 -515.96052 -15.980778 -4.5022955 -28.596771 -14.843268 -515.96052 0 606600 -515.96052 -515.96052 0.68023673 0.93203887 0.7768817 0.33178963 -515.96052 0 606700 -515.96052 -515.96052 0.20137398 0.059569701 -0.035624198 0.58017645 -515.96052 0 606800 -515.96052 -515.96052 0.43241218 0.68926024 0.2382617 0.36971462 -515.96052 0 606900 -515.96052 -515.96052 -0.00084018163 -0.00048422244 -0.0012635224 -0.00077280001 -515.96052 0 607000 -515.96052 -515.96052 0.00022865029 0.0001823676 0.00027565837 0.00022792489 -515.96052 0 607100 -515.96052 -515.96052 -8.9914669e-07 4.5307647e-07 1.8811211e-06 -5.0316377e-06 -515.96052 0 607149 -515.96052 -515.96052 3.410695e-08 3.4631871e-08 1.4544119e-07 -7.7752209e-08 -515.96052 0 Loop time of 1.24887 on 1 procs for 776 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.959012968 -515.960524248 -515.960524248 Force two-norm initial, final = 0.57202 1.51224e-10 Force max component initial, final = 0.400732 1.14953e-10 Final line search alpha, max atom move = 1 1.14953e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0604 | 1.0604 | 1.0604 | 0.0 | 84.91 Neigh | 0.050137 | 0.050137 | 0.050137 | 0.0 | 4.01 Comm | 0.026309 | 0.026309 | 0.026309 | 0.0 | 2.11 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.07 Other | | 0.111 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 607149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607149 -516.00916 -516.00916 -164.20833 388.87928 -389.48342 -492.02084 -516.00916 0 607200 -516.01042 -516.01042 -12.613062 -2.1289801 -17.475603 -18.234605 -516.01042 0 607300 -516.01045 -516.01045 -0.60620696 -2.5042416 0.69208447 -0.0064637404 -516.01045 0 607400 -516.01045 -516.01045 -0.067254595 0.46123277 0.26385528 -0.92685184 -516.01045 0 607500 -516.01045 -516.01045 0.41389317 0.46958437 0.31851594 0.4535792 -516.01045 0 607600 -516.01045 -516.01045 0.00032709545 -0.0090060196 0.002041175 0.0079461309 -516.01045 0 607700 -516.01045 -516.01045 0.00028170641 0.00032980478 0.00030177633 0.00021353813 -516.01045 0 607800 -516.01045 -516.01045 -5.5800737e-07 -2.9135865e-07 -6.56654e-07 -7.2600945e-07 -516.01045 0 607897 -516.01045 -516.01045 -3.6113392e-08 -1.605432e-08 -2.3561117e-08 -6.872474e-08 -516.01045 0 Loop time of 1.4875 on 1 procs for 748 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.009161852 -516.010446416 -516.010446416 Force two-norm initial, final = 0.608504 6.4386e-11 Force max component initial, final = 0.388838 5.43155e-11 Final line search alpha, max atom move = 1 5.43155e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1809 | 1.1809 | 1.1809 | 0.0 | 79.39 Neigh | 0.03612 | 0.03612 | 0.03612 | 0.0 | 2.43 Comm | 0.052377 | 0.052377 | 0.052377 | 0.0 | 3.52 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.032133 | 0.032133 | 0.032133 | 0.0 | 2.16 Other | | 0.1858 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 607897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607897 -516.04539 -516.04539 -121.68141 434.51117 -418.46922 -381.08618 -516.04539 0 607900 -516.04554 -516.04554 20.279109 -207.23546 344.77377 -76.70098 -516.04554 0 608000 -516.04615 -516.04615 3.471027 -1.3207132 5.3805364 6.3532579 -516.04615 0 608100 -516.04615 -516.04615 -0.79082286 -1.6609405 -1.691543 0.9800149 -516.04615 0 608200 -516.04615 -516.04615 0.024087762 0.038198217 0.013394186 0.020670884 -516.04615 0 608289 -516.04615 -516.04615 0.0005792205 0.00039004373 0.00090909592 0.00043852186 -516.04615 0 Loop time of 0.807078 on 1 procs for 392 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.045390568 -516.046152503 -516.046152503 Force two-norm initial, final = 0.577494 1.91226e-06 Force max component initial, final = 0.343348 7.18424e-07 Final line search alpha, max atom move = 1 7.18424e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64917 | 0.64917 | 0.64917 | 0.0 | 80.43 Neigh | 0.036393 | 0.036393 | 0.036393 | 0.0 | 4.51 Comm | 0.02397 | 0.02397 | 0.02397 | 0.0 | 2.97 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.05 Other | | 0.09706 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608289 -516.05829 -516.05829 -41.212789 446.0204 -420.24895 -149.40981 -516.05829 0 608300 -516.05843 -516.05843 2.8355371 1.7333671 72.075304 -65.30206 -516.05843 0 608400 -516.05845 -516.05845 0.37132227 -1.3900419 0.54107094 1.9629378 -516.05845 0 608500 -516.05845 -516.05845 0.031586321 0.031799278 0.06195563 0.0010040543 -516.05845 0 608561 -516.05845 -516.05845 0.0041944002 0.016570519 -0.010901945 0.0069146274 -516.05845 0 Loop time of 0.524019 on 1 procs for 272 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.058294568 -516.058454867 -516.058454867 Force two-norm initial, final = 0.500108 1.95778e-05 Force max component initial, final = 0.352408 1.30892e-05 Final line search alpha, max atom move = 1 1.30892e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43842 | 0.43842 | 0.43842 | 0.0 | 83.66 Neigh | 0.026855 | 0.026855 | 0.026855 | 0.0 | 5.12 Comm | 0.020112 | 0.020112 | 0.020112 | 0.0 | 3.84 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.05 Other | | 0.03828 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 608561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608561 -516.03815 -516.03815 67.763638 411.05883 -393.7019 185.93398 -516.03815 0 608600 -516.03841 -516.03841 -5.0983906 -24.619237 5.5690932 3.7549724 -516.03841 0 608700 -516.03842 -516.03842 0.24521563 0.027459793 0.66762672 0.040560362 -516.03842 0 608800 -516.03842 -516.03842 -0.58132962 -1.0010114 -0.66159613 -0.081381301 -516.03842 0 608900 -516.03842 -516.03842 0.00045477484 0.10944599 -0.01686083 -0.09122084 -516.03842 0 608903 -516.03842 -516.03842 -0.014859167 -0.054937147 0.01313347 -0.0027738236 -516.03842 0 Loop time of 0.548436 on 1 procs for 342 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.038151186 -516.038419589 -516.038419589 Force two-norm initial, final = 0.478858 5.31134e-05 Force max component initial, final = 0.324774 4.33995e-05 Final line search alpha, max atom move = 1 4.33995e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47081 | 0.47081 | 0.47081 | 0.0 | 85.85 Neigh | 0.0099368 | 0.0099368 | 0.0099368 | 0.0 | 1.81 Comm | 0.0097549 | 0.0097549 | 0.0097549 | 0.0 | 1.78 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.07 Other | | 0.05748 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608903 -515.97972 -515.97972 171.35842 322.71514 -347.45461 538.81474 -515.97972 0 609000 -515.98133 -515.98133 7.3443364 -7.5452047 20.569528 9.0086857 -515.98133 0 609100 -515.98134 -515.98134 0.15990271 0.1286764 0.19036083 0.16067089 -515.98134 0 609200 -515.98134 -515.98134 0.1564998 0.16334244 0.1949232 0.11123377 -515.98134 0 609300 -515.98134 -515.98134 6.7380177e-05 -7.0402818e-05 6.2871561e-05 0.00020967179 -515.98134 0 609313 -515.98134 -515.98134 0.00020347924 0.00017959492 0.00017385003 0.00025699276 -515.98134 0 Loop time of 0.802862 on 1 procs for 410 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.979720154 -515.981340386 -515.981340386 Force two-norm initial, final = 0.603221 3.63881e-07 Force max component initial, final = 0.425734 2.03044e-07 Final line search alpha, max atom move = 1 2.03044e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69094 | 0.69094 | 0.69094 | 0.0 | 86.06 Neigh | 0.021811 | 0.021811 | 0.021811 | 0.0 | 2.72 Comm | 0.011936 | 0.011936 | 0.011936 | 0.0 | 1.49 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.05 Other | | 0.07767 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609313 -515.88567 -515.88567 371.94425 262.47713 -255.60037 1108.956 -515.88567 0 609400 -515.89055 -515.89055 0.68146092 26.083886 -56.953171 32.913668 -515.89055 0 609500 -515.8906 -515.8906 0.68679121 0.77776384 0.80784573 0.47476408 -515.8906 0 609600 -515.8906 -515.8906 -0.077056074 -0.12872428 -0.010218669 -0.092225276 -515.8906 0 609700 -515.8906 -515.8906 0.0012944377 0.0068061985 0.00067251021 -0.0035953957 -515.8906 0 609800 -515.8906 -515.8906 3.5389015e-08 -4.6888525e-07 2.4136623e-07 3.3368606e-07 -515.8906 0 609883 -515.8906 -515.8906 -1.3029033e-08 -1.4740242e-08 -1.3574491e-08 -1.0772366e-08 -515.8906 0 Loop time of 1.14421 on 1 procs for 570 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.885669727 -515.890599565 -515.890599565 Force two-norm initial, final = 0.98661 2.26931e-11 Force max component initial, final = 0.876332 1.16514e-11 Final line search alpha, max atom move = 1 1.16514e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0165 | 1.0165 | 1.0165 | 0.0 | 88.83 Neigh | 0.032201 | 0.032201 | 0.032201 | 0.0 | 2.81 Comm | 0.030141 | 0.030141 | 0.030141 | 0.0 | 2.63 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.05 Other | | 0.06474 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 609883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609883 -515.76695 -515.76695 539.41416 189.66986 -151.46597 1580.0386 -515.76695 0 609900 -515.77453 -515.77453 211.95845 37.252308 631.21989 -32.596838 -515.77453 0 610000 -515.7758 -515.7758 -3.119745 -2.8346453 3.1558848 -9.6804744 -515.7758 0 610100 -515.77583 -515.77583 -1.7182011 -1.5407571 -0.76346742 -2.8503789 -515.77583 0 610200 -515.77583 -515.77583 0.3091603 -0.044812666 -0.37060388 1.3428975 -515.77583 0 610300 -515.77583 -515.77583 0.0015664678 -0.0094748272 0.012115233 0.0020589978 -515.77583 0 610329 -515.77583 -515.77583 -0.00010817598 0.0012429041 -0.0014960845 -7.1347539e-05 -515.77583 0 Loop time of 0.585467 on 1 procs for 446 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.766950412 -515.775833785 -515.775833785 Force two-norm initial, final = 1.34594 1.73835e-06 Force max component initial, final = 1.24893 1.1831e-06 Final line search alpha, max atom move = 1 1.1831e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48551 | 0.48551 | 0.48551 | 0.0 | 82.93 Neigh | 0.036234 | 0.036234 | 0.036234 | 0.0 | 6.19 Comm | 0.014118 | 0.014118 | 0.014118 | 0.0 | 2.41 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.08 Other | | 0.04906 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610329 -515.63797 -515.63797 657.46489 128.66229 -51.122123 1894.8545 -515.63797 0 610400 -515.64933 -515.64933 53.410955 43.983353 57.036283 59.213228 -515.64933 0 610500 -515.64945 -515.64945 3.6287433 6.3208319 4.6608466 -0.095448531 -515.64945 0 610600 -515.64945 -515.64945 -0.89977873 -2.7782425 0.95337207 -0.87446574 -515.64945 0 610700 -515.64945 -515.64945 -0.3746417 -0.42804865 -0.24607 -0.44980645 -515.64945 0 610800 -515.64945 -515.64945 -0.00216372 0.0011700217 0.00027506497 -0.0079362466 -515.64945 0 610900 -515.64945 -515.64945 -0.00075714696 -0.00037554204 -0.0011842691 -0.00071162977 -515.64945 0 610982 -515.64945 -515.64945 -0.00011045203 -0.00012701815 -0.0001370814 -6.7256523e-05 -515.64945 0 Loop time of 1.00783 on 1 procs for 653 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.637971103 -515.649448177 -515.649448177 Force two-norm initial, final = 1.59451 1.57323e-07 Force max component initial, final = 1.49837 1.08447e-07 Final line search alpha, max atom move = 1 1.08447e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82304 | 0.82304 | 0.82304 | 0.0 | 81.66 Neigh | 0.048806 | 0.048806 | 0.048806 | 0.0 | 4.84 Comm | 0.047526 | 0.047526 | 0.047526 | 0.0 | 4.72 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.07 Other | | 0.08768 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 610982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610982 -515.50821 -515.50821 635.99238 -12.865855 -44.057182 1964.9002 -515.50821 0 611000 -515.51889 -515.51889 -139.83787 -44.664326 -107.14161 -267.70768 -515.51889 0 611100 -515.52032 -515.52032 -1.6871624 -0.52205686 -3.4201117 -1.1193186 -515.52032 0 611200 -515.52033 -515.52033 0.88967257 1.9600824 -0.61852067 1.327456 -515.52033 0 611300 -515.52033 -515.52033 0.32807168 0.11105025 0.71593548 0.15722931 -515.52033 0 611400 -515.52033 -515.52033 -0.021270735 0.24107138 0.069924222 -0.37480781 -515.52033 0 611500 -515.52033 -515.52033 -1.4888685e-05 0.00016523245 0.00022059546 -0.00043049397 -515.52033 0 611600 -515.52033 -515.52033 -1.8080839e-05 -1.066111e-05 -2.397428e-05 -1.9607128e-05 -515.52033 0 611700 -515.52033 -515.52033 -3.051432e-08 -5.3910671e-08 -2.2727314e-08 -1.4904976e-08 -515.52033 0 611740 -515.52033 -515.52033 -4.4986336e-09 -4.2676525e-10 1.4446065e-09 -1.4513742e-08 -515.52033 0 Loop time of 1.45318 on 1 procs for 758 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.50821259 -515.520329408 -515.520329408 Force two-norm initial, final = 1.64901 2.3367e-11 Force max component initial, final = 1.55446 1.14806e-11 Final line search alpha, max atom move = 1 1.14806e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1634 | 1.1634 | 1.1634 | 0.0 | 80.06 Neigh | 0.061897 | 0.061897 | 0.061897 | 0.0 | 4.26 Comm | 0.038023 | 0.038023 | 0.038023 | 0.0 | 2.62 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.05 Other | | 0.1889 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 611740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611740 -515.38461 -515.38461 657.4126 -31.071187 19.548854 1983.7601 -515.38461 0 611800 -515.39644 -515.39644 22.317504 -10.918383 50.634806 27.236088 -515.39644 0 611900 -515.39661 -515.39661 0.53340521 0.74865904 0.51931539 0.33224121 -515.39661 0 612000 -515.39661 -515.39661 -0.57769263 -0.50731226 -0.54983311 -0.67593252 -515.39661 0 612100 -515.39661 -515.39661 -0.001419512 0.00016479988 0.021083217 -0.025506553 -515.39661 0 612200 -515.39661 -515.39661 0.00130102 0.017934273 0.0085183327 -0.022549546 -515.39661 0 612300 -515.39661 -515.39661 -0.0022267879 -0.0011814714 -0.0027166008 -0.0027822916 -515.39661 0 612400 -515.39661 -515.39661 -1.688105e-05 -0.00010682602 -0.00052396804 0.00058015092 -515.39661 0 612468 -515.39661 -515.39661 7.0712681e-06 -0.0013229487 0.0012796619 6.4500631e-05 -515.39661 0 Loop time of 1.41565 on 1 procs for 728 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.384608205 -515.396614408 -515.396614408 Force two-norm initial, final = 1.66153 1.49342e-06 Force max component initial, final = 1.5701 1.04773e-06 Final line search alpha, max atom move = 1 1.04773e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1769 | 1.1769 | 1.1769 | 0.0 | 83.14 Neigh | 0.081232 | 0.081232 | 0.081232 | 0.0 | 5.74 Comm | 0.064747 | 0.064747 | 0.064747 | 0.0 | 4.57 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.05 Other | | 0.09186 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 612468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612468 -515.27309 -515.27309 584.77313 -127.15167 25.729608 1855.7415 -515.27309 0 612500 -515.28262 -515.28262 -9.9255081 -163.78144 208.8801 -74.875192 -515.28262 0 612600 -515.28339 -515.28339 7.7109913 -10.531046 33.184032 0.47998799 -515.28339 0 612700 -515.28341 -515.28341 -0.19100212 0.94005742 -1.6649879 0.1519241 -515.28341 0 612800 -515.28341 -515.28341 -0.40614004 -1.9731916 0.23471139 0.52006008 -515.28341 0 612900 -515.28341 -515.28341 -1.1381995 -1.9151937 -1.3945284 -0.1048764 -515.28341 0 613000 -515.28341 -515.28341 -0.017523743 0.024118296 -0.044260417 -0.032429109 -515.28341 0 613100 -515.28341 -515.28341 -0.044065451 -0.10193652 -0.038055944 0.007796109 -515.28341 0 613200 -515.28341 -515.28341 -0.0034463965 0.010342022 0.0028724539 -0.023553665 -515.28341 0 613261 -515.28341 -515.28341 0.00047398681 0.00053225848 0.00028470755 0.0006049944 -515.28341 0 Loop time of 1.62657 on 1 procs for 793 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.273093626 -515.283413949 -515.283413949 Force two-norm initial, final = 1.55557 6.77888e-07 Force max component initial, final = 1.46949 4.79027e-07 Final line search alpha, max atom move = 1 4.79027e-07 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3359 | 1.3359 | 1.3359 | 0.0 | 82.13 Neigh | 0.099827 | 0.099827 | 0.099827 | 0.0 | 6.14 Comm | 0.036542 | 0.036542 | 0.036542 | 0.0 | 2.25 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.05 Other | | 0.1533 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 613261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613261 -515.2687 -515.2687 33.176052 1.4917404 -85.213136 183.24955 -515.2687 0 613300 -515.26881 -515.26881 16.720387 20.159401 12.830874 17.170887 -515.26881 0 613400 -515.26881 -515.26881 0.30884956 -0.14302426 0.61819567 0.45137727 -515.26881 0 613500 -515.26881 -515.26881 0.46079484 0.82135592 -0.07825003 0.63927863 -515.26881 0 613600 -515.26881 -515.26881 0.084507587 0.012166543 0.05381158 0.18754464 -515.26881 0 613662 -515.26881 -515.26881 0.12824684 0.010240375 0.12359695 0.2509032 -515.26881 0 Loop time of 0.771809 on 1 procs for 401 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.268697326 -515.268812276 -515.268812276 Force two-norm initial, final = 0.1679 0.00022228 Force max component initial, final = 0.145173 0.000198763 Final line search alpha, max atom move = 1 0.000198763 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65775 | 0.65775 | 0.65775 | 0.0 | 85.22 Neigh | 0.041307 | 0.041307 | 0.041307 | 0.0 | 5.35 Comm | 0.011147 | 0.011147 | 0.011147 | 0.0 | 1.44 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.05 Other | | 0.06112 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613662 -515.15838 -515.15838 537.34883 -136.43271 41.973477 1706.5057 -515.15838 0 613700 -515.16637 -515.16637 -49.107436 -14.091128 -72.570018 -60.661164 -515.16637 0 613800 -515.16699 -515.16699 2.768517 8.3661073 -12.726159 12.665603 -515.16699 0 613900 -515.167 -515.167 -1.136936 -0.1827897 -1.7956043 -1.4324141 -515.167 0 614000 -515.167 -515.167 -0.61285612 -1.0154083 -0.19833118 -0.62482885 -515.167 0 614100 -515.167 -515.167 0.056329892 0.076340904 0.05641516 0.036233613 -515.167 0 614200 -515.167 -515.167 0.0043193332 0.015556842 -0.0077916392 0.0051927972 -515.167 0 614204 -515.167 -515.167 0.0091619491 0.0023862837 0.012169535 0.012930029 -515.167 0 Loop time of 1.09731 on 1 procs for 542 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.15838018 -515.166999059 -515.166999059 Force two-norm initial, final = 1.43015 1.42139e-05 Force max component initial, final = 1.35196 1.0243e-05 Final line search alpha, max atom move = 1 1.0243e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87273 | 0.87273 | 0.87273 | 0.0 | 79.53 Neigh | 0.055005 | 0.055005 | 0.055005 | 0.0 | 5.01 Comm | 0.0216 | 0.0216 | 0.0216 | 0.0 | 1.97 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.06 Other | | 0.1472 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 614204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614204 -515.07292 -515.07292 487.01788 -109.52125 68.801847 1501.773 -515.07292 0 614300 -515.07956 -515.07956 31.808495 32.384828 38.601946 24.438711 -515.07956 0 614400 -515.07961 -515.07961 0.16077814 0.29184554 0.12610869 0.064380182 -515.07961 0 614500 -515.07961 -515.07961 0.090672075 -0.15050581 0.31608676 0.10643527 -515.07961 0 614600 -515.07961 -515.07961 1.4612757e-05 -0.00033222258 0.00021439957 0.00016166127 -515.07961 0 614675 -515.07961 -515.07961 1.7728678e-05 4.208638e-05 3.3327577e-05 -2.2227923e-05 -515.07961 0 Loop time of 0.87244 on 1 procs for 471 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.072916068 -515.079605595 -515.079605595 Force two-norm initial, final = 1.25793 4.7765e-08 Force max component initial, final = 1.19027 3.33727e-08 Final line search alpha, max atom move = 1 3.33727e-08 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68835 | 0.68835 | 0.68835 | 0.0 | 78.90 Neigh | 0.10968 | 0.10968 | 0.10968 | 0.0 | 12.57 Comm | 0.019238 | 0.019238 | 0.019238 | 0.0 | 2.21 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.07 Other | | 0.05448 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614675 -515.00238 -515.00238 397.74822 -80.196051 20.409399 1253.0313 -515.00238 0 614700 -515.00655 -515.00655 27.537446 20.593145 36.514176 25.505018 -515.00655 0 614800 -515.00704 -515.00704 -2.4485584 -8.1164478 -2.271847 3.0426197 -515.00704 0 614900 -515.00704 -515.00704 -2.1067882 -0.96432944 -3.4848596 -1.8711757 -515.00704 0 615000 -515.00704 -515.00704 0.28295976 2.231964 -1.2446392 -0.13844556 -515.00704 0 615096 -515.00704 -515.00704 -0.10157364 -0.13241858 -0.060038315 -0.11226403 -515.00704 0 Loop time of 0.934895 on 1 procs for 421 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.00237526 -515.007041723 -515.007041723 Force two-norm initial, final = 1.04771 0.000176059 Force max component initial, final = 0.99351 0.000105033 Final line search alpha, max atom move = 1 0.000105033 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74134 | 0.74134 | 0.74134 | 0.0 | 79.30 Neigh | 0.078112 | 0.078112 | 0.078112 | 0.0 | 8.36 Comm | 0.024751 | 0.024751 | 0.024751 | 0.0 | 2.65 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.05 Other | | 0.09009 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615096 -514.94613 -514.94613 342.43245 -27.80737 31.647523 1023.4572 -514.94613 0 615100 -514.94757 -514.94757 -1022.9917 -1481.9266 -1609.6534 22.604734 -514.94757 0 615200 -514.94927 -514.94927 2.0866389 -4.7102496 16.050619 -5.080453 -514.94927 0 615300 -514.94928 -514.94928 1.0475124 2.3256874 -2.2370309 3.0538806 -514.94928 0 615400 -514.94928 -514.94928 0.19867455 -0.29961768 0.22992859 0.66571275 -514.94928 0 615500 -514.94928 -514.94928 -0.17540066 -0.13867077 -0.29346786 -0.094063364 -514.94928 0 615532 -514.94928 -514.94928 -0.0071357596 -0.00060556829 0.027852103 -0.048653813 -514.94928 0 Loop time of 0.672071 on 1 procs for 436 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.946131698 -514.94927756 -514.94927756 Force two-norm initial, final = 0.854385 4.77889e-05 Force max component initial, final = 0.811748 3.8589e-05 Final line search alpha, max atom move = 1 3.8589e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53914 | 0.53914 | 0.53914 | 0.0 | 80.22 Neigh | 0.031146 | 0.031146 | 0.031146 | 0.0 | 4.63 Comm | 0.027468 | 0.027468 | 0.027468 | 0.0 | 4.09 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.07 Other | | 0.07371 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615532 -514.90461 -514.90461 292.30032 38.691481 42.021207 796.18826 -514.90461 0 615600 -514.90651 -514.90651 10.789223 31.988249 -24.031031 24.410452 -514.90651 0 615700 -514.90654 -514.90654 -0.44815481 0.047835288 3.3763027 -4.7686024 -514.90654 0 615800 -514.90654 -514.90654 -0.4449899 -0.95521363 -0.055167902 -0.32458816 -514.90654 0 615900 -514.90654 -514.90654 -0.15637588 -0.2514911 -0.17031299 -0.047323543 -514.90654 0 615937 -514.90654 -514.90654 0.025755501 0.013403242 0.038410401 0.02545286 -514.90654 0 Loop time of 0.733256 on 1 procs for 405 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.904612315 -514.906542442 -514.906542442 Force two-norm initial, final = 0.665435 3.86126e-05 Force max component initial, final = 0.631671 3.04807e-05 Final line search alpha, max atom move = 1 3.04807e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5931 | 0.5931 | 0.5931 | 0.0 | 80.89 Neigh | 0.090245 | 0.090245 | 0.090245 | 0.0 | 12.31 Comm | 0.013341 | 0.013341 | 0.013341 | 0.0 | 1.82 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.06 Other | | 0.03605 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615937 -514.87806 -514.87806 249.50725 119.73857 52.256151 576.52704 -514.87806 0 616000 -514.87908 -514.87908 -11.068559 -36.535294 38.45193 -35.122314 -514.87908 0 616100 -514.87909 -514.87909 0.72233586 0.62829884 0.80597702 0.73273173 -514.87909 0 616200 -514.87909 -514.87909 -0.085648363 -0.091235321 -0.12871392 -0.036995851 -514.87909 0 616300 -514.87909 -514.87909 -7.1159529e-06 -0.0068937969 0.011790198 -0.0049177487 -514.87909 0 616400 -514.87909 -514.87909 2.2783135e-05 2.9804095e-05 2.9155517e-05 9.3897931e-06 -514.87909 0 616498 -514.87909 -514.87909 3.3710124e-08 -1.7272382e-08 3.8538473e-08 7.9864282e-08 -514.87909 0 Loop time of 0.648727 on 1 procs for 561 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.878060182 -514.8790888 -514.8790888 Force two-norm initial, final = 0.491518 7.63035e-11 Force max component initial, final = 0.457509 6.33796e-11 Final line search alpha, max atom move = 1 6.33796e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55417 | 0.55417 | 0.55417 | 0.0 | 85.42 Neigh | 0.024918 | 0.024918 | 0.024918 | 0.0 | 3.84 Comm | 0.0173 | 0.0173 | 0.0173 | 0.0 | 2.67 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.09 Other | | 0.05164 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616498 -514.86506 -514.86506 106.807 -15.975527 46.940735 289.45578 -514.86506 0 616500 -514.86508 -514.86508 9.9129499 43.483186 33.481495 -47.225832 -514.86508 0 616600 -514.86532 -514.86532 -3.3984698 -3.1455481 -4.2248272 -2.8250341 -514.86532 0 616700 -514.86532 -514.86532 -0.051391296 0.91202376 -0.022805292 -1.0433924 -514.86532 0 616800 -514.86532 -514.86532 0.020154804 0.065045533 -0.23264418 0.22806306 -514.86532 0 616900 -514.86532 -514.86532 -0.0056547146 -0.01580515 -0.0097912898 0.0086322956 -514.86532 0 616962 -514.86532 -514.86532 -0.00037888262 -0.0026244219 0.0022469581 -0.00075918399 -514.86532 0 Loop time of 0.672625 on 1 procs for 464 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.865061537 -514.865324278 -514.865324278 Force two-norm initial, final = 0.244529 4.017e-06 Force max component initial, final = 0.229747 2.08327e-06 Final line search alpha, max atom move = 1 2.08327e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54649 | 0.54649 | 0.54649 | 0.0 | 81.25 Neigh | 0.060423 | 0.060423 | 0.060423 | 0.0 | 8.98 Comm | 0.026099 | 0.026099 | 0.026099 | 0.0 | 3.88 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.07 Other | | 0.03904 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616962 -514.86281 -514.86281 13.291495 1.696399 -9.7127547 47.890841 -514.86281 0 617000 -514.86282 -514.86282 -2.5291138 -4.9279391 2.0893117 -4.7487141 -514.86282 0 617100 -514.86282 -514.86282 -0.13597846 -0.061734088 -0.19840696 -0.14779433 -514.86282 0 617114 -514.86282 -514.86282 -0.0029774444 0.014965334 -0.037165704 0.013268037 -514.86282 0 Loop time of 0.285538 on 1 procs for 152 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.862808405 -514.862815844 -514.862815844 Force two-norm initial, final = 0.040742 4.01755e-05 Force max component initial, final = 0.0380153 2.95022e-05 Final line search alpha, max atom move = 1 2.95022e-05 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21095 | 0.21095 | 0.21095 | 0.0 | 73.88 Neigh | 0.0026579 | 0.0026579 | 0.0026579 | 0.0 | 0.93 Comm | 0.035204 | 0.035204 | 0.035204 | 0.0 | 12.33 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.05 Other | | 0.03653 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 617114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617114 -514.87125 -514.87125 -57.009654 29.806179 -29.197626 -171.63752 -514.87125 0 617200 -514.87135 -514.87135 -0.065999603 -0.87100581 -0.71235659 1.3853636 -514.87135 0 617300 -514.87135 -514.87135 0.61732612 0.32210475 0.33502782 1.1948458 -514.87135 0 617400 -514.87135 -514.87135 0.089827531 0.13784702 0.092140385 0.039495187 -514.87135 0 617500 -514.87135 -514.87135 0.13384348 0.091434954 0.13093721 0.17915828 -514.87135 0 617600 -514.87135 -514.87135 0.0030573524 0.00036100848 0.0024844284 0.0063266204 -514.87135 0 617700 -514.87135 -514.87135 1.8802112e-05 5.2798424e-05 0.00010974799 -0.00010614008 -514.87135 0 617779 -514.87135 -514.87135 -3.4111665e-06 8.1921875e-06 -2.0514859e-05 2.089172e-06 -514.87135 0 Loop time of 1.21215 on 1 procs for 665 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.871253459 -514.871349987 -514.871349987 Force two-norm initial, final = 0.146925 1.86182e-08 Force max component initial, final = 0.136246 1.62841e-08 Final line search alpha, max atom move = 1 1.62841e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0695 | 1.0695 | 1.0695 | 0.0 | 88.23 Neigh | 0.037853 | 0.037853 | 0.037853 | 0.0 | 3.12 Comm | 0.01897 | 0.01897 | 0.01897 | 0.0 | 1.56 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.06 Other | | 0.08498 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 617779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617779 -514.89156 -514.89156 -184.58525 -46.589995 -76.770384 -430.39538 -514.89156 0 617800 -514.8921 -514.8921 -14.93942 27.736615 -15.927088 -56.627786 -514.8921 0 617900 -514.89217 -514.89217 -2.475213 -5.2788497 0.055535844 -2.2023252 -514.89217 0 618000 -514.89217 -514.89217 -0.31354312 -0.30498258 -0.39240956 -0.24323723 -514.89217 0 618100 -514.89217 -514.89217 -0.11828276 -0.12862513 -0.14016681 -0.08605635 -514.89217 0 618200 -514.89217 -514.89217 -0.011457281 -0.012792953 -0.011499217 -0.010079674 -514.89217 0 618300 -514.89217 -514.89217 0.0001521209 0.00018619972 1.1383932e-05 0.00025877903 -514.89217 0 618386 -514.89217 -514.89217 -2.2321626e-06 3.6535313e-07 5.0121267e-06 -1.2073968e-05 -514.89217 0 Loop time of 1.3335 on 1 procs for 607 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.891556706 -514.892170573 -514.892170573 Force two-norm initial, final = 0.365837 2.97125e-08 Force max component initial, final = 0.34163 9.58355e-09 Final line search alpha, max atom move = 1 9.58355e-09 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1793 | 1.1793 | 1.1793 | 0.0 | 88.44 Neigh | 0.04258 | 0.04258 | 0.04258 | 0.0 | 3.19 Comm | 0.019727 | 0.019727 | 0.019727 | 0.0 | 1.48 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.05 Other | | 0.09105 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618386 -514.92668 -514.92668 -259.6986 -62.004696 -66.737531 -650.35358 -514.92668 0 618400 -514.92789 -514.92789 8.8047664 65.582312 72.048978 -111.21699 -514.92789 0 618500 -514.9281 -514.9281 -8.5541153 -1.7634791 -18.999006 -4.8998605 -514.9281 0 618600 -514.92811 -514.92811 -3.3706254 -4.0030219 -2.8092547 -3.2995998 -514.92811 0 618700 -514.92811 -514.92811 -0.31795694 -0.49478925 -0.30895733 -0.15012423 -514.92811 0 618800 -514.92811 -514.92811 -0.014930202 -0.0137618 -0.011582385 -0.019446421 -514.92811 0 618900 -514.92811 -514.92811 -0.001183526 -0.0010028638 -0.00096446973 -0.0015832444 -514.92811 0 618938 -514.92811 -514.92811 -9.2243383e-05 -8.3006024e-05 -9.3676482e-05 -0.00010004764 -514.92811 0 Loop time of 1.06842 on 1 procs for 552 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.926684068 -514.928106545 -514.928106545 Force two-norm initial, final = 0.547344 1.93759e-07 Force max component initial, final = 0.516144 7.93994e-08 Final line search alpha, max atom move = 1 7.93994e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88945 | 0.88945 | 0.88945 | 0.0 | 83.25 Neigh | 0.076526 | 0.076526 | 0.076526 | 0.0 | 7.16 Comm | 0.019257 | 0.019257 | 0.019257 | 0.0 | 1.80 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.06 Other | | 0.08247 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 618938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618938 -514.97686 -514.97686 -295.76692 7.9780123 -56.806902 -838.47188 -514.97686 0 619000 -514.97923 -514.97923 44.925708 13.41373 80.990516 40.372879 -514.97923 0 619100 -514.97927 -514.97927 0.082229806 0.45965823 -1.0356042 0.82263541 -514.97927 0 619200 -514.97927 -514.97927 0.68741451 1.2605734 0.010172934 0.79149717 -514.97927 0 619300 -514.97927 -514.97927 -0.59201483 0.13224915 0.15704439 -2.065338 -514.97927 0 619400 -514.97927 -514.97927 -0.15910547 -0.21644857 -0.10650931 -0.15435854 -514.97927 0 619500 -514.97927 -514.97927 -0.032122261 -0.00542127 -0.10674219 0.015796673 -514.97927 0 619600 -514.97927 -514.97927 -0.03822433 -0.032688478 -0.064274079 -0.017710435 -514.97927 0 619700 -514.97927 -514.97927 0.011474264 0.021360179 0.0011109072 0.011951704 -514.97927 0 619774 -514.97927 -514.97927 9.563927e-05 3.9332085e-05 0.00015732254 9.026319e-05 -514.97927 0 Loop time of 1.56886 on 1 procs for 836 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.976862378 -514.979270527 -514.979270527 Force two-norm initial, final = 0.701503 1.4898e-07 Force max component initial, final = 0.665294 1.24799e-07 Final line search alpha, max atom move = 1 1.24799e-07 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3825 | 1.3825 | 1.3825 | 0.0 | 88.12 Neigh | 0.036042 | 0.036042 | 0.036042 | 0.0 | 2.30 Comm | 0.027404 | 0.027404 | 0.027404 | 0.0 | 1.75 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.06 Other | | 0.1219 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 619774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619774 -515.0418 -515.0418 -335.00209 63.947744 -46.589886 -1022.3641 -515.0418 0 619800 -515.045 -515.045 135.88619 243.17412 80.152588 84.331869 -515.045 0 619900 -515.04544 -515.04544 -0.63789136 35.247555 -76.620292 39.459062 -515.04544 0 620000 -515.04546 -515.04546 0.39058621 0.41797855 0.46476654 0.28901353 -515.04546 0 620100 -515.04546 -515.04546 0.029355516 -0.12362074 0.15858937 0.053097915 -515.04546 0 620200 -515.04546 -515.04546 -0.0045593111 -0.0059025322 -0.0031110305 -0.0046643706 -515.04546 0 620236 -515.04546 -515.04546 -0.0011949758 -0.0014710758 -0.00090719886 -0.0012066527 -515.04546 0 Loop time of 0.716497 on 1 procs for 462 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.041804578 -515.045456417 -515.045456417 Force two-norm initial, final = 0.856452 1.95841e-06 Force max component initial, final = 0.810992 1.16652e-06 Final line search alpha, max atom move = 1 1.16652e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49627 | 0.49627 | 0.49627 | 0.0 | 69.26 Neigh | 0.12953 | 0.12953 | 0.12953 | 0.0 | 18.08 Comm | 0.015996 | 0.015996 | 0.015996 | 0.0 | 2.23 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.07 Other | | 0.0741 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 620236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620236 -515.12126 -515.12126 -399.83211 96.083023 -55.765272 -1239.8141 -515.12126 0 620300 -515.12634 -515.12634 -16.794691 -84.492717 -33.502836 67.61148 -515.12634 0 620400 -515.12649 -515.12649 0.66710083 0.46398807 0.95278835 0.58452608 -515.12649 0 620500 -515.12649 -515.12649 1.1361013 0.53868227 1.4585459 1.4110757 -515.12649 0 620600 -515.12649 -515.12649 0.54287102 -0.28585679 1.5806057 0.33386413 -515.12649 0 620698 -515.12649 -515.12649 -0.0015546698 -0.00043669921 -0.00013386207 -0.004093448 -515.12649 0 Loop time of 0.893338 on 1 procs for 462 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.121262333 -515.126494636 -515.126494636 Force two-norm initial, final = 1.03805 5.45197e-06 Force max component initial, final = 0.983185 3.24627e-06 Final line search alpha, max atom move = 1 3.24627e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73316 | 0.73316 | 0.73316 | 0.0 | 82.07 Neigh | 0.047665 | 0.047665 | 0.047665 | 0.0 | 5.34 Comm | 0.03183 | 0.03183 | 0.03183 | 0.0 | 3.56 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.06 Other | | 0.0801 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 620698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620698 -515.2152 -515.2152 -495.96713 99.151836 -79.771055 -1507.2822 -515.2152 0 620700 -515.21563 -515.21563 -210.72677 -351.83228 -332.09128 51.743267 -515.21563 0 620800 -515.22242 -515.22242 15.033828 21.660304 -3.9003842 27.341564 -515.22242 0 620900 -515.22245 -515.22245 0.51530848 0.58989177 1.3297778 -0.37374412 -515.22245 0 621000 -515.22246 -515.22246 -0.91358593 -1.422915 -1.0045681 -0.31327467 -515.22246 0 621100 -515.22246 -515.22246 -0.47492701 -0.80593497 -0.31403017 -0.3048159 -515.22246 0 621200 -515.22246 -515.22246 -0.00851235 0.0035278982 -0.004622391 -0.024442557 -515.22246 0 621280 -515.22246 -515.22246 -0.042516044 -0.051783003 -0.070340481 -0.0054246484 -515.22246 0 Loop time of 0.80306 on 1 procs for 582 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.215202167 -515.222455948 -515.222455948 Force two-norm initial, final = 1.25702 7.02395e-05 Force max component initial, final = 1.19486 5.57417e-05 Final line search alpha, max atom move = 1 5.57417e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64333 | 0.64333 | 0.64333 | 0.0 | 80.11 Neigh | 0.076331 | 0.076331 | 0.076331 | 0.0 | 9.50 Comm | 0.021334 | 0.021334 | 0.021334 | 0.0 | 2.66 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.09 Other | | 0.0612 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 621280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621280 -515.32267 -515.32267 -561.28185 93.806685 -52.659694 -1724.9925 -515.32267 0 621300 -515.33092 -515.33092 -143.16983 -205.86972 -274.74054 51.10077 -515.33092 0 621400 -515.33197 -515.33197 -26.734531 -33.61875 -50.530858 3.9460142 -515.33197 0 621500 -515.33198 -515.33198 -7.6156924 -10.433259 -7.9213259 -4.4924921 -515.33198 0 621600 -515.33198 -515.33198 -3.7873843 -5.0594566 -4.1492477 -2.1534486 -515.33198 0 621700 -515.33198 -515.33198 -0.029840019 -0.43481031 0.43985612 -0.094565873 -515.33198 0 621800 -515.33198 -515.33198 0.82886406 0.32672751 0.77291464 1.38695 -515.33198 0 621900 -515.33198 -515.33198 -0.18799968 -0.11465786 -0.37074283 -0.078598361 -515.33198 0 622000 -515.33198 -515.33198 0.010253702 -0.0057508661 -0.00029011917 0.036802091 -515.33198 0 622100 -515.33198 -515.33198 7.2022788e-05 0.00040812736 2.7415038e-05 -0.00021947404 -515.33198 0 622197 -515.33198 -515.33198 -2.6614483e-06 -3.6411532e-06 -7.036633e-07 -3.6395285e-06 -515.33198 0 Loop time of 1.4881 on 1 procs for 917 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.322671342 -515.331983363 -515.331983363 Force two-norm initial, final = 1.43363 2.05276e-08 Force max component initial, final = 1.36689 5.642e-09 Final line search alpha, max atom move = 1 5.642e-09 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3002 | 1.3002 | 1.3002 | 0.0 | 87.38 Neigh | 0.036735 | 0.036735 | 0.036735 | 0.0 | 2.47 Comm | 0.029813 | 0.029813 | 0.029813 | 0.0 | 2.00 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.07 Other | | 0.1201 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 622197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622197 -515.44234 -515.44234 -685.20978 15.667807 -29.971806 -2041.3253 -515.44234 0 622200 -515.44429 -515.44429 527.37312 -630.7286 -371.61142 2584.4594 -515.44429 0 622300 -515.45501 -515.45501 1.6507788 -16.650035 2.7213327 18.881038 -515.45501 0 622400 -515.45503 -515.45503 1.5294598 0.91484325 0.81383141 2.8597048 -515.45503 0 622500 -515.45503 -515.45503 0.71418415 0.88676626 0.34349171 0.91229449 -515.45503 0 622600 -515.45503 -515.45503 0.023248693 0.074068199 0.0020837811 -0.0064059 -515.45503 0 622700 -515.45503 -515.45503 -0.091012772 0.21529113 -0.41637437 -0.071955076 -515.45503 0 622742 -515.45503 -515.45503 -0.0020078233 -0.0011950082 -0.00854012 0.0037116583 -515.45503 0 Loop time of 1.26427 on 1 procs for 545 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.442337045 -515.455030549 -515.455030549 Force two-norm initial, final = 1.68496 1.1166e-05 Force max component initial, final = 1.61684 6.76063e-06 Final line search alpha, max atom move = 1 6.76063e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0258 | 1.0258 | 1.0258 | 0.0 | 81.14 Neigh | 0.13753 | 0.13753 | 0.13753 | 0.0 | 10.88 Comm | 0.0187 | 0.0187 | 0.0187 | 0.0 | 1.48 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.05 Other | | 0.08145 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 622742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622742 -515.57776 -515.57776 -734.56461 -67.395916 -19.287273 -2117.0107 -515.57776 0 622800 -515.59127 -515.59127 -216.06874 -62.584329 -352.77339 -232.84849 -515.59127 0 622900 -515.59162 -515.59162 -5.9273602 -5.604846 -8.6031591 -3.5740756 -515.59162 0 623000 -515.59163 -515.59163 -5.1259773 -5.9114329 -6.4083499 -3.0581492 -515.59163 0 623100 -515.59163 -515.59163 -0.24979457 -4.5192879 5.0833923 -1.3134881 -515.59163 0 623200 -515.59163 -515.59163 -1.4285745 -1.7624065 -2.2183808 -0.30493617 -515.59163 0 623300 -515.59163 -515.59163 -0.14028219 -0.21595264 0.084919922 -0.28981385 -515.59163 0 623400 -515.59163 -515.59163 -0.2470712 0.0035951795 -0.3250248 -0.41978398 -515.59163 0 623500 -515.59163 -515.59163 -0.0011128539 0.0037461395 -0.020818861 0.01373416 -515.59163 0 623536 -515.59163 -515.59163 0.00070125007 -0.0047855865 0.0045176954 0.0023716414 -515.59163 0 Loop time of 1.56467 on 1 procs for 794 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.577757463 -515.591630877 -515.591630877 Force two-norm initial, final = 1.75171 5.8707e-06 Force max component initial, final = 1.67584 3.78559e-06 Final line search alpha, max atom move = 1 3.78559e-06 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3867 | 1.3867 | 1.3867 | 0.0 | 88.63 Neigh | 0.076225 | 0.076225 | 0.076225 | 0.0 | 4.87 Comm | 0.022686 | 0.022686 | 0.022686 | 0.0 | 1.45 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.06 Other | | 0.07801 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 67 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623536 -515.72089 -515.72089 -741.68313 -145.53761 10.550732 -2090.0625 -515.72089 0 623600 -515.73433 -515.73433 -16.88612 -24.942937 -14.65991 -11.055514 -515.73433 0 623700 -515.73469 -515.73469 0.23678141 -0.08909719 -3.3772836 4.1767251 -515.73469 0 623800 -515.73469 -515.73469 -1.1044211 -3.2285905 -0.84562799 0.76095507 -515.73469 0 623900 -515.73469 -515.73469 -1.81369 -3.0009848 -1.4056671 -1.0344183 -515.73469 0 623994 -515.73469 -515.73469 -0.062969549 -0.049424421 -0.032998279 -0.10648595 -515.73469 0 Loop time of 0.991238 on 1 procs for 458 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.72088915 -515.734692602 -515.734692602 Force two-norm initial, final = 1.73589 9.87129e-05 Force max component initial, final = 1.65357 8.42588e-05 Final line search alpha, max atom move = 1 8.42588e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80788 | 0.80788 | 0.80788 | 0.0 | 81.50 Neigh | 0.066857 | 0.066857 | 0.066857 | 0.0 | 6.74 Comm | 0.043118 | 0.043118 | 0.043118 | 0.0 | 4.35 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.05 Other | | 0.07277 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623994 -515.86266 -515.86266 -688.59496 -212.57022 81.357809 -1934.5725 -515.86266 0 624000 -515.87068 -515.87068 116.96268 150.59553 75.580601 124.71192 -515.87068 0 624100 -515.87456 -515.87456 -41.706775 2.796786 -88.112909 -39.804201 -515.87456 0 624200 -515.8746 -515.8746 -0.020623873 -0.40398224 8.2830682 -7.9409575 -515.8746 0 624300 -515.8746 -515.8746 0.036747584 0.039111781 -0.28431951 0.35545048 -515.8746 0 624400 -515.8746 -515.8746 -0.055366515 -0.055644939 -0.049770079 -0.060684526 -515.8746 0 624500 -515.8746 -515.8746 -0.00050514388 0.0014288426 -0.00091604212 -0.0020282321 -515.8746 0 624600 -515.8746 -515.8746 -2.926567e-06 1.1825334e-05 1.2568293e-05 -3.3173328e-05 -515.8746 0 624685 -515.8746 -515.8746 4.0792434e-08 5.5419934e-08 3.0991094e-08 3.5966273e-08 -515.8746 0 Loop time of 1.43268 on 1 procs for 691 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.862658598 -515.874604524 -515.874604524 Force two-norm initial, final = 1.61607 9.59332e-11 Force max component initial, final = 1.52972 4.37966e-11 Final line search alpha, max atom move = 1 4.37966e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2418 | 1.2418 | 1.2418 | 0.0 | 86.68 Neigh | 0.063907 | 0.063907 | 0.063907 | 0.0 | 4.46 Comm | 0.021983 | 0.021983 | 0.021983 | 0.0 | 1.53 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.05 Other | | 0.1041 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 624685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624685 -515.9888 -515.9888 -574.43143 -279.30748 187.24248 -1631.2293 -515.9888 0 624700 -515.99613 -515.99613 -105.23625 -7.1113221 -96.057173 -212.54025 -515.99613 0 624800 -515.99731 -515.99731 -2.5467188 -3.3476112 -42.345586 38.053041 -515.99731 0 624900 -515.99734 -515.99734 0.83792847 -0.8120855 2.158303 1.1675679 -515.99734 0 625000 -515.99735 -515.99735 0.04115586 0.79686106 -0.027638526 -0.64575495 -515.99735 0 625100 -515.99735 -515.99735 0.050610457 0.10292641 0.063469088 -0.014564128 -515.99735 0 625157 -515.99735 -515.99735 -0.0090184066 -0.004274523 0.01017614 -0.032956836 -515.99735 0 Loop time of 1.02227 on 1 procs for 472 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.988804628 -515.997345501 -515.997345501 Force two-norm initial, final = 1.38202 2.76908e-05 Force max component initial, final = 1.28925 2.60518e-05 Final line search alpha, max atom move = 1 2.60518e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88622 | 0.88622 | 0.88622 | 0.0 | 86.69 Neigh | 0.050857 | 0.050857 | 0.050857 | 0.0 | 4.97 Comm | 0.016436 | 0.016436 | 0.016436 | 0.0 | 1.61 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.05 Other | | 0.06817 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 625157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625157 -516.08488 -516.08488 -422.8755 -367.53448 298.75584 -1199.8479 -516.08488 0 625200 -516.08929 -516.08929 20.922893 -12.627952 43.141319 32.255311 -516.08929 0 625300 -516.08951 -516.08951 -1.5314876 -1.2542498 -4.2488998 0.90868691 -516.08951 0 625400 -516.08951 -516.08951 0.2070886 0.33097244 0.22118534 0.069108018 -516.08951 0 625500 -516.08951 -516.08951 -0.096201816 -0.33433621 -0.12803335 0.17376412 -516.08951 0 625600 -516.08951 -516.08951 6.5092223e-07 8.1699931e-06 7.5336356e-06 -1.3750862e-05 -516.08951 0 625700 -516.08951 -516.08951 1.0665123e-08 -1.049752e-07 1.2539808e-07 1.1572483e-08 -516.08951 0 625734 -516.08951 -516.08951 9.4311262e-09 4.8949634e-08 9.680805e-09 -3.033706e-08 -516.08951 0 Loop time of 1.2492 on 1 procs for 577 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.084879838 -516.089511316 -516.089511316 Force two-norm initial, final = 1.06655 5.55164e-11 Force max component initial, final = 0.947954 3.86651e-11 Final line search alpha, max atom move = 1 3.86651e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.04 | 1.04 | 1.04 | 0.0 | 83.25 Neigh | 0.080113 | 0.080113 | 0.080113 | 0.0 | 6.41 Comm | 0.034728 | 0.034728 | 0.034728 | 0.0 | 2.78 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.05 Other | | 0.09361 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 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 : 625734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625734 -516.14071 -516.14071 -244.30174 -452.33318 402.45792 -683.02995 -516.14071 0 625800 -516.14219 -516.14219 -7.3942342 0.95415772 8.8204762 -31.957336 -516.14219 0 625900 -516.14224 -516.14224 5.290569 -0.88955214 12.690235 4.071024 -516.14224 0 626000 -516.14224 -516.14224 -1.3724727 -0.048964982 -3.6706054 -0.39784771 -516.14224 0 626100 -516.14225 -516.14225 0.76833182 0.091498775 0.46269996 1.7507967 -516.14225 0 626200 -516.14225 -516.14225 0.057175428 0.11522619 0.0264402 0.0298599 -516.14225 0 626300 -516.14225 -516.14225 0.04420934 0.10683514 -0.0099218254 0.035714707 -516.14225 0 626400 -516.14225 -516.14225 0.0011117006 -0.0044415155 0.0066300577 0.0011465596 -516.14225 0 626493 -516.14225 -516.14225 0.00091291285 0.0013555364 0.00080980969 0.00057339243 -516.14225 0 Loop time of 1.64739 on 1 procs for 759 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.140708133 -516.142245357 -516.142245357 Force two-norm initial, final = 0.743236 1.35521e-06 Force max component initial, final = 0.539496 1.0707e-06 Final line search alpha, max atom move = 1 1.0707e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.436 | 1.436 | 1.436 | 0.0 | 87.17 Neigh | 0.11767 | 0.11767 | 0.11767 | 0.0 | 7.14 Comm | 0.025017 | 0.025017 | 0.025017 | 0.0 | 1.52 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.05 Other | | 0.06777 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 114 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626493 -516.15402 -516.15402 -60.898098 -507.90973 481.18358 -155.96815 -516.15402 0 626500 -516.15417 -516.15417 10.882985 19.834493 -3.8906255 16.705089 -516.15417 0 626600 -516.15419 -516.15419 0.67781203 -2.150985 0.58986139 3.5945597 -516.15419 0 626700 -516.15419 -516.15419 -0.011223908 0.083624765 0.17806282 -0.2953593 -516.15419 0 626800 -516.15419 -516.15419 -0.10773278 -0.021521954 -0.075067528 -0.22660884 -516.15419 0 626885 -516.15419 -516.15419 -0.026438292 -0.024803052 -0.0010776704 -0.053434153 -516.15419 0 Loop time of 0.811804 on 1 procs for 392 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.154019538 -516.154190447 -516.154190447 Force two-norm initial, final = 0.567587 4.66372e-05 Force max component initial, final = 0.401119 4.21999e-05 Final line search alpha, max atom move = 1 4.21999e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68193 | 0.68193 | 0.68193 | 0.0 | 84.00 Neigh | 0.0061426 | 0.0061426 | 0.0061426 | 0.0 | 0.76 Comm | 0.027237 | 0.027237 | 0.027237 | 0.0 | 3.36 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.05 Other | | 0.09594 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626885 -516.13113 -516.13113 101.8299 -516.50735 521.71956 300.27751 -516.13113 0 626900 -516.13147 -516.13147 -28.43398 -17.908181 -45.786064 -21.607695 -516.13147 0 627000 -516.13151 -516.13151 -0.11693526 -0.75622553 -0.29367514 0.69909488 -516.13151 0 627100 -516.13151 -516.13151 0.053164693 0.060662389 0.052400902 0.046430786 -516.13151 0 627200 -516.13151 -516.13151 -0.0015982212 -0.0022921649 -0.0035476777 0.0010451791 -516.13151 0 627300 -516.13151 -516.13151 7.4654444e-05 0.00012139483 0.00022078593 -0.00011821743 -516.13151 0 627391 -516.13151 -516.13151 2.3583726e-08 -1.5571496e-08 3.8910913e-09 8.2431582e-08 -516.13151 0 Loop time of 1.03536 on 1 procs for 506 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.131127967 -516.131508405 -516.131508405 Force two-norm initial, final = 0.631565 9.42429e-11 Force max component initial, final = 0.412011 6.50951e-11 Final line search alpha, max atom move = 1 6.50951e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89456 | 0.89456 | 0.89456 | 0.0 | 86.40 Neigh | 0.016263 | 0.016263 | 0.016263 | 0.0 | 1.57 Comm | 0.027359 | 0.027359 | 0.027359 | 0.0 | 2.64 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.05 Other | | 0.09653 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627391 -516.08379 -516.08379 225.68802 -473.56717 520.81058 629.82065 -516.08379 0 627400 -516.08473 -516.08473 -163.97753 -83.231649 -16.364756 -392.3362 -516.08473 0 627500 -516.08505 -516.08505 -6.6682543 -18.427988 -10.038038 8.4612623 -516.08505 0 627600 -516.08506 -516.08506 -0.98199793 -0.022770256 -1.6176153 -1.3056082 -516.08506 0 627700 -516.08506 -516.08506 0.0071899931 -0.038901791 0.0010145118 0.059457258 -516.08506 0 627718 -516.08506 -516.08506 -0.038264959 -0.064304976 0.060296501 -0.1107864 -516.08506 0 Loop time of 0.685176 on 1 procs for 327 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.083788272 -516.085055416 -516.085055416 Force two-norm initial, final = 0.764521 0.000112077 Force max component initial, final = 0.497408 8.7489e-05 Final line search alpha, max atom move = 1 8.7489e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50771 | 0.50771 | 0.50771 | 0.0 | 74.10 Neigh | 0.054363 | 0.054363 | 0.054363 | 0.0 | 7.93 Comm | 0.022747 | 0.022747 | 0.022747 | 0.0 | 3.32 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.05 Other | | 0.09992 | | | 14.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 627718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627718 -516.02481 -516.02481 304.70367 -385.26137 484.65014 814.72224 -516.02481 0 627800 -516.02677 -516.02677 6.165697 -3.2306269 42.402897 -20.675179 -516.02677 0 627900 -516.0268 -516.0268 -1.7341103 -2.5401855 -1.116489 -1.5456563 -516.0268 0 628000 -516.0268 -516.0268 -0.46809621 0.46768124 -1.2185036 -0.65346621 -516.0268 0 628100 -516.0268 -516.0268 0.072698534 0.12298514 0.092748569 0.0023618968 -516.0268 0 628200 -516.0268 -516.0268 -0.0074643766 0.0013729966 -0.0048944474 -0.018871679 -516.0268 0 628300 -516.0268 -516.0268 9.0073118e-05 -0.00014242803 0.00057219437 -0.00015954698 -516.0268 0 628304 -516.0268 -516.0268 -0.00030609724 -0.00026193808 -0.00030027062 -0.00035608301 -516.0268 0 Loop time of 1.22815 on 1 procs for 586 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.024809189 -516.026796271 -516.026796271 Force two-norm initial, final = 0.836032 4.23572e-07 Force max component initial, final = 0.643518 2.81237e-07 Final line search alpha, max atom move = 1 2.81237e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0549 | 1.0549 | 1.0549 | 0.0 | 85.89 Neigh | 0.086664 | 0.086664 | 0.086664 | 0.0 | 7.06 Comm | 0.033995 | 0.033995 | 0.033995 | 0.0 | 2.77 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.05 Other | | 0.0518 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 628304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628304 -515.96513 -515.96513 344.60156 -260.98798 424.27564 870.51703 -515.96513 0 628400 -515.9673 -515.9673 4.522354 8.7913508 -10.584175 15.359886 -515.9673 0 628500 -515.96732 -515.96732 0.063550569 -1.2921971 0.78620987 0.69663892 -515.96732 0 628600 -515.96732 -515.96732 0.28218437 0.88825712 0.728086 -0.76979 -515.96732 0 628700 -515.96732 -515.96732 -0.0016329083 -0.012600109 0.0067114362 0.00098994749 -515.96732 0 628750 -515.96732 -515.96732 -0.00025218752 -0.010821351 -0.0058652379 0.015930026 -515.96732 0 Loop time of 0.929294 on 1 procs for 446 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.965129907 -515.967315308 -515.967315308 Force two-norm initial, final = 0.823472 1.6155e-05 Force max component initial, final = 0.687709 1.2584e-05 Final line search alpha, max atom move = 1 1.2584e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80198 | 0.80198 | 0.80198 | 0.0 | 86.30 Neigh | 0.058168 | 0.058168 | 0.058168 | 0.0 | 6.26 Comm | 0.014402 | 0.014402 | 0.014402 | 0.0 | 1.55 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.05 Other | | 0.05419 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 628750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628750 -515.91295 -515.91295 356.59204 -108.37668 350.8889 827.26389 -515.91295 0 628800 -515.91478 -515.91478 6.9792377 11.337049 7.0725556 2.5281083 -515.91478 0 628900 -515.91486 -515.91486 1.8303482 1.0296414 0.96610689 3.4952963 -515.91486 0 629000 -515.91486 -515.91486 0.32927429 0.64999109 0.28504201 0.05278977 -515.91486 0 629100 -515.91486 -515.91486 0.16808919 0.41801931 0.12779679 -0.041548521 -515.91486 0 629126 -515.91486 -515.91486 0.03463292 0.028189429 0.03626611 0.03944322 -515.91486 0 Loop time of 0.833954 on 1 procs for 376 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.9129482 -515.914863042 -515.914863042 Force two-norm initial, final = 0.744779 6.62808e-05 Force max component initial, final = 0.653671 3.11657e-05 Final line search alpha, max atom move = 1 3.11657e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69052 | 0.69052 | 0.69052 | 0.0 | 82.80 Neigh | 0.063636 | 0.063636 | 0.063636 | 0.0 | 7.63 Comm | 0.013174 | 0.013174 | 0.013174 | 0.0 | 1.58 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.05 Other | | 0.06611 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 629126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629126 -515.87388 -515.87388 324.70194 6.5644103 265.83632 701.70509 -515.87388 0 629200 -515.87519 -515.87519 30.358671 58.546424 39.769182 -7.2395929 -515.87519 0 629300 -515.87521 -515.87521 2.0430343 1.1027263 3.7935299 1.2328467 -515.87521 0 629400 -515.87521 -515.87521 0.13200164 0.065531312 0.18743622 0.14303738 -515.87521 0 629500 -515.87521 -515.87521 -0.15129326 -0.22669174 -0.21279498 -0.014393056 -515.87521 0 629600 -515.87521 -515.87521 -0.00012672777 8.7096222e-05 -0.00067258454 0.00020530499 -515.87521 0 629618 -515.87521 -515.87521 5.4370021e-05 -0.000406808 -0.0006770656 0.0012469837 -515.87521 0 Loop time of 0.952468 on 1 procs for 492 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.873883179 -515.875206864 -515.875206864 Force two-norm initial, final = 0.616808 1.17096e-06 Force max component initial, final = 0.554578 9.85523e-07 Final line search alpha, max atom move = 1 9.85523e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79925 | 0.79925 | 0.79925 | 0.0 | 83.91 Neigh | 0.034409 | 0.034409 | 0.034409 | 0.0 | 3.61 Comm | 0.053891 | 0.053891 | 0.053891 | 0.0 | 5.66 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.05 Other | | 0.0643 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 629618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629618 -515.84863 -515.84863 193.82727 -68.846092 163.1963 487.13159 -515.84863 0 629700 -515.84921 -515.84921 -5.3992941 -28.190752 3.899457 8.0934125 -515.84921 0 629800 -515.84922 -515.84922 -0.86128614 -0.27002249 -2.0548041 -0.25903183 -515.84922 0 629900 -515.84922 -515.84922 -0.40100818 -0.0095931527 -1.2626559 0.069224506 -515.84922 0 630000 -515.84922 -515.84922 0.44627716 0.40261015 -0.012851082 0.94907241 -515.84922 0 630100 -515.84922 -515.84922 -0.0062632055 -0.0019951079 -0.00629074 -0.010503769 -515.84922 0 630118 -515.84922 -515.84922 -0.0061365806 -0.0061378535 -0.005342122 -0.0069297663 -515.84922 0 Loop time of 0.998682 on 1 procs for 500 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.84863431 -515.84921904 -515.84921904 Force two-norm initial, final = 0.423731 8.54207e-06 Force max component initial, final = 0.38507 5.47771e-06 Final line search alpha, max atom move = 1 5.47771e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85695 | 0.85695 | 0.85695 | 0.0 | 85.81 Neigh | 0.030169 | 0.030169 | 0.030169 | 0.0 | 3.02 Comm | 0.030879 | 0.030879 | 0.030879 | 0.0 | 3.09 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.05 Other | | 0.08004 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 630118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630118 -515.83536 -515.83536 97.976319 -59.85468 74.291624 279.49201 -515.83536 0 630200 -515.83551 -515.83551 -3.9242689 -8.2628777 -7.1889528 3.6790238 -515.83551 0 630300 -515.83551 -515.83551 -0.24117977 -0.29235275 -0.1504193 -0.28076727 -515.83551 0 630400 -515.83551 -515.83551 0.003732646 0.0046499884 -0.0045742428 0.011122192 -515.83551 0 630500 -515.83551 -515.83551 -0.00025784552 -7.6737e-05 -0.00054369271 -0.00015310686 -515.83551 0 630509 -515.83551 -515.83551 0.0010121227 0.0010480836 0.0011556682 0.00083261642 -515.83551 0 Loop time of 0.763123 on 1 procs for 391 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.835359894 -515.835513887 -515.835513887 Force two-norm initial, final = 0.238634 1.44368e-06 Force max component initial, final = 0.22096 9.13702e-07 Final line search alpha, max atom move = 1 9.13702e-07 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64297 | 0.64297 | 0.64297 | 0.0 | 84.26 Neigh | 0.042733 | 0.042733 | 0.042733 | 0.0 | 5.60 Comm | 0.027976 | 0.027976 | 0.027976 | 0.0 | 3.67 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.05 Other | | 0.04898 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630509 -515.8343 -515.8343 40.540314 35.519312 -5.4950367 91.596667 -515.8343 0 630600 -515.83431 -515.83431 -0.31596677 -0.35306335 -0.18074348 -0.41409348 -515.83431 0 630700 -515.83431 -515.83431 0.0071700381 0.0073296725 0.0081870542 0.0059933875 -515.83431 0 630779 -515.83431 -515.83431 6.0466681e-05 0.0002487036 -0.00021049107 0.00014318751 -515.83431 0 Loop time of 0.542112 on 1 procs for 270 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.834299448 -515.834309742 -515.834309742 Force two-norm initial, final = 0.0786331 2.82903e-07 Force max component initial, final = 0.0724187 1.96634e-07 Final line search alpha, max atom move = 1 1.96634e-07 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49666 | 0.49666 | 0.49666 | 0.0 | 91.62 Neigh | 0.0015323 | 0.0015323 | 0.0015323 | 0.0 | 0.28 Comm | 0.019646 | 0.019646 | 0.019646 | 0.0 | 3.62 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.06 Other | | 0.02388 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 630779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630779 -515.84516 -515.84516 -12.861544 129.42699 -82.315884 -85.695733 -515.84516 0 630800 -515.84526 -515.84526 -0.16790717 7.2840999 1.5576939 -9.3455153 -515.84526 0 630900 -515.84527 -515.84527 0.88507034 0.17145136 1.8375916 0.64616802 -515.84527 0 631000 -515.84527 -515.84527 0.05461516 0.080912265 0.017089603 0.065843611 -515.84527 0 631100 -515.84527 -515.84527 0.0037992782 0.0061256949 0.0074441472 -0.0021720074 -515.84527 0 631200 -515.84527 -515.84527 -1.6178778e-08 -2.2424856e-07 2.5800217e-07 -8.2289937e-08 -515.84527 0 631300 -515.84527 -515.84527 2.7040238e-08 1.9015191e-08 6.4249595e-08 -2.1440716e-09 -515.84527 0 631322 -515.84527 -515.84527 -1.733825e-09 1.6223011e-10 5.3118981e-10 -5.8948948e-09 -515.84527 0 Loop time of 0.932796 on 1 procs for 543 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.845163825 -515.845269825 -515.845269825 Force two-norm initial, final = 0.150461 5.41984e-12 Force max component initial, final = 0.102331 4.66084e-12 Final line search alpha, max atom move = 1 4.66084e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81522 | 0.81522 | 0.81522 | 0.0 | 87.40 Neigh | 0.010834 | 0.010834 | 0.010834 | 0.0 | 1.16 Comm | 0.015349 | 0.015349 | 0.015349 | 0.0 | 1.65 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.06 Other | | 0.0907 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631322 -515.86828 -515.86828 -144.56766 27.460152 -170.73053 -290.43261 -515.86828 0 631400 -515.86878 -515.86878 -2.4537207 -0.7949758 -13.980634 7.4144473 -515.86878 0 631500 -515.86879 -515.86879 -0.67454858 -0.53975762 -1.0091216 -0.4747665 -515.86879 0 631600 -515.86879 -515.86879 0.037618246 0.028075803 0.23287439 -0.14809546 -515.86879 0 631700 -515.86879 -515.86879 -3.5082429e-05 0.001425356 -0.012181595 0.010650992 -515.86879 0 631785 -515.86879 -515.86879 -0.00030133121 -0.00011298499 -0.00018047334 -0.00061053531 -515.86879 0 Loop time of 0.945145 on 1 procs for 463 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.868277634 -515.868786413 -515.868786413 Force two-norm initial, final = 0.291533 5.14197e-07 Force max component initial, final = 0.229626 4.82704e-07 Final line search alpha, max atom move = 1 4.82704e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7271 | 0.7271 | 0.7271 | 0.0 | 76.93 Neigh | 0.078995 | 0.078995 | 0.078995 | 0.0 | 8.36 Comm | 0.030539 | 0.030539 | 0.030539 | 0.0 | 3.23 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Modify | 0.016141 | 0.016141 | 0.016141 | 0.0 | 1.71 Other | | 0.0923 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 631785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631785 -515.90474 -515.90474 -227.44292 27.601797 -258.75144 -451.17911 -515.90474 0 631800 -515.90568 -515.90568 -123.95449 -100.71148 -117.30958 -153.8424 -515.90568 0 631900 -515.90582 -515.90582 -0.63286755 1.1733316 -0.20440375 -2.8675305 -515.90582 0 632000 -515.90582 -515.90582 -0.65995514 -0.49526193 -0.73343205 -0.75117145 -515.90582 0 632100 -515.90582 -515.90582 -0.07128148 -0.039523142 -0.063706165 -0.11061513 -515.90582 0 632200 -515.90582 -515.90582 0.00068551085 0.00066050187 0.00085030533 0.00054572534 -515.90582 0 632257 -515.90582 -515.90582 -1.3088968e-05 -4.4224687e-05 -4.8173791e-05 5.3131575e-05 -515.90582 0 Loop time of 0.757347 on 1 procs for 472 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.904736009 -515.905818992 -515.905818992 Force two-norm initial, final = 0.442301 6.8763e-08 Force max component initial, final = 0.356682 4.20029e-08 Final line search alpha, max atom move = 1 4.20029e-08 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63005 | 0.63005 | 0.63005 | 0.0 | 83.19 Neigh | 0.02917 | 0.02917 | 0.02917 | 0.0 | 3.85 Comm | 0.028761 | 0.028761 | 0.028761 | 0.0 | 3.80 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.06 Other | | 0.06883 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 632257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632257 -515.9515 -515.9515 -216.91002 186.52573 -324.26625 -512.98955 -515.9515 0 632300 -515.95285 -515.95285 -4.0133674 -5.522894 26.077284 -32.594493 -515.95285 0 632400 -515.9529 -515.9529 3.6534341 2.4254719 3.5395734 4.995257 -515.9529 0 632500 -515.9529 -515.9529 0.62322271 0.59869248 0.66654133 0.60443431 -515.9529 0 632600 -515.9529 -515.9529 -0.37277241 -0.64979952 -0.61547191 0.1469542 -515.9529 0 632700 -515.9529 -515.9529 -0.0020841428 -0.046148574 0.0049640118 0.034932134 -515.9529 0 632800 -515.9529 -515.9529 -0.0007583534 -0.00066380383 -0.0017072899 9.6033561e-05 -515.9529 0 632900 -515.9529 -515.9529 -1.9674835e-05 0.00010314598 -0.00011813814 -4.4032341e-05 -515.9529 0 633000 -515.9529 -515.9529 -1.0378662e-06 7.6263746e-06 -9.2117229e-06 -1.5282505e-06 -515.9529 0 633066 -515.9529 -515.9529 5.3337502e-09 6.6914013e-09 3.3451684e-09 5.9646809e-09 -515.9529 0 Loop time of 1.55062 on 1 procs for 809 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.951504945 -515.952902234 -515.952902234 Force two-norm initial, final = 0.533675 1.08957e-11 Force max component initial, final = 0.405479 5.28767e-12 Final line search alpha, max atom move = 1 5.28767e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3054 | 1.3054 | 1.3054 | 0.0 | 84.18 Neigh | 0.02132 | 0.02132 | 0.02132 | 0.0 | 1.37 Comm | 0.039012 | 0.039012 | 0.039012 | 0.0 | 2.52 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.06 Other | | 0.1839 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633066 -516.00197 -516.00197 -174.86113 324.04101 -374.6525 -473.9719 -516.00197 0 633100 -516.00326 -516.00326 -57.072413 -94.654756 -13.722962 -62.839523 -516.00326 0 633200 -516.00333 -516.00333 -7.9391538 -3.5261555 -14.539989 -5.751317 -516.00333 0 633300 -516.00333 -516.00333 0.028968121 0.028884467 0.10420151 -0.046181616 -516.00333 0 633400 -516.00333 -516.00333 -0.015912153 -0.02540212 0.00014376153 -0.0224781 -516.00333 0 633470 -516.00333 -516.00333 0.0003501258 0.00047885304 0.00022797266 0.0003435517 -516.00333 0 Loop time of 0.814047 on 1 procs for 404 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.001974773 -516.003333484 -516.003333484 Force two-norm initial, final = 0.571013 6.04695e-07 Force max component initial, final = 0.374578 3.7832e-07 Final line search alpha, max atom move = 1 3.7832e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.658 | 0.658 | 0.658 | 0.0 | 80.83 Neigh | 0.031908 | 0.031908 | 0.031908 | 0.0 | 3.92 Comm | 0.027874 | 0.027874 | 0.027874 | 0.0 | 3.42 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.01 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.05 Other | | 0.09576 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633470 -516.04753 -516.04753 -100.53876 438.07776 -410.68217 -329.01187 -516.04753 0 633500 -516.0484 -516.0484 -34.059584 -58.140599 80.798946 -124.8371 -516.0484 0 633600 -516.04845 -516.04845 5.7118338 3.3016899 8.5943458 5.2394657 -516.04845 0 633700 -516.04846 -516.04846 1.2440971 -0.068657078 2.0459567 1.7549918 -516.04846 0 633800 -516.04846 -516.04846 0.92671005 0.97533292 1.2578459 0.5469513 -516.04846 0 633900 -516.04846 -516.04846 -0.039944981 -0.048939119 -0.048667937 -0.022227888 -516.04846 0 633973 -516.04846 -516.04846 0.00011280687 0.00040927235 -0.00038519247 0.00031434072 -516.04846 0 Loop time of 0.527687 on 1 procs for 503 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.047530838 -516.048455912 -516.048455912 Force two-norm initial, final = 0.561822 7.94898e-07 Force max component initial, final = 0.346163 3.23302e-07 Final line search alpha, max atom move = 1 3.23302e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43269 | 0.43269 | 0.43269 | 0.0 | 82.00 Neigh | 0.038345 | 0.038345 | 0.038345 | 0.0 | 7.27 Comm | 0.014483 | 0.014483 | 0.014483 | 0.0 | 2.74 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.09 Other | | 0.0416 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633973 -516.0775 -516.0775 -68.81182 474.16681 -443.27693 -237.32534 -516.0775 0 634000 -516.07793 -516.07793 18.247108 25.179819 7.5515734 22.009931 -516.07793 0 634100 -516.07797 -516.07797 -0.42958595 0.22529126 -0.40341644 -1.1106327 -516.07797 0 634200 -516.07797 -516.07797 -0.063775979 -0.12663747 0.23401458 -0.29870504 -516.07797 0 634300 -516.07797 -516.07797 -0.029254415 -0.11423927 0.14842713 -0.12195111 -516.07797 0 634400 -516.07797 -516.07797 -1.107045e-06 0.00079849858 0.00060810769 -0.0014099274 -516.07797 0 634449 -516.07797 -516.07797 -1.4463432e-05 -1.9349507e-05 -1.4037409e-05 -1.000338e-05 -516.07797 0 Loop time of 0.895957 on 1 procs for 476 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.077504739 -516.077971801 -516.077971801 Force two-norm initial, final = 0.554992 2.7824e-08 Force max component initial, final = 0.374648 1.52837e-08 Final line search alpha, max atom move = 1 1.52837e-08 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71681 | 0.71681 | 0.71681 | 0.0 | 80.01 Neigh | 0.014284 | 0.014284 | 0.014284 | 0.0 | 1.59 Comm | 0.042524 | 0.042524 | 0.042524 | 0.0 | 4.75 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.06 Other | | 0.1217 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634449 -516.08215 -516.08215 -8.369258 465.7121 -447.90152 -42.918357 -516.08215 0 634500 -516.08224 -516.08224 -3.6441764 -2.5944122 -1.6766071 -6.66151 -516.08224 0 634600 -516.08224 -516.08224 1.2893515 0.71982175 1.337332 1.8109007 -516.08224 0 634700 -516.08224 -516.08224 0.24768838 0.40983666 0.099172356 0.23405613 -516.08224 0 634800 -516.08224 -516.08224 0.050506098 0.06515717 0.066424708 0.019936414 -516.08224 0 634900 -516.08224 -516.08224 -0.00021899913 -8.8677863e-05 -0.00072181997 0.00015350043 -516.08224 0 634949 -516.08224 -516.08224 8.9379511e-05 0.00019043818 -0.00011597161 0.00019367196 -516.08224 0 Loop time of 0.925643 on 1 procs for 500 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.082148755 -516.08224007 -516.08224007 Force two-norm initial, final = 0.511792 8.92002e-07 Force max component initial, final = 0.367946 1.73317e-07 Final line search alpha, max atom move = 1 1.73317e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79619 | 0.79619 | 0.79619 | 0.0 | 86.02 Neigh | 0.0015593 | 0.0015593 | 0.0015593 | 0.0 | 0.17 Comm | 0.013213 | 0.013213 | 0.013213 | 0.0 | 1.43 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.05 Other | | 0.1141 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634949 -516.05262 -516.05262 42.289333 389.41952 -431.22408 168.67256 -516.05262 0 635000 -516.05299 -516.05299 4.8028978 10.955669 -11.671356 15.12438 -516.05299 0 635100 -516.053 -516.053 -0.328357 -0.063187656 -1.0412922 0.1194089 -516.053 0 635200 -516.053 -516.053 0.16272588 0.056760603 0.12863657 0.30278046 -516.053 0 635300 -516.053 -516.053 0.0026220586 -0.00073582224 0.0029096251 0.0056923728 -516.053 0 635302 -516.053 -516.053 0.00034190193 0.010121294 -0.016928136 0.0078325481 -516.053 0 Loop time of 0.611003 on 1 procs for 353 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.052619983 -516.053001288 -516.053001288 Force two-norm initial, final = 0.488052 1.69497e-05 Force max component initial, final = 0.340696 1.33777e-05 Final line search alpha, max atom move = 1 1.33777e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50941 | 0.50941 | 0.50941 | 0.0 | 83.37 Neigh | 0.028421 | 0.028421 | 0.028421 | 0.0 | 4.65 Comm | 0.010694 | 0.010694 | 0.010694 | 0.0 | 1.75 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.07 Other | | 0.06197 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 635302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635302 -515.9847 -515.9847 213.66709 336.94288 -367.67934 671.73773 -515.9847 0 635400 -515.98696 -515.98696 -6.56333 12.595698 -28.577576 -3.7081126 -515.98696 0 635500 -515.98698 -515.98698 0.52247939 0.27721651 0.6878941 0.60232755 -515.98698 0 635600 -515.98698 -515.98698 0.14606318 -0.040111404 -0.21583093 0.69413187 -515.98698 0 635700 -515.98698 -515.98698 0.018046354 0.18985268 -0.067583448 -0.068130167 -515.98698 0 635720 -515.98698 -515.98698 -0.014147357 -0.011019867 -0.021480298 -0.0099419049 -515.98698 0 Loop time of 0.475012 on 1 procs for 418 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.984703025 -515.986975516 -515.986975516 Force two-norm initial, final = 0.703418 2.33616e-05 Force max component initial, final = 0.530737 1.69772e-05 Final line search alpha, max atom move = 1 1.69772e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37041 | 0.37041 | 0.37041 | 0.0 | 77.98 Neigh | 0.035683 | 0.035683 | 0.035683 | 0.0 | 7.51 Comm | 0.030266 | 0.030266 | 0.030266 | 0.0 | 6.37 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.08 Other | | 0.03818 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 635720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635720 -515.88247 -515.88247 410.34308 270.68718 -270.92897 1231.271 -515.88247 0 635800 -515.88835 -515.88835 1.641522 20.017721 2.0682024 -17.161357 -515.88835 0 635900 -515.88839 -515.88839 -0.58512535 -1.3237263 1.9510032 -2.382653 -515.88839 0 636000 -515.8884 -515.8884 -0.45890319 -0.50640787 0.079066005 -0.9493677 -515.8884 0 636081 -515.8884 -515.8884 -0.00018667726 0.01765836 -0.013466635 -0.0047517569 -515.8884 0 Loop time of 0.761312 on 1 procs for 361 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.882472338 -515.888395606 -515.888395606 Force two-norm initial, final = 1.0878 1.98257e-05 Force max component initial, final = 0.972976 1.39584e-05 Final line search alpha, max atom move = 1 1.39584e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59186 | 0.59186 | 0.59186 | 0.0 | 77.74 Neigh | 0.065516 | 0.065516 | 0.065516 | 0.0 | 8.61 Comm | 0.024908 | 0.024908 | 0.024908 | 0.0 | 3.27 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.05 Other | | 0.07857 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 636081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636081 -515.75785 -515.75785 569.98047 193.91086 -163.42684 1679.4574 -515.75785 0 636100 -515.76642 -515.76642 -38.350382 -57.381477 -43.459419 -14.21025 -515.76642 0 636200 -515.76756 -515.76756 12.424387 15.775731 17.462788 4.0346413 -515.76756 0 636300 -515.76757 -515.76757 0.56129529 2.4624549 -0.87264173 0.094072655 -515.76757 0 636400 -515.76757 -515.76757 0.036788254 0.045960496 0.034057182 0.030347084 -515.76757 0 636500 -515.76757 -515.76757 0.0034725691 -0.0073477828 0.012569202 0.0051962885 -515.76757 0 636569 -515.76757 -515.76757 -6.4569862e-05 -4.3710121e-05 -3.9324436e-05 -0.00011067503 -515.76757 0 Loop time of 1.00901 on 1 procs for 488 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.757849986 -515.767573291 -515.767573291 Force two-norm initial, final = 1.42888 1.97035e-07 Force max component initial, final = 1.32754 8.74719e-08 Final line search alpha, max atom move = 1 8.74719e-08 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7664 | 0.7664 | 0.7664 | 0.0 | 75.96 Neigh | 0.08446 | 0.08446 | 0.08446 | 0.0 | 8.37 Comm | 0.031694 | 0.031694 | 0.031694 | 0.0 | 3.14 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.05 Other | | 0.1258 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 636569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636569 -515.62427 -515.62427 665.21223 135.01287 -73.116239 1933.7401 -515.62427 0 636600 -515.63577 -515.63577 155.4509 369.10783 -193.35497 290.59986 -515.63577 0 636700 -515.6364 -515.6364 14.096891 14.097915 -22.938483 51.131241 -515.6364 0 636800 -515.63641 -515.63641 -4.6130145 -8.1049136 -8.159482 2.4253519 -515.63641 0 636900 -515.63641 -515.63641 2.3844164 2.926819 0.12862703 4.0978032 -515.63641 0 637000 -515.63641 -515.63641 0.0053642693 0.003238723 0.0038707646 0.0089833203 -515.63641 0 637100 -515.63641 -515.63641 0.00010729295 0.00061365554 0.00028775229 -0.00057952896 -515.63641 0 637181 -515.63641 -515.63641 -3.0100403e-06 -3.4552109e-06 -3.1906223e-06 -2.3842876e-06 -515.63641 0 Loop time of 0.730086 on 1 procs for 612 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.624270024 -515.636414041 -515.636414041 Force two-norm initial, final = 1.63015 5.32421e-09 Force max component initial, final = 1.52914 2.73384e-09 Final line search alpha, max atom move = 1 2.73384e-09 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57857 | 0.57857 | 0.57857 | 0.0 | 79.25 Neigh | 0.078108 | 0.078108 | 0.078108 | 0.0 | 10.70 Comm | 0.019413 | 0.019413 | 0.019413 | 0.0 | 2.66 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.08 Other | | 0.05328 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 637181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637181 -515.49242 -515.49242 666.18536 11.130006 -40.710124 2028.1362 -515.49242 0 637200 -515.5037 -515.5037 -37.771296 -153.26614 -46.081752 86.034009 -515.5037 0 637300 -515.50515 -515.50515 -52.303694 -73.405439 -28.6426 -54.863044 -515.50515 0 637400 -515.50521 -515.50521 1.3889851 12.640928 -1.5048074 -6.969165 -515.50521 0 637500 -515.50521 -515.50521 0.86894897 1.7221564 -1.8724419 2.7571324 -515.50521 0 637600 -515.50521 -515.50521 -0.031270327 -0.0046400416 -0.03256735 -0.056603591 -515.50521 0 637651 -515.50521 -515.50521 0.00026835609 0.00089789393 -0.00055107724 0.00045825157 -515.50521 0 Loop time of 0.942073 on 1 procs for 470 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.492421464 -515.505210322 -515.505210322 Force two-norm initial, final = 1.70127 2.44861e-06 Force max component initial, final = 1.60453 7.10795e-07 Final line search alpha, max atom move = 1 7.10795e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73887 | 0.73887 | 0.73887 | 0.0 | 78.43 Neigh | 0.070192 | 0.070192 | 0.070192 | 0.0 | 7.45 Comm | 0.032103 | 0.032103 | 0.032103 | 0.0 | 3.41 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.05 Other | | 0.1003 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 637651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637651 -515.36848 -515.36848 670.06261 -23.125125 14.275348 2019.0376 -515.36848 0 637700 -515.38042 -515.38042 -14.035344 -32.218667 -9.9710713 0.083704919 -515.38042 0 637800 -515.38077 -515.38077 -2.9866349 -2.4290284 -3.5876777 -2.9431986 -515.38077 0 637900 -515.38077 -515.38077 1.5109268 -1.0834581 3.6209484 1.9952901 -515.38077 0 638000 -515.38077 -515.38077 0.3570337 -0.71641594 0.9255813 0.86193575 -515.38077 0 638100 -515.38077 -515.38077 0.39796277 0.74872896 0.29256524 0.15259412 -515.38077 0 638200 -515.38077 -515.38077 0.020725477 0.018948468 -0.022961438 0.066189402 -515.38077 0 638300 -515.38077 -515.38077 0.0054782144 -0.0072726462 0.012430997 0.011276293 -515.38077 0 638400 -515.38077 -515.38077 -0.0012867393 -0.00124435 -0.0012330625 -0.0013828053 -515.38077 0 638500 -515.38077 -515.38077 1.0851454e-06 2.3267588e-06 -3.8933628e-07 1.3180136e-06 -515.38077 0 638535 -515.38077 -515.38077 -6.5738198e-10 5.7968709e-09 -1.2651796e-08 4.8827791e-09 -515.38077 0 Loop time of 1.52586 on 1 procs for 884 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.368479002 -515.380771978 -515.380771978 Force two-norm initial, final = 1.69046 2.45396e-11 Force max component initial, final = 1.59809 1.00185e-11 Final line search alpha, max atom move = 1 1.00185e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1968 | 1.1968 | 1.1968 | 0.0 | 78.43 Neigh | 0.091623 | 0.091623 | 0.091623 | 0.0 | 6.00 Comm | 0.071649 | 0.071649 | 0.071649 | 0.0 | 4.70 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.06 Other | | 0.1647 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 638535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638535 -515.25623 -515.25623 578.41337 -143.23189 9.3842699 1869.0877 -515.25623 0 638600 -515.2664 -515.2664 11.418631 4.6747458 6.0902772 23.49087 -515.2664 0 638700 -515.26664 -515.26664 -0.44866636 -1.6419181 0.055005732 0.24091326 -515.26664 0 638800 -515.26664 -515.26664 -0.19179867 -0.69708984 0.23691043 -0.1152166 -515.26664 0 638900 -515.26664 -515.26664 -0.84690081 -0.9145143 -0.52376339 -1.1024247 -515.26664 0 638994 -515.26664 -515.26664 0.02631533 0.016884856 0.018847921 0.043213214 -515.26664 0 Loop time of 0.734026 on 1 procs for 459 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.25623089 -515.266638828 -515.266638828 Force two-norm initial, final = 1.56713 6.16073e-05 Force max component initial, final = 1.48012 3.4217e-05 Final line search alpha, max atom move = 1 3.4217e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59193 | 0.59193 | 0.59193 | 0.0 | 80.64 Neigh | 0.043983 | 0.043983 | 0.043983 | 0.0 | 5.99 Comm | 0.034904 | 0.034904 | 0.034904 | 0.0 | 4.76 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.06 Other | | 0.06267 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 638994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638994 -515.25686 -515.25686 22.376385 1.0563338 -56.451405 122.52423 -515.25686 0 639000 -515.2569 -515.2569 7.5203206 11.105224 6.7776059 4.6781318 -515.2569 0 639100 -515.25691 -515.25691 0.85921433 1.1221759 0.67503344 0.78043369 -515.25691 0 639200 -515.25691 -515.25691 0.96215221 1.1158768 1.7022855 0.068294356 -515.25691 0 639300 -515.25691 -515.25691 0.648149 1.4745705 0.072643559 0.39723296 -515.25691 0 639400 -515.25692 -515.25692 0.090824222 -0.21872746 0.18273065 0.30846948 -515.25692 0 639500 -515.25692 -515.25692 0.0025805124 0.0014168476 0.0030755805 0.003249109 -515.25692 0 639587 -515.25692 -515.25692 -0.00064738029 -0.0010711751 -0.00033858747 -0.00053237833 -515.25692 0 Loop time of 1.15377 on 1 procs for 593 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.256863658 -515.256915121 -515.256915121 Force two-norm initial, final = 0.112078 9.8786e-07 Force max component initial, final = 0.0970694 8.48653e-07 Final line search alpha, max atom move = 1 8.48653e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0428 | 1.0428 | 1.0428 | 0.0 | 90.38 Neigh | 0.0080235 | 0.0080235 | 0.0080235 | 0.0 | 0.70 Comm | 0.035032 | 0.035032 | 0.035032 | 0.0 | 3.04 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.06 Other | | 0.0671 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 639587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639587 -515.14626 -515.14626 538.02374 -134.73641 36.440431 1712.3672 -515.14626 0 639600 -515.15337 -515.15337 -508.54608 -155.44146 -612.08971 -758.10706 -515.15337 0 639700 -515.15488 -515.15488 -10.351683 -10.730302 -21.352159 1.0274117 -515.15488 0 639800 -515.15491 -515.15491 -1.8130421 3.7543712 -3.4895218 -5.7039756 -515.15491 0 639900 -515.15491 -515.15491 0.11672186 0.10356102 0.030669879 0.21593468 -515.15491 0 640000 -515.15491 -515.15491 0.036538773 0.1902848 -0.22989936 0.14923088 -515.15491 0 640052 -515.15491 -515.15491 0.031836696 0.039008321 0.05002337 0.0064783989 -515.15491 0 Loop time of 0.958251 on 1 procs for 465 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.146258914 -515.154907744 -515.154907744 Force two-norm initial, final = 1.43468 6.19156e-05 Force max component initial, final = 1.35665 3.96465e-05 Final line search alpha, max atom move = 1 3.96465e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75611 | 0.75611 | 0.75611 | 0.0 | 78.91 Neigh | 0.050324 | 0.050324 | 0.050324 | 0.0 | 5.25 Comm | 0.041594 | 0.041594 | 0.041594 | 0.0 | 4.34 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.06 Other | | 0.1095 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 640052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640052 -515.06083 -515.06083 486.35302 -107.84907 63.524128 1503.384 -515.06083 0 640100 -515.06726 -515.06726 -5.1421692 6.0318539 -16.472861 -4.9855004 -515.06726 0 640200 -515.06751 -515.06751 0.2471098 11.183596 0.25250225 -10.694769 -515.06751 0 640300 -515.06751 -515.06751 1.6024489 3.3825676 1.7957594 -0.37098017 -515.06751 0 640400 -515.06751 -515.06751 0.2616824 0.42280036 0.47252881 -0.11028198 -515.06751 0 640500 -515.06751 -515.06751 0.0014214911 0.00094541363 0.0015429448 0.0017761149 -515.06751 0 640600 -515.06751 -515.06751 0.00014714924 0.00027956065 0.00077120802 -0.00060932093 -515.06751 0 640700 -515.06751 -515.06751 3.4132701e-08 -3.7068626e-08 -9.0279893e-09 1.4849472e-07 -515.06751 0 640770 -515.06751 -515.06751 3.0455729e-07 -3.6772214e-07 7.4011587e-07 5.4127813e-07 -515.06751 0 Loop time of 1.60264 on 1 procs for 718 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.060827595 -515.067509398 -515.067509398 Force two-norm initial, final = 1.25886 7.86467e-10 Force max component initial, final = 1.19158 5.86816e-10 Final line search alpha, max atom move = 1 5.86816e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3825 | 1.3825 | 1.3825 | 0.0 | 86.27 Neigh | 0.052729 | 0.052729 | 0.052729 | 0.0 | 3.29 Comm | 0.024228 | 0.024228 | 0.024228 | 0.0 | 1.51 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.05 Other | | 0.1421 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640770 -514.99071 -514.99071 433.80591 -63.781475 87.36009 1277.8391 -514.99071 0 640800 -514.99513 -514.99513 -32.60638 -34.98482 24.823388 -87.657707 -514.99513 0 640900 -514.99557 -514.99557 -15.22395 -7.0230639 -29.69414 -8.9546464 -514.99557 0 641000 -514.99558 -514.99558 -0.97478753 -1.0417698 -1.15764 -0.72495287 -514.99558 0 641100 -514.99558 -514.99558 0.0038614059 -0.0069997341 0.013929648 0.0046543033 -514.99558 0 641200 -514.99558 -514.99558 -0.00038798222 -0.00053394099 -0.00031041634 -0.00031958932 -514.99558 0 641231 -514.99558 -514.99558 2.1381912e-05 0.0002247601 0.00014425989 -0.00030487425 -514.99558 0 Loop time of 0.822347 on 1 procs for 461 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.990712443 -514.995575889 -514.995575889 Force two-norm initial, final = 1.06953 3.2909e-07 Force max component initial, final = 1.01321 2.41736e-07 Final line search alpha, max atom move = 1 2.41736e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6087 | 0.6087 | 0.6087 | 0.0 | 74.02 Neigh | 0.13921 | 0.13921 | 0.13921 | 0.0 | 16.93 Comm | 0.016727 | 0.016727 | 0.016727 | 0.0 | 2.03 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.06 Other | | 0.05711 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641231 -514.93579 -514.93579 344.46259 -22.184351 35.258324 1020.3138 -514.93579 0 641300 -514.93884 -514.93884 25.530174 28.68063 34.636324 13.273569 -514.93884 0 641400 -514.93891 -514.93891 1.2699029 1.7724282 3.6831043 -1.6458239 -514.93891 0 641500 -514.93892 -514.93892 0.55368132 0.71831272 0.47862587 0.46410538 -514.93892 0 641600 -514.93892 -514.93892 0.036625174 -0.032259533 0.061392475 0.080742581 -514.93892 0 641700 -514.93892 -514.93892 0.027158927 0.018258044 0.047276364 0.015942372 -514.93892 0 641800 -514.93892 -514.93892 0.011815316 0.017478742 0.0085027503 0.0094644556 -514.93892 0 641863 -514.93892 -514.93892 -0.0052616491 -0.0069026514 -0.0019734903 -0.0069088057 -514.93892 0 Loop time of 0.860109 on 1 procs for 632 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.935788456 -514.938917547 -514.938917547 Force two-norm initial, final = 0.851654 7.94842e-06 Force max component initial, final = 0.809304 5.47996e-06 Final line search alpha, max atom move = 1 5.47996e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68083 | 0.68083 | 0.68083 | 0.0 | 79.16 Neigh | 0.0864 | 0.0864 | 0.0864 | 0.0 | 10.05 Comm | 0.025567 | 0.025567 | 0.025567 | 0.0 | 2.97 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.09 Other | | 0.06644 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 136 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 : 641863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641863 -514.89545 -514.89545 294.84159 44.590138 46.954578 792.98007 -514.89545 0 641900 -514.89723 -514.89723 -25.218634 18.354821 -59.87415 -34.136575 -514.89723 0 642000 -514.89736 -514.89736 0.015040242 1.7669563 -2.9018813 1.1800457 -514.89736 0 642100 -514.89737 -514.89737 -0.59674926 -0.46594491 -0.73712971 -0.58717316 -514.89737 0 642200 -514.89737 -514.89737 0.010316474 0.020336678 0.0096851471 0.00092759686 -514.89737 0 642300 -514.89737 -514.89737 -0.0075719059 -0.0072629432 -0.0092267538 -0.0062260207 -514.89737 0 642400 -514.89737 -514.89737 -5.4321926e-07 5.7947432e-06 1.7342332e-06 -9.1586341e-06 -514.89737 0 642500 -514.89737 -514.89737 -5.5626213e-08 -3.3565083e-08 -7.4136906e-08 -5.9176651e-08 -514.89737 0 642515 -514.89737 -514.89737 5.5433691e-09 4.6375431e-09 5.2390813e-09 6.7534829e-09 -514.89737 0 Loop time of 0.882497 on 1 procs for 652 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.895447786 -514.897365704 -514.897365704 Force two-norm initial, final = 0.663131 9.90661e-12 Force max component initial, final = 0.629165 5.35843e-12 Final line search alpha, max atom move = 1 5.35843e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70644 | 0.70644 | 0.70644 | 0.0 | 80.05 Neigh | 0.046265 | 0.046265 | 0.046265 | 0.0 | 5.24 Comm | 0.041667 | 0.041667 | 0.041667 | 0.0 | 4.72 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.08 Other | | 0.08729 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 642515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642515 -514.87013 -514.87013 246.32553 122.79989 46.994444 569.18225 -514.87013 0 642600 -514.87112 -514.87112 -35.880893 -14.240044 -46.624195 -46.778439 -514.87112 0 642700 -514.87113 -514.87113 -2.3904376 -3.2196273 -0.20855508 -3.7431304 -514.87113 0 642800 -514.87113 -514.87113 -0.014648613 -0.00094650062 -0.067749768 0.02475043 -514.87113 0 642900 -514.87113 -514.87113 3.2779746e-05 -8.9527305e-06 -3.6057797e-05 0.00014334976 -514.87113 0 642916 -514.87113 -514.87113 1.4997988e-05 0.00010780082 -7.0498369e-05 7.6915106e-06 -514.87113 0 Loop time of 0.927416 on 1 procs for 401 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.870131411 -514.871127651 -514.871127651 Force two-norm initial, final = 0.485638 1.48066e-07 Force max component initial, final = 0.45171 8.55654e-08 Final line search alpha, max atom move = 1 8.55654e-08 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73625 | 0.73625 | 0.73625 | 0.0 | 79.39 Neigh | 0.057389 | 0.057389 | 0.057389 | 0.0 | 6.19 Comm | 0.023466 | 0.023466 | 0.023466 | 0.0 | 2.53 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.05 Other | | 0.1097 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 642916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642916 -514.85766 -514.85766 72.670543 -32.014003 -10.171463 260.1971 -514.85766 0 643000 -514.85787 -514.85787 -1.1778189 1.061327 1.7906886 -6.3854723 -514.85787 0 643100 -514.85787 -514.85787 -0.078330931 -0.4082413 0.27380652 -0.10055802 -514.85787 0 643200 -514.85787 -514.85787 -0.23997233 0.76622267 -0.85327114 -0.63286853 -514.85787 0 643300 -514.85787 -514.85787 -0.00065524998 -0.0004247818 -0.0012178374 -0.00032313075 -514.85787 0 643400 -514.85787 -514.85787 -8.9424975e-06 -2.0762419e-05 -3.7232959e-05 3.1167886e-05 -514.85787 0 643470 -514.85787 -514.85787 -3.7526501e-06 -2.3841522e-06 -4.6446416e-06 -4.2291566e-06 -514.85787 0 Loop time of 1.25311 on 1 procs for 554 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.857655462 -514.857869469 -514.857869469 Force two-norm initial, final = 0.218692 6.83421e-09 Force max component initial, final = 0.206536 3.68701e-09 Final line search alpha, max atom move = 1 3.68701e-09 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0093 | 1.0093 | 1.0093 | 0.0 | 80.55 Neigh | 0.060394 | 0.060394 | 0.060394 | 0.0 | 4.82 Comm | 0.034735 | 0.034735 | 0.034735 | 0.0 | 2.77 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.05 Other | | 0.1479 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643470 -514.85559 -514.85559 12.223881 2.4914961 -9.727605 43.907753 -514.85559 0 643500 -514.8556 -514.8556 1.0448738 2.6806692 -0.21918166 0.67313389 -514.8556 0 643600 -514.8556 -514.8556 -0.0020338479 0.043964478 0.0088729453 -0.058938967 -514.8556 0 643606 -514.8556 -514.8556 0.025772765 0.024569924 0.029041262 0.023707107 -514.8556 0 Loop time of 0.318567 on 1 procs for 136 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.855591025 -514.855597244 -514.855597244 Force two-norm initial, final = 0.0374973 4.43932e-05 Force max component initial, final = 0.0348548 2.30539e-05 Final line search alpha, max atom move = 1 2.30539e-05 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29493 | 0.29493 | 0.29493 | 0.0 | 92.58 Neigh | 0.0040827 | 0.0040827 | 0.0040827 | 0.0 | 1.28 Comm | 0.0046821 | 0.0046821 | 0.0046821 | 0.0 | 1.47 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.05 Other | | 0.01465 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 643606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643606 -514.86422 -514.86422 -46.537661 36.629602 -9.3040235 -166.93856 -514.86422 0 643700 -514.86431 -514.86431 1.2165689 -1.3110418 3.0088815 1.9518669 -514.86431 0 643800 -514.86431 -514.86431 -0.084747554 0.53625919 -0.64843508 -0.14206676 -514.86431 0 643900 -514.86431 -514.86431 0.22893702 -0.13757726 0.50947643 0.31491187 -514.86431 0 644000 -514.86431 -514.86431 0.0012032337 -0.0094455739 0.00057985054 0.012475425 -514.86431 0 644093 -514.86431 -514.86431 -0.002135674 -0.0015658394 -0.0026129131 -0.0022282697 -514.86431 0 Loop time of 0.985926 on 1 procs for 487 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.864217929 -514.864309232 -514.864309232 Force two-norm initial, final = 0.142486 3.54182e-06 Force max component initial, final = 0.132521 2.07413e-06 Final line search alpha, max atom move = 1 2.07413e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84619 | 0.84619 | 0.84619 | 0.0 | 85.83 Neigh | 0.020213 | 0.020213 | 0.020213 | 0.0 | 2.05 Comm | 0.017948 | 0.017948 | 0.017948 | 0.0 | 1.82 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.05 Other | | 0.101 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 24 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 : 644093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644093 -514.88413 -514.88413 -158.71496 -35.530094 -27.057608 -413.55716 -514.88413 0 644100 -514.88451 -514.88451 -24.809616 -29.949974 -30.446608 -14.032264 -514.88451 0 644200 -514.8847 -514.8847 -2.9552105 -2.6267686 -3.4812829 -2.7575798 -514.8847 0 644300 -514.8847 -514.8847 -0.14002474 0.040646046 -0.23018527 -0.230535 -514.8847 0 644400 -514.8847 -514.8847 0.0035626095 0.0024294662 0.0046818666 0.0035764958 -514.8847 0 644471 -514.8847 -514.8847 0.00017094566 0.0094542581 -0.0058373536 -0.0031040675 -514.8847 0 Loop time of 0.799972 on 1 procs for 378 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.884127098 -514.88469719 -514.88469719 Force two-norm initial, final = 0.346716 9.19379e-06 Force max component initial, final = 0.328279 7.50375e-06 Final line search alpha, max atom move = 1 7.50375e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63512 | 0.63512 | 0.63512 | 0.0 | 79.39 Neigh | 0.070796 | 0.070796 | 0.070796 | 0.0 | 8.85 Comm | 0.024521 | 0.024521 | 0.024521 | 0.0 | 3.07 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.05 Other | | 0.06905 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 644471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644471 -514.91861 -514.91861 -264.00766 -65.011827 -72.187263 -654.82388 -514.91861 0 644500 -514.91991 -514.91991 -118.7682 -211.39245 -74.91767 -69.994494 -514.91991 0 644600 -514.92005 -514.92005 -0.74515665 0.041683172 0.51439902 -2.7915521 -514.92005 0 644700 -514.92006 -514.92006 -0.030701166 -0.06854592 0.061042758 -0.084600338 -514.92006 0 644800 -514.92006 -514.92006 4.4628301e-05 6.8370365e-05 2.9544693e-05 3.5969844e-05 -514.92006 0 644828 -514.92006 -514.92006 7.1827701e-05 6.4950191e-05 3.919064e-05 0.00011134227 -514.92006 0 Loop time of 0.745574 on 1 procs for 357 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.918608884 -514.920055389 -514.920055389 Force two-norm initial, final = 0.551673 1.37885e-07 Force max component initial, final = 0.519723 8.8368e-08 Final line search alpha, max atom move = 1 8.8368e-08 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59676 | 0.59676 | 0.59676 | 0.0 | 80.04 Neigh | 0.067143 | 0.067143 | 0.067143 | 0.0 | 9.01 Comm | 0.030473 | 0.030473 | 0.030473 | 0.0 | 4.09 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.06 Other | | 0.05062 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 644828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644828 -514.96826 -514.96826 -299.22079 5.2003847 -60.576952 -842.28579 -514.96826 0 644900 -514.97066 -514.97066 22.275425 84.367401 -54.462275 36.92115 -514.97066 0 645000 -514.9707 -514.9707 0.55774677 1.6716955 0.69933379 -0.69778898 -514.9707 0 645100 -514.9707 -514.9707 -0.014853952 -0.044139818 -0.049416232 0.048994194 -514.9707 0 645200 -514.9707 -514.9707 -0.035561063 -0.0494029 -0.026400654 -0.030879634 -514.9707 0 Loop time of 0.876293 on 1 procs for 372 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.968264632 -514.970702825 -514.970702825 Force two-norm initial, final = 0.704853 7.14122e-05 Force max component initial, final = 0.668357 3.91901e-05 Final line search alpha, max atom move = 1 3.91901e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7017 | 0.7017 | 0.7017 | 0.0 | 80.08 Neigh | 0.042515 | 0.042515 | 0.042515 | 0.0 | 4.85 Comm | 0.055367 | 0.055367 | 0.055367 | 0.0 | 6.32 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.05 Other | | 0.07617 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 645200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645200 -515.03279 -515.03279 -348.98432 56.972733 -69.840674 -1034.085 -515.03279 0 645300 -515.03653 -515.03653 -14.404818 -19.234256 2.7700815 -26.750279 -515.03653 0 645400 -515.03656 -515.03656 0.97405583 1.5604414 0.30526315 1.0564629 -515.03656 0 645500 -515.03656 -515.03656 0.97848472 1.1874302 0.51968555 1.2283385 -515.03656 0 645600 -515.03656 -515.03656 0.13855758 0.2002339 0.094912879 0.12052595 -515.03656 0 645669 -515.03656 -515.03656 0.10689044 0.010278296 0.16336114 0.14703188 -515.03656 0 Loop time of 1.01902 on 1 procs for 469 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.032789041 -515.036557446 -515.036557446 Force two-norm initial, final = 0.86682 0.000175173 Force max component initial, final = 0.820331 0.000129557 Final line search alpha, max atom move = 1 0.000129557 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82306 | 0.82306 | 0.82306 | 0.0 | 80.77 Neigh | 0.098818 | 0.098818 | 0.098818 | 0.0 | 9.70 Comm | 0.033589 | 0.033589 | 0.033589 | 0.0 | 3.30 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.05 Other | | 0.06293 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 645669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645669 -515.11264 -515.11264 -427.72824 84.977031 -97.087971 -1271.0738 -515.11264 0 645700 -515.11756 -515.11756 -23.598202 76.714808 18.201422 -165.71084 -515.11756 0 645800 -515.11806 -515.11806 -18.779351 -25.601202 -6.4657924 -24.271058 -515.11806 0 645900 -515.11806 -515.11806 0.66004591 -0.58510585 1.9346708 0.63057279 -515.11806 0 646000 -515.11806 -515.11806 0.58957211 -0.21514456 1.2312797 0.75258118 -515.11806 0 646100 -515.11806 -515.11806 0.21534159 0.41035271 0.24707867 -0.011406615 -515.11806 0 646200 -515.11806 -515.11806 -0.00029762116 -0.0015927628 0.0023650448 -0.0016651454 -515.11806 0 646271 -515.11806 -515.11806 0.0001853265 9.7826386e-05 0.00027827181 0.00017988131 -515.11806 0 Loop time of 1.27073 on 1 procs for 602 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.112640053 -515.118063727 -515.118063727 Force two-norm initial, final = 1.06462 2.76079e-07 Force max component initial, final = 1.00801 2.20611e-07 Final line search alpha, max atom move = 1 2.20611e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0198 | 1.0198 | 1.0198 | 0.0 | 80.26 Neigh | 0.081208 | 0.081208 | 0.081208 | 0.0 | 6.39 Comm | 0.048058 | 0.048058 | 0.048058 | 0.0 | 3.78 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.05 Other | | 0.1208 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 87 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 : 646271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646271 -515.20735 -515.20735 -500.14924 96.932503 -73.67423 -1523.706 -515.20735 0 646300 -515.21414 -515.21414 -136.51557 -4.8952479 -421.84413 17.192664 -515.21414 0 646400 -515.21471 -515.21471 -21.000843 -20.321158 -5.9918348 -36.689535 -515.21471 0 646500 -515.21471 -515.21471 -0.95978763 1.4865175 -3.977775 -0.38810541 -515.21471 0 646600 -515.21472 -515.21472 -0.48814749 0.3966511 -0.93059803 -0.93049554 -515.21472 0 646700 -515.21472 -515.21472 -0.081698535 -0.1924124 -0.077437617 0.024754411 -515.21472 0 646800 -515.21472 -515.21472 -0.0037881222 0.00158513 -0.0028860491 -0.010063447 -515.21472 0 Loop time of 0.814369 on 1 procs for 529 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.207351894 -515.214715111 -515.214715111 Force two-norm initial, final = 1.26982 9.47536e-06 Force max component initial, final = 1.2079 7.97814e-06 Final line search alpha, max atom move = 1 7.97814e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6745 | 0.6745 | 0.6745 | 0.0 | 82.82 Neigh | 0.061619 | 0.061619 | 0.061619 | 0.0 | 7.57 Comm | 0.032165 | 0.032165 | 0.032165 | 0.0 | 3.95 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.07 Other | | 0.04543 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646800 -515.31564 -515.31564 -566.55235 90.666658 -46.520386 -1743.8033 -515.31564 0 646900 -515.3251 -515.3251 -11.639522 -16.579747 -23.215031 4.8762137 -515.3251 0 647000 -515.32511 -515.32511 8.4050537 13.943717 0.39766276 10.873781 -515.32511 0 647100 -515.32511 -515.32511 0.78415575 -0.17028012 1.1800117 1.3427356 -515.32511 0 647200 -515.32511 -515.32511 0.018345609 -0.51204786 -0.048805881 0.61589056 -515.32511 0 647300 -515.32511 -515.32511 0.012726857 0.016127182 0.0078951531 0.014158236 -515.32511 0 647400 -515.32511 -515.32511 0.00031415764 0.00066280974 -5.9537117e-06 0.0002856169 -515.32511 0 647456 -515.32511 -515.32511 0.00014324557 0.00070197677 -0.00066161509 0.00038937504 -515.32511 0 Loop time of 0.924402 on 1 procs for 656 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.31564244 -515.325110553 -515.325110553 Force two-norm initial, final = 1.44854 8.35494e-07 Force max component initial, final = 1.38182 5.5593e-07 Final line search alpha, max atom move = 1 5.5593e-07 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78437 | 0.78437 | 0.78437 | 0.0 | 84.85 Neigh | 0.033164 | 0.033164 | 0.033164 | 0.0 | 3.59 Comm | 0.040183 | 0.040183 | 0.040183 | 0.0 | 4.35 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.04 Modify | 0.012838 | 0.012838 | 0.012838 | 0.0 | 1.39 Other | | 0.05348 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647456 -515.43645 -515.43645 -675.95517 36.212785 -12.719111 -2051.3592 -515.43645 0 647500 -515.44829 -515.44829 9.0432322 143.48758 -140.44903 24.091146 -515.44829 0 647600 -515.44916 -515.44916 -19.394068 -43.830543 10.158813 -24.510475 -515.44916 0 647700 -515.44918 -515.44918 -2.1984222 -3.7780961 -0.5866372 -2.2305332 -515.44918 0 647800 -515.44918 -515.44918 0.054322001 -0.033711116 0.12017683 0.076500283 -515.44918 0 647885 -515.44918 -515.44918 -0.0014790215 -0.0011805801 -0.0011562074 -0.0021002769 -515.44918 0 Loop time of 1.13704 on 1 procs for 429 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.436450396 -515.449182351 -515.449182351 Force two-norm initial, final = 1.69315 2.35511e-06 Force max component initial, final = 1.6248 1.66377e-06 Final line search alpha, max atom move = 1 1.66377e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88353 | 0.88353 | 0.88353 | 0.0 | 77.70 Neigh | 0.12484 | 0.12484 | 0.12484 | 0.0 | 10.98 Comm | 0.030622 | 0.030622 | 0.030622 | 0.0 | 2.69 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.05 Other | | 0.09741 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 647885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647885 -515.5724 -515.5724 -744.97258 -77.649232 -17.097336 -2140.1712 -515.5724 0 647900 -515.58462 -515.58462 26.739167 244.66858 -45.21944 -119.23164 -515.58462 0 648000 -515.58659 -515.58659 -7.3083402 9.5048437 -18.993352 -12.436512 -515.58659 0 648100 -515.5866 -515.5866 0.92341855 0.78237823 0.0057018624 1.9821756 -515.5866 0 648200 -515.5866 -515.5866 -0.066063606 0.7944417 -0.67506333 -0.31756919 -515.5866 0 648241 -515.5866 -515.5866 0.023323111 0.055328172 0.018818783 -0.0041776233 -515.5866 0 Loop time of 0.825794 on 1 procs for 356 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.572397858 -515.586604276 -515.586604276 Force two-norm initial, final = 1.77114 7.10881e-05 Force max component initial, final = 1.69421 4.37675e-05 Final line search alpha, max atom move = 1 4.37675e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59796 | 0.59796 | 0.59796 | 0.0 | 72.41 Neigh | 0.1493 | 0.1493 | 0.1493 | 0.0 | 18.08 Comm | 0.016055 | 0.016055 | 0.016055 | 0.0 | 1.94 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.05 Other | | 0.06196 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 648241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648241 -515.71802 -515.71802 -774.56102 -185.68828 -2.6150065 -2135.3798 -515.71802 0 648300 -515.73196 -515.73196 -258.09251 -533.93785 -88.658523 -151.68114 -515.73196 0 648400 -515.73244 -515.73244 16.310558 6.9946305 22.162935 19.77411 -515.73244 0 648500 -515.73244 -515.73244 -1.9569783 -10.21341 0.26835952 4.0741161 -515.73244 0 648600 -515.73244 -515.73244 -0.37629329 -0.44207939 -0.28224532 -0.40455514 -515.73244 0 648700 -515.73244 -515.73244 7.2702862e-06 -2.0708352e-05 5.6237165e-05 -1.3717955e-05 -515.73244 0 648800 -515.73244 -515.73244 -2.7918395e-07 2.9875683e-07 -1.1014336e-06 -3.4875056e-08 -515.73244 0 648873 -515.73244 -515.73244 -3.3178187e-09 -1.520422e-08 3.4952117e-09 1.755552e-09 -515.73244 0 Loop time of 0.904077 on 1 procs for 632 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.718020059 -515.73244321 -515.73244321 Force two-norm initial, final = 1.77581 1.35276e-11 Force max component initial, final = 1.68944 1.20208e-11 Final line search alpha, max atom move = 1 1.20208e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72693 | 0.72693 | 0.72693 | 0.0 | 80.41 Neigh | 0.066653 | 0.066653 | 0.066653 | 0.0 | 7.37 Comm | 0.02102 | 0.02102 | 0.02102 | 0.0 | 2.33 Output | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.07 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.07 Other | | 0.08822 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 648873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648873 -515.8637 -515.8637 -699.75578 -215.29251 92.328104 -1976.3029 -515.8637 0 648900 -515.8751 -515.8751 94.495859 359.28079 104.7417 -180.53491 -515.8751 0 649000 -515.87615 -515.87615 24.54628 62.691387 16.937794 -5.99034 -515.87615 0 649100 -515.87618 -515.87618 -2.2763604 -2.2522915 -4.3667135 -0.21007616 -515.87618 0 649200 -515.87619 -515.87619 -3.6043117 -3.717711 -4.4678318 -2.6273922 -515.87619 0 649300 -515.87619 -515.87619 0.14207952 0.49694291 -0.21459 0.14388564 -515.87619 0 649400 -515.87619 -515.87619 -0.0020624536 -0.016674473 0.0011297806 0.0093573316 -515.87619 0 649500 -515.87619 -515.87619 -0.0001330014 -0.00011341446 -0.00030035407 1.4764315e-05 -515.87619 0 649591 -515.87619 -515.87619 2.658897e-06 5.8645311e-06 6.054869e-06 -3.942709e-06 -515.87619 0 Loop time of 1.04294 on 1 procs for 718 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.86370193 -515.876187553 -515.876187553 Force two-norm initial, final = 1.6512 7.64138e-09 Force max component initial, final = 1.56271 4.78519e-09 Final line search alpha, max atom move = 1 4.78519e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87307 | 0.87307 | 0.87307 | 0.0 | 83.71 Neigh | 0.056058 | 0.056058 | 0.056058 | 0.0 | 5.37 Comm | 0.023723 | 0.023723 | 0.023723 | 0.0 | 2.27 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.07 Other | | 0.08919 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 125 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 : 649591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649591 -515.9946 -515.9946 -589.67992 -284.35265 199.60866 -1684.2958 -515.9946 0 649600 -516.00187 -516.00187 392.00796 556.08726 -51.886582 671.8232 -516.00187 0 649700 -516.00371 -516.00371 92.215011 17.016782 168.21216 91.41609 -516.00371 0 649800 -516.00374 -516.00374 -3.0608323 -0.69795031 -7.5511381 -0.93340851 -516.00374 0 649900 -516.00374 -516.00374 -0.7346174 -0.77175326 -1.065595 -0.36650395 -516.00374 0 650000 -516.00374 -516.00374 -0.24782507 -0.16980084 -0.29989701 -0.27377735 -516.00374 0 650099 -516.00374 -516.00374 0.064605265 0.058574722 0.055913072 0.079328 -516.00374 0 Loop time of 0.671647 on 1 procs for 508 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.994603894 -516.003736992 -516.003736992 Force two-norm initial, final = 1.42717 0.00011231 Force max component initial, final = 1.33117 6.27069e-05 Final line search alpha, max atom move = 1 6.27069e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52101 | 0.52101 | 0.52101 | 0.0 | 77.57 Neigh | 0.068857 | 0.068857 | 0.068857 | 0.0 | 10.25 Comm | 0.033252 | 0.033252 | 0.033252 | 0.0 | 4.95 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.08 Other | | 0.04786 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 650099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650099 -516.09632 -516.09632 -441.35804 -375.13543 313.48486 -1262.4235 -516.09632 0 650100 -516.09658 -516.09658 299.83254 266.71423 511.95957 120.82382 -516.09658 0 650200 -516.10146 -516.10146 -6.0623157 -19.233527 -14.827339 15.873919 -516.10146 0 650300 -516.10147 -516.10147 -0.28620368 -0.37627636 -0.59956848 0.11723381 -516.10147 0 650400 -516.10147 -516.10147 -0.019958012 0.15397963 -0.38705898 0.17320531 -516.10147 0 650500 -516.10147 -516.10147 0.00010324416 7.0224525e-05 0.00010821407 0.00013129388 -516.10147 0 650600 -516.10147 -516.10147 4.4264648e-08 5.6664973e-08 6.3281841e-08 1.2847129e-08 -516.10147 0 650685 -516.10147 -516.10147 5.0316667e-08 6.5724553e-08 9.5096439e-08 -9.8709918e-09 -516.10147 0 Loop time of 0.62004 on 1 procs for 586 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 = -516.096315721 -516.10146903 -516.10146903 Force two-norm initial, final = 1.11977 9.61389e-11 Force max component initial, final = 0.997365 7.50954e-11 Final line search alpha, max atom move = 1 7.50954e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51847 | 0.51847 | 0.51847 | 0.0 | 83.62 Neigh | 0.031561 | 0.031561 | 0.031561 | 0.0 | 5.09 Comm | 0.018255 | 0.018255 | 0.018255 | 0.0 | 2.94 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.10 Other | | 0.05106 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 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 : 650685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650685 -516.15814 -516.15814 -264.59685 -463.01906 420.16745 -750.93893 -516.15814 0 650700 -516.15963 -516.15963 40.585625 -76.96643 9.0121005 189.7112 -516.15963 0 650800 -516.15999 -516.15999 -12.044987 -24.964304 -11.002912 -0.16774477 -516.15999 0 650900 -516.16 -516.16 -0.45932459 -1.1073128 0.25048143 -0.52114237 -516.16 0 651000 -516.16 -516.16 -0.87427124 -0.48827719 0.0082455903 -2.1427821 -516.16 0 651068 -516.16 -516.16 0.047175597 0.11132451 0.046261347 -0.016059071 -516.16 0 Loop time of 0.681261 on 1 procs for 383 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.158136999 -516.160000603 -516.160000603 Force two-norm initial, final = 0.797133 0.000100353 Force max component initial, final = 0.593112 8.79274e-05 Final line search alpha, max atom move = 1 8.79274e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54032 | 0.54032 | 0.54032 | 0.0 | 79.31 Neigh | 0.082928 | 0.082928 | 0.082928 | 0.0 | 12.17 Comm | 0.013297 | 0.013297 | 0.013297 | 0.0 | 1.95 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.06 Other | | 0.04426 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651068 -516.17705 -516.17705 -80.623664 -521.34419 502.12274 -222.64954 -516.17705 0 651100 -516.1773 -516.1773 6.2520529 3.6473668 12.187012 2.9217803 -516.1773 0 651200 -516.17731 -516.17731 3.5408717 4.6033123 2.894434 3.1248689 -516.17731 0 651300 -516.17731 -516.17731 -0.1635668 -0.048991495 1.2997424 -1.7414513 -516.17731 0 651400 -516.17731 -516.17731 -0.43137986 0.0913679 -0.18152516 -1.2039823 -516.17731 0 651500 -516.17731 -516.17731 0.017733357 -0.43442007 0.23622564 0.2513945 -516.17731 0 651600 -516.17731 -516.17731 0.0012631725 0.0017569259 0.0019256659 0.00010692577 -516.17731 0 651700 -516.17731 -516.17731 -0.00019312515 -0.00019181427 -0.00018964373 -0.00019791745 -516.17731 0 651704 -516.17731 -516.17731 1.0238242e-05 4.7717798e-05 -5.8455802e-05 4.145273e-05 -516.17731 0 Loop time of 0.657249 on 1 procs for 636 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.17705363 -516.177312075 -516.177312075 Force two-norm initial, final = 0.600974 9.62044e-08 Force max component initial, final = 0.411708 4.61483e-08 Final line search alpha, max atom move = 1 4.61483e-08 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5603 | 0.5603 | 0.5603 | 0.0 | 85.25 Neigh | 0.020088 | 0.020088 | 0.020088 | 0.0 | 3.06 Comm | 0.018951 | 0.018951 | 0.018951 | 0.0 | 2.88 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.10 Other | | 0.05708 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651704 -516.15875 -516.15875 84.572704 -532.03967 544.98855 240.76923 -516.15875 0 651800 -516.15904 -516.15904 4.4966585 5.0399317 4.2121177 4.2379262 -516.15904 0 651900 -516.15904 -516.15904 0.47063923 0.61753955 -0.18375149 0.97812962 -516.15904 0 652000 -516.15904 -516.15904 0.038864766 -0.41334948 0.60223569 -0.07229191 -516.15904 0 652100 -516.15904 -516.15904 0.15514164 0.17134019 0.1490398 0.14504492 -516.15904 0 652113 -516.15904 -516.15904 -0.11291063 -0.10762576 -0.13024218 -0.10086396 -516.15904 0 Loop time of 0.540502 on 1 procs for 409 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.158753838 -516.159043447 -516.159043447 Force two-norm initial, final = 0.634067 0.000155778 Force max component initial, final = 0.430361 0.000102827 Final line search alpha, max atom move = 1 0.000102827 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48118 | 0.48118 | 0.48118 | 0.0 | 89.02 Neigh | 0.011565 | 0.011565 | 0.011565 | 0.0 | 2.14 Comm | 0.011696 | 0.011696 | 0.011696 | 0.0 | 2.16 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.08 Other | | 0.03558 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 652113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652113 -516.11473 -516.11473 211.81662 -489.85508 544.67368 580.63125 -516.11473 0 652200 -516.11582 -516.11582 -19.432861 -18.84999 -8.4574022 -30.99119 -516.11582 0 652300 -516.11584 -516.11584 -2.5308627 -1.2178739 0.25917724 -6.6338913 -516.11584 0 652400 -516.11584 -516.11584 0.10802049 2.2380489 -1.4731832 -0.44080419 -516.11584 0 652500 -516.11584 -516.11584 -0.053684395 -0.082060623 -0.066009897 -0.012982664 -516.11584 0 652600 -516.11584 -516.11584 0.04149937 0.064631949 0.053636818 0.0062293419 -516.11584 0 652613 -516.11584 -516.11584 0.048133097 0.057370153 0.041818559 0.045210578 -516.11584 0 Loop time of 0.547205 on 1 procs for 500 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 = -516.114734944 -516.115835679 -516.115835679 Force two-norm initial, final = 0.754165 6.67293e-05 Force max component initial, final = 0.458528 4.53229e-05 Final line search alpha, max atom move = 1 4.53229e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44347 | 0.44347 | 0.44347 | 0.0 | 81.04 Neigh | 0.043318 | 0.043318 | 0.043318 | 0.0 | 7.92 Comm | 0.016758 | 0.016758 | 0.016758 | 0.0 | 3.06 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.09 Other | | 0.04307 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 652613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652613 -516.05789 -516.05789 294.50238 -400.69484 507.35214 776.84985 -516.05789 0 652700 -516.0597 -516.0597 -2.0999787 20.332456 5.6892898 -32.321682 -516.0597 0 652800 -516.05972 -516.05972 0.65737782 4.5057543 -0.2495951 -2.2840257 -516.05972 0 652900 -516.05972 -516.05972 -0.039087684 -0.036172764 -0.031063231 -0.050027056 -516.05972 0 652949 -516.05972 -516.05972 -0.0045454232 -0.0089097576 -0.0058059541 0.001079442 -516.05972 0 Loop time of 0.367767 on 1 procs for 336 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 = -516.057894415 -516.059718981 -516.059718981 Force two-norm initial, final = 0.823924 1.84127e-05 Force max component initial, final = 0.613555 7.03959e-06 Final line search alpha, max atom move = 1 7.03959e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2997 | 0.2997 | 0.2997 | 0.0 | 81.49 Neigh | 0.025793 | 0.025793 | 0.025793 | 0.0 | 7.01 Comm | 0.01132 | 0.01132 | 0.01132 | 0.0 | 3.08 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.10 Other | | 0.03053 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 652949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652949 -515.99943 -515.99943 337.00744 -274.91489 443.98882 841.94838 -515.99943 0 653000 -516.00143 -516.00143 -35.18718 -11.340202 -66.213727 -28.00761 -516.00143 0 653100 -516.00149 -516.00149 0.11253175 -3.1921381 -0.47907661 4.00881 -516.00149 0 653200 -516.00149 -516.00149 2.2545765 2.5125932 -0.43247518 4.6836115 -516.00149 0 653300 -516.00149 -516.00149 -0.1573973 -0.19318013 -0.15463231 -0.12437947 -516.00149 0 653400 -516.00149 -516.00149 0.00026400563 -0.0044695832 -5.8159642e-05 0.0053197598 -516.00149 0 653461 -516.00149 -516.00149 0.0012372104 0.0030651037 0.0010167839 -0.00037025646 -516.00149 0 Loop time of 0.717798 on 1 procs for 512 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.9994315 -516.001490157 -516.001490157 Force two-norm initial, final = 0.812273 2.76598e-06 Force max component initial, final = 0.665081 2.42204e-06 Final line search alpha, max atom move = 1 2.42204e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55661 | 0.55661 | 0.55661 | 0.0 | 77.54 Neigh | 0.034602 | 0.034602 | 0.034602 | 0.0 | 4.82 Comm | 0.016562 | 0.016562 | 0.016562 | 0.0 | 2.31 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.07 Other | | 0.1094 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 653461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653461 -515.94781 -515.94781 350.59105 -120.38848 366.35918 805.80245 -515.94781 0 653500 -515.94954 -515.94954 4.0597886 -10.325849 3.9413926 18.563822 -515.94954 0 653600 -515.94964 -515.94964 -0.065501095 -0.54926355 -1.0317005 1.3844608 -515.94964 0 653700 -515.94964 -515.94964 0.66463996 1.1158108 0.92058568 -0.042476625 -515.94964 0 653800 -515.94964 -515.94964 -0.12277363 -0.14465066 -0.21503838 -0.0086318497 -515.94964 0 653864 -515.94964 -515.94964 -0.003531892 -0.019219695 0.010225243 -0.0016012236 -515.94964 0 Loop time of 0.638589 on 1 procs for 403 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.947811653 -515.949638692 -515.949638692 Force two-norm initial, final = 0.734428 2.38503e-05 Force max component initial, final = 0.636653 1.51893e-05 Final line search alpha, max atom move = 1 1.51893e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52721 | 0.52721 | 0.52721 | 0.0 | 82.56 Neigh | 0.063475 | 0.063475 | 0.063475 | 0.0 | 9.94 Comm | 0.013221 | 0.013221 | 0.013221 | 0.0 | 2.07 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.07 Other | | 0.03416 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 653864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653864 -515.90901 -515.90901 338.95441 38.869113 281.44468 696.54943 -515.90901 0 653900 -515.91025 -515.91025 -1.6580177 -10.809128 10.501021 -4.665947 -515.91025 0 654000 -515.91033 -515.91033 -2.3754327 -0.23582201 1.0916228 -7.9820989 -515.91033 0 654100 -515.91033 -515.91033 -0.078243829 -0.081332406 -0.16492619 0.01152711 -515.91033 0 654200 -515.91033 -515.91033 -0.068174801 0.10985063 -0.063755126 -0.2506199 -515.91033 0 654300 -515.91033 -515.91033 -5.4951823e-05 -0.00012460104 -0.00013130588 9.1051454e-05 -515.91033 0 654320 -515.91033 -515.91033 -2.6361057e-06 -5.6209063e-05 4.6537276e-05 1.7634691e-06 -515.91033 0 Loop time of 0.597442 on 1 procs for 456 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.909013623 -515.910327462 -515.910327462 Force two-norm initial, final = 0.618038 7.90576e-08 Force max component initial, final = 0.550448 4.44279e-08 Final line search alpha, max atom move = 1 4.44279e-08 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48771 | 0.48771 | 0.48771 | 0.0 | 81.63 Neigh | 0.047982 | 0.047982 | 0.047982 | 0.0 | 8.03 Comm | 0.014263 | 0.014263 | 0.014263 | 0.0 | 2.39 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.08 Other | | 0.04691 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654320 -515.88418 -515.88418 180.54769 -96.266629 168.31084 469.59885 -515.88418 0 654400 -515.88472 -515.88472 -1.5547962 -2.9433155 -0.77086448 -0.95020865 -515.88472 0 654500 -515.88473 -515.88473 0.75145958 1.0893102 1.016801 0.14826756 -515.88473 0 654600 -515.88473 -515.88473 0.11193286 0.65911162 -0.19357709 -0.12973596 -515.88473 0 654695 -515.88473 -515.88473 0.0010577264 -0.027785463 -0.022363477 0.053322119 -515.88473 0 Loop time of 0.436063 on 1 procs for 375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.884182216 -515.884726426 -515.884726426 Force two-norm initial, final = 0.414834 5.1907e-05 Force max component initial, final = 0.371175 4.21448e-05 Final line search alpha, max atom move = 1 4.21448e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3529 | 0.3529 | 0.3529 | 0.0 | 80.93 Neigh | 0.03166 | 0.03166 | 0.03166 | 0.0 | 7.26 Comm | 0.013519 | 0.013519 | 0.013519 | 0.0 | 3.10 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.10 Other | | 0.03751 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 654695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654695 -515.87093 -515.87093 95.258384 -60.899959 75.686753 270.98836 -515.87093 0 654700 -515.87101 -515.87101 -119.78877 -102.0653 -130.24121 -127.05979 -515.87101 0 654800 -515.87108 -515.87108 2.5732441 3.193503 3.3233175 1.2029119 -515.87108 0 654900 -515.87108 -515.87108 0.53563706 -0.01723008 0.72816442 0.89597685 -515.87108 0 654970 -515.87108 -515.87108 0.0069179095 0.0050432622 0.0031773375 0.012533129 -515.87108 0 Loop time of 0.269218 on 1 procs for 275 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 = -515.870934482 -515.871079248 -515.871079248 Force two-norm initial, final = 0.232506 1.42126e-05 Force max component initial, final = 0.214215 9.90711e-06 Final line search alpha, max atom move = 1 9.90711e-06 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22477 | 0.22477 | 0.22477 | 0.0 | 83.49 Neigh | 0.013615 | 0.013615 | 0.013615 | 0.0 | 5.06 Comm | 0.008023 | 0.008023 | 0.008023 | 0.0 | 2.98 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.09 Other | | 0.02252 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 654970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654970 -515.86979 -515.86979 37.842257 37.189713 -9.0125861 85.349644 -515.86979 0 655000 -515.8698 -515.8698 -1.4449044 -6.7214025 -0.55295511 2.9396446 -515.8698 0 655100 -515.8698 -515.8698 -0.36455965 -0.41380684 -0.27700218 -0.40286992 -515.8698 0 655200 -515.8698 -515.8698 0.00052102091 0.017957231 -0.002022091 -0.014372077 -515.8698 0 655267 -515.8698 -515.8698 -3.4134705e-06 0.00040017121 1.214337e-05 -0.00042255499 -515.8698 0 Loop time of 0.455661 on 1 procs for 297 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.869792836 -515.869802311 -515.869802311 Force two-norm initial, final = 0.0748928 4.69896e-07 Force max component initial, final = 0.0674725 3.34046e-07 Final line search alpha, max atom move = 1 3.34046e-07 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39835 | 0.39835 | 0.39835 | 0.0 | 87.42 Neigh | 0.0023303 | 0.0023303 | 0.0023303 | 0.0 | 0.51 Comm | 0.0081568 | 0.0081568 | 0.0081568 | 0.0 | 1.79 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.07 Other | | 0.04644 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 655267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655267 -515.88042 -515.88042 -15.412181 133.70996 -90.606543 -89.339965 -515.88042 0 655300 -515.88052 -515.88052 2.0648514 2.166213 -1.5122306 5.5405718 -515.88052 0 655400 -515.88053 -515.88053 -0.39519685 -1.674707 0.48334677 0.0057697082 -515.88053 0 655500 -515.88053 -515.88053 -0.26271992 -0.45986931 -1.2500717 0.92178131 -515.88053 0 655600 -515.88053 -515.88053 0.20738383 0.34269553 0.15014788 0.12930806 -515.88053 0 655661 -515.88053 -515.88053 -0.0073324164 -0.00044574068 0.0098178666 -0.031369375 -515.88053 0 Loop time of 0.65693 on 1 procs for 394 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.880418855 -515.880527381 -515.880527381 Force two-norm initial, final = 0.157131 5.57166e-05 Force max component initial, final = 0.105706 2.47998e-05 Final line search alpha, max atom move = 1 2.47998e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51844 | 0.51844 | 0.51844 | 0.0 | 78.92 Neigh | 0.038918 | 0.038918 | 0.038918 | 0.0 | 5.92 Comm | 0.021239 | 0.021239 | 0.021239 | 0.0 | 3.23 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.06 Other | | 0.07786 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 655661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655661 -515.903 -515.903 -161.54756 2.7863212 -188.45109 -298.97791 -515.903 0 655700 -515.90351 -515.90351 -7.9836819 -15.070198 -19.585707 10.704859 -515.90351 0 655800 -515.90352 -515.90352 -0.14274867 -0.012327395 0.0027157833 -0.41863441 -515.90352 0 655900 -515.90352 -515.90352 -0.029626957 -0.027476518 -0.024719552 -0.036684802 -515.90352 0 655905 -515.90352 -515.90352 0.0015415283 -0.0033036989 0.005962535 0.0019657487 -515.90352 0 Loop time of 0.269059 on 1 procs for 244 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.902996734 -515.90352425 -515.90352425 Force two-norm initial, final = 0.303451 1.21336e-05 Force max component initial, final = 0.236356 4.71325e-06 Final line search alpha, max atom move = 1 4.71325e-06 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21836 | 0.21836 | 0.21836 | 0.0 | 81.16 Neigh | 0.019132 | 0.019132 | 0.019132 | 0.0 | 7.11 Comm | 0.0083673 | 0.0083673 | 0.0083673 | 0.0 | 3.11 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.10 Other | | 0.02288 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655905 -515.93909 -515.93909 -218.42958 43.421686 -270.1598 -428.55061 -515.93909 0 656000 -515.94007 -515.94007 17.300251 1.0931138 6.4894476 44.318193 -515.94007 0 656100 -515.94008 -515.94008 0.4781907 -0.10782016 0.70094664 0.84144561 -515.94008 0 656200 -515.94008 -515.94008 0.090243367 0.18293743 0.026784585 0.061008083 -515.94008 0 656300 -515.94008 -515.94008 0.011546148 0.010834055 0.011050647 0.012753742 -515.94008 0 656400 -515.94008 -515.94008 1.716619e-05 3.8282915e-05 -3.9720549e-05 5.2936203e-05 -515.94008 0 656451 -515.94008 -515.94008 -3.6178583e-06 2.9872329e-06 -5.1149658e-06 -8.7258421e-06 -515.94008 0 Loop time of 0.866161 on 1 procs for 546 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.939089305 -515.940078183 -515.940078183 Force two-norm initial, final = 0.432068 9.53903e-09 Force max component initial, final = 0.338753 6.89736e-09 Final line search alpha, max atom move = 1 6.89736e-09 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76708 | 0.76708 | 0.76708 | 0.0 | 88.56 Neigh | 0.018602 | 0.018602 | 0.018602 | 0.0 | 2.15 Comm | 0.015585 | 0.015585 | 0.015585 | 0.0 | 1.80 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.06 Other | | 0.06427 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 656451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656451 -515.98445 -515.98445 -199.04299 202.24818 -333.60634 -465.77083 -515.98445 0 656500 -515.98567 -515.98567 -6.1283179 2.703835 -3.522053 -17.566736 -515.98567 0 656600 -515.98571 -515.98571 -2.3991547 -3.0802701 -2.596148 -1.521046 -515.98571 0 656700 -515.98571 -515.98571 -0.16861332 -0.67459224 0.9047529 -0.73600063 -515.98571 0 656800 -515.98571 -515.98571 1.1168172 0.76214425 1.2914331 1.2968741 -515.98571 0 656900 -515.98571 -515.98571 -0.0098851575 -0.021490412 -0.075271563 0.067106502 -515.98571 0 656919 -515.98571 -515.98571 0.0027209464 0.0048851539 0.0031763939 0.00010129138 -515.98571 0 Loop time of 0.664247 on 1 procs for 468 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.984450226 -515.985711408 -515.985711408 Force two-norm initial, final = 0.511156 6.24507e-06 Force max component initial, final = 0.368121 3.86e-06 Final line search alpha, max atom move = 1 3.86e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50743 | 0.50743 | 0.50743 | 0.0 | 76.39 Neigh | 0.058204 | 0.058204 | 0.058204 | 0.0 | 8.76 Comm | 0.014146 | 0.014146 | 0.014146 | 0.0 | 2.13 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.07 Other | | 0.08388 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656919 -516.03241 -516.03241 -168.31192 339.57382 -397.30582 -447.20377 -516.03241 0 657000 -516.03364 -516.03364 -1.6280894 2.0077934 -5.885107 -1.0069546 -516.03364 0 657100 -516.03365 -516.03365 1.1223413 2.0282986 1.6739769 -0.33525153 -516.03365 0 657200 -516.03366 -516.03366 -0.35948687 -1.3611165 0.13715248 0.14550339 -516.03366 0 657300 -516.03366 -516.03366 -0.10819827 -0.12086334 -0.10246672 -0.10126473 -516.03366 0 657372 -516.03366 -516.03366 0.00095377258 0.00016268605 0.0019178136 0.00078081808 -516.03366 0 Loop time of 0.908946 on 1 procs for 453 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.03240949 -516.033655368 -516.033655368 Force two-norm initial, final = 0.57032 4.51499e-06 Force max component initial, final = 0.353394 1.51552e-06 Final line search alpha, max atom move = 1 1.51552e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80913 | 0.80913 | 0.80913 | 0.0 | 89.02 Neigh | 0.02145 | 0.02145 | 0.02145 | 0.0 | 2.36 Comm | 0.013877 | 0.013877 | 0.013877 | 0.0 | 1.53 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.01 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.06 Other | | 0.06391 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 657372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657372 -516.07423 -516.07423 -89.736192 453.82678 -434.79811 -288.23725 -516.07423 0 657400 -516.07499 -516.07499 14.542254 26.652403 -5.1062838 22.080643 -516.07499 0 657500 -516.07502 -516.07502 -1.2453263 -1.4746991 -1.476721 -0.78455873 -516.07502 0 657600 -516.07502 -516.07502 -0.46096164 -0.39525262 -0.5090856 -0.47854669 -516.07502 0 657700 -516.07502 -516.07502 -0.47080827 -0.43140287 -0.10244519 -0.87857676 -516.07502 0 657784 -516.07502 -516.07502 -0.00035691167 0.0042536288 -0.019727247 0.014402883 -516.07502 0 Loop time of 0.708126 on 1 procs for 412 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.074231237 -516.07502227 -516.07502227 Force two-norm initial, final = 0.563936 3.27311e-05 Force max component initial, final = 0.358581 1.55888e-05 Final line search alpha, max atom move = 1 1.55888e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57155 | 0.57155 | 0.57155 | 0.0 | 80.71 Neigh | 0.046069 | 0.046069 | 0.046069 | 0.0 | 6.51 Comm | 0.01263 | 0.01263 | 0.01263 | 0.0 | 1.78 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.06 Other | | 0.07736 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657784 -516.09945 -516.09945 5.3024435 523.34441 -453.47855 -53.958524 -516.09945 0 657800 -516.09971 -516.09971 -2.4781163 2.1452486 -0.7766234 -8.802974 -516.09971 0 657900 -516.09971 -516.09971 -2.3528673 -3.3785156 0.85166947 -4.5317557 -516.09971 0 658000 -516.09971 -516.09971 -0.014830521 -0.56964949 -0.35686554 0.88202347 -516.09971 0 658100 -516.09971 -516.09971 0.25309221 0.41184617 0.20539764 0.14203282 -516.09971 0 658200 -516.09971 -516.09971 0.0028044284 -0.0077897642 0.0016034542 0.014599595 -516.09971 0 658270 -516.09971 -516.09971 -0.00016911306 -0.00014165306 -0.00021525715 -0.00015042895 -516.09971 0 Loop time of 0.593975 on 1 procs for 486 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.099445933 -516.099711847 -516.099711847 Force two-norm initial, final = 0.554039 2.63099e-07 Force max component initial, final = 0.413477 1.70106e-07 Final line search alpha, max atom move = 1 1.70106e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50203 | 0.50203 | 0.50203 | 0.0 | 84.52 Neigh | 0.019367 | 0.019367 | 0.019367 | 0.0 | 3.26 Comm | 0.013547 | 0.013547 | 0.013547 | 0.0 | 2.28 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.07 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.09 Other | | 0.05809 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 658270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658270 -516.09798 -516.09798 -10.129807 461.21447 -469.69401 -21.909885 -516.09798 0 658300 -516.09807 -516.09807 -1.1914185 -1.5010895 -0.53009461 -1.5430713 -516.09807 0 658400 -516.09807 -516.09807 -0.0035442528 -0.0037961399 0.0077201784 -0.014556797 -516.09807 0 658433 -516.09807 -516.09807 0.0025277351 -0.001982749 0.0010935537 0.0084724007 -516.09807 0 Loop time of 0.336548 on 1 procs for 163 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.097981177 -516.098068338 -516.098068338 Force two-norm initial, final = 0.520396 1.28339e-05 Force max component initial, final = 0.371087 6.69373e-06 Final line search alpha, max atom move = 1 6.69373e-06 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30356 | 0.30356 | 0.30356 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017439 | 0.017439 | 0.017439 | 0.0 | 5.18 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.01 Modify | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.05 Other | | 0.01532 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 658433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658433 -516.06191 -516.06191 33.737458 378.72851 -454.29331 176.77717 -516.06191 0 658500 -516.06241 -516.06241 3.3585964 -8.8760496 3.1093073 15.842532 -516.06241 0 658600 -516.06241 -516.06241 0.26390141 -0.45812931 -0.83542657 2.0852601 -516.06241 0 658700 -516.06241 -516.06241 0.033530464 -0.24708367 0.19031293 0.15736214 -516.06241 0 658800 -516.06241 -516.06241 0.00020118178 0.0091493975 -0.0092806917 0.00073483955 -516.06241 0 658846 -516.06241 -516.06241 -7.1079571e-05 5.3564388e-05 -9.7115079e-05 -0.00016968802 -516.06241 0 Loop time of 0.901257 on 1 procs for 413 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.061910849 -516.062413354 -516.062413354 Force two-norm initial, final = 0.501638 7.10257e-07 Force max component initial, final = 0.358918 1.38303e-07 Final line search alpha, max atom move = 1 1.38303e-07 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76729 | 0.76729 | 0.76729 | 0.0 | 85.14 Neigh | 0.02664 | 0.02664 | 0.02664 | 0.0 | 2.96 Comm | 0.029023 | 0.029023 | 0.029023 | 0.0 | 3.22 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.06 Other | | 0.07771 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658846 -515.98737 -515.98737 243.84335 345.52694 -379.59072 765.59381 -515.98737 0 658900 -515.99011 -515.99011 40.682262 89.251915 -6.1993615 38.994234 -515.99011 0 659000 -515.99018 -515.99018 0.8762757 1.4411721 1.4686761 -0.28102118 -515.99018 0 659100 -515.99018 -515.99018 0.1265937 -0.0072027345 0.23635432 0.15062952 -515.99018 0 659200 -515.99018 -515.99018 0.0027211788 0.0018106502 0.0046507551 0.001702131 -515.99018 0 659300 -515.99018 -515.99018 -2.4530888e-05 -0.00013572094 -0.00027091323 0.0003330415 -515.99018 0 659380 -515.99018 -515.99018 1.3491629e-05 1.0945853e-05 1.6222867e-05 1.3306167e-05 -515.99018 0 Loop time of 1.17234 on 1 procs for 534 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.98737203 -515.990177207 -515.990177207 Force two-norm initial, final = 0.775037 1.96986e-08 Force max component initial, final = 0.604883 1.28221e-08 Final line search alpha, max atom move = 1 1.28221e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96342 | 0.96342 | 0.96342 | 0.0 | 82.18 Neigh | 0.058506 | 0.058506 | 0.058506 | 0.0 | 4.99 Comm | 0.034422 | 0.034422 | 0.034422 | 0.0 | 2.94 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.05 Other | | 0.1153 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 659380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659380 -515.87976 -515.87976 436.86665 275.10968 -279.29465 1314.7849 -515.87976 0 659400 -515.88576 -515.88576 35.580475 51.158656 39.109195 16.473575 -515.88576 0 659500 -515.88633 -515.88633 4.1046351 5.8814305 2.663611 3.768864 -515.88633 0 659600 -515.88633 -515.88633 1.1220956 -1.5734408 0.25295332 4.6867744 -515.88633 0 659700 -515.88633 -515.88633 -0.014971506 2.3319141e-05 -0.0075733446 -0.037364492 -515.88633 0 659800 -515.88633 -515.88633 -2.2409532e-06 0.0033159925 -0.0028284822 -0.00049423321 -515.88633 0 659842 -515.88633 -515.88633 -2.3382351e-06 3.2978565e-06 -8.0181082e-06 -2.2944535e-06 -515.88633 0 Loop time of 1.02351 on 1 procs for 462 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.879762365 -515.886334001 -515.886334001 Force two-norm initial, final = 1.15652 1.94562e-08 Force max component initial, final = 1.03898 6.3388e-09 Final line search alpha, max atom move = 1 6.3388e-09 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82736 | 0.82736 | 0.82736 | 0.0 | 80.84 Neigh | 0.1015 | 0.1015 | 0.1015 | 0.0 | 9.92 Comm | 0.016582 | 0.016582 | 0.016582 | 0.0 | 1.62 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.05 Other | | 0.07741 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 659842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659842 -515.75094 -515.75094 576.24336 196.00792 -182.18853 1714.9107 -515.75094 0 659900 -515.76076 -515.76076 31.468551 -10.527752 33.03083 71.902574 -515.76076 0 660000 -515.76101 -515.76101 3.2257437 3.0260612 3.0969072 3.5542628 -515.76101 0 660100 -515.76102 -515.76102 -0.29286958 -0.0082304149 -0.26177261 -0.60860571 -515.76102 0 660200 -515.76102 -515.76102 -0.10823397 -0.096331047 -0.10220536 -0.12616552 -515.76102 0 660257 -515.76102 -515.76102 0.00037781414 0.043901236 -0.081201258 0.038433465 -515.76102 0 Loop time of 0.971815 on 1 procs for 415 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.750940854 -515.76101606 -515.76101606 Force two-norm initial, final = 1.46184 0.000132918 Force max component initial, final = 1.35557 6.42156e-05 Final line search alpha, max atom move = 1 6.42156e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79738 | 0.79738 | 0.79738 | 0.0 | 82.05 Neigh | 0.055512 | 0.055512 | 0.055512 | 0.0 | 5.71 Comm | 0.03192 | 0.03192 | 0.03192 | 0.0 | 3.28 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.05 Other | | 0.08641 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660257 -515.6139 -515.6139 681.27717 136.02861 -81.083446 1988.8864 -515.6139 0 660300 -515.62609 -515.62609 -49.342208 -33.377304 -44.436348 -70.212972 -515.62609 0 660400 -515.62661 -515.62661 -7.0497703 -2.364946 -10.034317 -8.7500477 -515.62661 0 660500 -515.62662 -515.62662 0.54501428 0.39578567 0.18859576 1.0506614 -515.62662 0 660600 -515.62662 -515.62662 0.13025883 0.082271276 0.23699833 0.071506876 -515.62662 0 660700 -515.62662 -515.62662 0.0012933206 0.0050348202 -0.0028646112 0.0017097528 -515.62662 0 660800 -515.62662 -515.62662 6.4527228e-06 9.1293962e-05 -6.2834378e-05 -9.1014156e-06 -515.62662 0 660835 -515.62662 -515.62662 -1.0626927e-05 -7.6234626e-06 -2.7017571e-06 -2.155556e-05 -515.62662 0 Loop time of 1.32035 on 1 procs for 578 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.613897098 -515.626624048 -515.626624048 Force two-norm initial, final = 1.67605 2.55683e-08 Force max component initial, final = 1.57275 1.70435e-08 Final line search alpha, max atom move = 1 1.70435e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1041 | 1.1041 | 1.1041 | 0.0 | 83.62 Neigh | 0.048027 | 0.048027 | 0.048027 | 0.0 | 3.64 Comm | 0.036922 | 0.036922 | 0.036922 | 0.0 | 2.80 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.05 Other | | 0.1305 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 660835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660835 -515.48077 -515.48077 709.13995 60.85353 -18.716784 2085.2831 -515.48077 0 660900 -515.49398 -515.49398 40.760254 15.088319 65.431348 41.761096 -515.49398 0 661000 -515.49419 -515.49419 -0.75186738 -0.52403811 -0.61209464 -1.1194694 -515.49419 0 661100 -515.49419 -515.49419 -0.093135797 -0.16322745 0.18191038 -0.29809032 -515.49419 0 661200 -515.49419 -515.49419 0.040991212 0.014122271 0.027236284 0.081615081 -515.49419 0 661300 -515.49419 -515.49419 0.0027737448 -0.0031834778 0.00097507171 0.01052964 -515.49419 0 661381 -515.49419 -515.49419 -8.3947481e-05 2.873646e-05 9.3924598e-05 -0.0003745035 -515.49419 0 Loop time of 1.17076 on 1 procs for 546 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.480774878 -515.494194726 -515.494194726 Force two-norm initial, final = 1.749 3.08326e-07 Force max component initial, final = 1.64976 2.96257e-07 Final line search alpha, max atom move = 1 2.96257e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95652 | 0.95652 | 0.95652 | 0.0 | 81.70 Neigh | 0.073953 | 0.073953 | 0.073953 | 0.0 | 6.32 Comm | 0.034265 | 0.034265 | 0.034265 | 0.0 | 2.93 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.05 Other | | 0.1053 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 91 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661381 -515.3571 -515.3571 648.32426 -65.874764 -10.573737 2021.4213 -515.3571 0 661400 -515.36792 -515.36792 -111.07585 -155.96364 36.598672 -213.86258 -515.36792 0 661500 -515.36936 -515.36936 41.536958 12.156541 73.161487 39.292847 -515.36936 0 661600 -515.36938 -515.36938 2.3381495 9.1634932 2.90026 -5.0493048 -515.36938 0 661700 -515.36938 -515.36938 1.1735013 -0.55491607 2.7039355 1.3714844 -515.36938 0 661800 -515.36938 -515.36938 -0.035917411 -0.034735331 -0.0025121357 -0.070504768 -515.36938 0 661900 -515.36938 -515.36938 -0.0018469965 -0.0030714027 0.012364016 -0.014833603 -515.36938 0 661955 -515.36938 -515.36938 4.2152e-05 0.00021311687 0.00023863085 -0.00032529172 -515.36938 0 Loop time of 1.26915 on 1 procs for 574 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.35709843 -515.369380423 -515.369380423 Force two-norm initial, final = 1.69293 4.80782e-07 Force max component initial, final = 1.60004 2.57454e-07 Final line search alpha, max atom move = 1 2.57454e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.017 | 1.017 | 1.017 | 0.0 | 80.13 Neigh | 0.073905 | 0.073905 | 0.073905 | 0.0 | 5.82 Comm | 0.035445 | 0.035445 | 0.035445 | 0.0 | 2.79 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.05 Other | | 0.142 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 661955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661955 -515.24421 -515.24421 581.65557 -141.32543 4.0818735 1882.2103 -515.24421 0 662000 -515.25432 -515.25432 19.729193 8.4626981 48.149983 2.5748982 -515.25432 0 662100 -515.25471 -515.25471 -4.7318024 -2.258941 3.4612259 -15.397692 -515.25471 0 662200 -515.25472 -515.25472 -1.0978499 -1.5013661 2.0446239 -3.8368075 -515.25472 0 662300 -515.25472 -515.25472 0.2456688 0.88219519 0.050205702 -0.19539448 -515.25472 0 662400 -515.25472 -515.25472 0.041024809 0.082516814 0.017941962 0.02261565 -515.25472 0 662500 -515.25472 -515.25472 0.00022143652 0.00055954746 0.00019905415 -9.4292046e-05 -515.25472 0 662600 -515.25472 -515.25472 1.5024216e-05 -3.499713e-05 7.692392e-05 3.1458586e-06 -515.25472 0 662700 -515.25472 -515.25472 -2.7162786e-08 1.8393096e-08 -4.2036099e-08 -5.7845355e-08 -515.25472 0 662781 -515.25472 -515.25472 -9.1417562e-09 -1.6095045e-08 -7.131135e-09 -4.1990889e-09 -515.25472 0 Loop time of 1.82118 on 1 procs for 826 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.2442089 -515.254717664 -515.254717664 Force two-norm initial, final = 1.5777 1.63792e-11 Force max component initial, final = 1.49056 1.27535e-11 Final line search alpha, max atom move = 1 1.27535e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.451 | 1.451 | 1.451 | 0.0 | 79.67 Neigh | 0.12676 | 0.12676 | 0.12676 | 0.0 | 6.96 Comm | 0.059345 | 0.059345 | 0.059345 | 0.0 | 3.26 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.05 Other | | 0.183 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 105 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662781 -515.24986 -515.24986 11.184509 0.52216626 -28.017093 61.048453 -515.24986 0 662800 -515.24988 -515.24988 0.5010913 0.9693142 2.0965931 -1.5626334 -515.24988 0 662900 -515.24988 -515.24988 -0.11452518 -0.27045848 -0.10050594 0.027388891 -515.24988 0 663000 -515.24988 -515.24988 -0.054837509 0.0054523369 -0.12827952 -0.041685343 -515.24988 0 663100 -515.24988 -515.24988 -0.013381819 -0.034891001 -0.012336934 0.0070824774 -515.24988 0 663200 -515.24988 -515.24988 0.003781768 0.00070718478 0.0086806393 0.00195748 -515.24988 0 663300 -515.24988 -515.24988 9.8184264e-08 -1.0989571e-06 -1.0700309e-06 2.4635408e-06 -515.24988 0 663400 -515.24988 -515.24988 -1.7745946e-08 -1.6294093e-08 1.3429873e-09 -3.8286733e-08 -515.24988 0 663401 -515.24988 -515.24988 5.3157088e-09 2.960686e-09 -7.8324283e-09 2.0818869e-08 -515.24988 0 Loop time of 1.29208 on 1 procs for 620 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.249864338 -515.24987712 -515.24987712 Force two-norm initial, final = 0.0558061 2.91038e-11 Force max component initial, final = 0.048367 1.64941e-11 Final line search alpha, max atom move = 1 1.64941e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1281 | 1.1281 | 1.1281 | 0.0 | 87.31 Neigh | 0.004488 | 0.004488 | 0.004488 | 0.0 | 0.35 Comm | 0.03065 | 0.03065 | 0.03065 | 0.0 | 2.37 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.05 Other | | 0.128 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 663401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663401 -515.13928 -515.13928 537.99843 -133.59119 34.203322 1713.3832 -515.13928 0 663500 -515.1479 -515.1479 -52.746047 4.2138404 -111.867 -50.584977 -515.1479 0 663600 -515.14792 -515.14792 1.3465862 0.96498461 4.3842705 -1.3094964 -515.14792 0 663700 -515.14792 -515.14792 -0.10173827 0.14076032 -0.4492113 0.0032361756 -515.14792 0 663800 -515.14792 -515.14792 -0.046460112 -0.64586426 -0.16705547 0.67353939 -515.14792 0 663900 -515.14792 -515.14792 0.01716796 0.018648852 0.01872304 0.014131989 -515.14792 0 664000 -515.14792 -515.14792 -5.5662786e-05 0.0013609438 -0.00034688452 -0.0011810477 -515.14792 0 664100 -515.14792 -515.14792 -0.00036911028 -0.00046843267 -0.00030391693 -0.00033498125 -515.14792 0 664157 -515.14792 -515.14792 7.560724e-08 -4.8132934e-07 2.7509929e-07 4.3305176e-07 -515.14792 0 Loop time of 1.6366 on 1 procs for 756 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.139283001 -515.147924932 -515.147924932 Force two-norm initial, final = 1.43531 2.5553e-09 Force max component initial, final = 1.35748 6.4392e-10 Final line search alpha, max atom move = 1 6.4392e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3331 | 1.3331 | 1.3331 | 0.0 | 81.45 Neigh | 0.065913 | 0.065913 | 0.065913 | 0.0 | 4.03 Comm | 0.056614 | 0.056614 | 0.056614 | 0.0 | 3.46 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.05 Other | | 0.18 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 71 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 : 664157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664157 -515.05403 -515.05403 485.60753 -106.52832 61.297572 1502.0533 -515.05403 0 664200 -515.06041 -515.06041 -41.797313 -41.850623 -20.273938 -63.267379 -515.06041 0 664300 -515.06067 -515.06067 -3.3440454 -15.305382 -6.3851108 11.658356 -515.06067 0 664400 -515.06068 -515.06068 0.21526109 -2.5882461 1.5938642 1.6401652 -515.06068 0 664500 -515.06068 -515.06068 -0.16610229 0.17410632 -0.50662495 -0.16578825 -515.06068 0 664600 -515.06068 -515.06068 -0.018065036 -0.048104024 0.056311941 -0.062403026 -515.06068 0 664700 -515.06068 -515.06068 0.074307989 0.11005126 0.046399954 0.06647275 -515.06068 0 664795 -515.06068 -515.06068 -0.0063780707 -0.0058689053 0.0022406794 -0.015505986 -515.06068 0 Loop time of 1.38267 on 1 procs for 638 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.054025538 -515.06068409 -515.06068409 Force two-norm initial, final = 1.25753 1.47205e-05 Force max component initial, final = 1.19055 1.22899e-05 Final line search alpha, max atom move = 1 1.22899e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0815 | 1.0815 | 1.0815 | 0.0 | 78.22 Neigh | 0.10252 | 0.10252 | 0.10252 | 0.0 | 7.41 Comm | 0.051268 | 0.051268 | 0.051268 | 0.0 | 3.71 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.06 Other | | 0.1464 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 664795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664795 -514.98412 -514.98412 432.38183 -62.587354 84.931361 1274.8015 -514.98412 0 664800 -514.98733 -514.98733 -531.14554 -479.86782 -507.10021 -606.4686 -514.98733 0 664900 -514.98895 -514.98895 -3.6945214 2.4921238 -1.3853721 -12.190316 -514.98895 0 665000 -514.98896 -514.98896 0.99270114 1.6568049 1.1981159 0.12318262 -514.98896 0 665100 -514.98896 -514.98896 0.6227993 1.6823365 -0.00055181758 0.18661317 -514.98896 0 665200 -514.98896 -514.98896 0.98129969 1.8710797 0.21908999 0.85372935 -514.98896 0 665300 -514.98896 -514.98896 0.34151776 -0.028986002 0.7242017 0.32933759 -514.98896 0 665400 -514.98896 -514.98896 0.21319656 0.41715676 -0.019072301 0.24150523 -514.98896 0 665500 -514.98896 -514.98896 -0.001151732 -0.0018248062 -0.0056708116 0.0040404219 -514.98896 0 665600 -514.98896 -514.98896 -1.237823e-05 2.274494e-05 -5.8599845e-05 -1.2797844e-06 -514.98896 0 665692 -514.98896 -514.98896 -1.8813675e-06 -3.6211503e-06 -8.2434745e-07 -1.1986047e-06 -514.98896 0 Loop time of 1.98646 on 1 procs for 897 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.984119993 -514.988961435 -514.988961435 Force two-norm initial, final = 1.06679 5.46129e-09 Force max component initial, final = 1.01083 2.8725e-09 Final line search alpha, max atom move = 1 2.8725e-09 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6995 | 1.6995 | 1.6995 | 0.0 | 85.55 Neigh | 0.066524 | 0.066524 | 0.066524 | 0.0 | 3.35 Comm | 0.030524 | 0.030524 | 0.030524 | 0.0 | 1.54 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.05 Other | | 0.1887 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 665692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665692 -514.92986 -514.92986 382.81829 -3.3111228 107.40599 1044.36 -514.92986 0 665700 -514.93238 -514.93238 486.02357 315.41333 500.02134 642.63604 -514.93238 0 665800 -514.93312 -514.93312 -13.166971 -3.3100755 -29.025919 -7.164918 -514.93312 0 665900 -514.93314 -514.93314 1.4769113 2.0268567 0.025345587 2.3785315 -514.93314 0 666000 -514.93314 -514.93314 -0.81909423 -3.773815 0.52750321 0.78902912 -514.93314 0 666100 -514.93314 -514.93314 -0.017284082 -0.024038287 -0.0027772429 -0.025036716 -514.93314 0 666200 -514.93314 -514.93314 -0.00022516335 -0.00035974165 -5.4045156e-05 -0.00026170324 -514.93314 0 666281 -514.93314 -514.93314 2.9416635e-06 -6.7538179e-07 2.3797899e-06 7.1205823e-06 -514.93314 0 Loop time of 0.833238 on 1 procs for 589 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.929857766 -514.933136268 -514.933136268 Force two-norm initial, final = 0.875025 1.43482e-08 Force max component initial, final = 0.828396 5.6482e-09 Final line search alpha, max atom move = 1 5.6482e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67171 | 0.67171 | 0.67171 | 0.0 | 80.61 Neigh | 0.080031 | 0.080031 | 0.080031 | 0.0 | 9.60 Comm | 0.021752 | 0.021752 | 0.021752 | 0.0 | 2.61 Output | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.09 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.07 Other | | 0.05836 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666281 -514.8909 -514.8909 293.43173 48.391017 45.81452 786.08965 -514.8909 0 666300 -514.89256 -514.89256 11.026445 32.065625 4.309138 -3.2954268 -514.89256 0 666400 -514.89277 -514.89277 -0.26030261 -19.736689 -5.2266547 24.182436 -514.89277 0 666500 -514.89277 -514.89277 -0.70376075 -0.75672248 -1.0311092 -0.32345057 -514.89277 0 666600 -514.89277 -514.89277 -0.16426771 -0.28360289 0.013962613 -0.22316285 -514.89277 0 666700 -514.89277 -514.89277 0.03989996 0.095807626 0.042166796 -0.018274541 -514.89277 0 666800 -514.89277 -514.89277 -0.00093509941 -0.00090901149 -0.00075068598 -0.0011456008 -514.89277 0 666807 -514.89277 -514.89277 8.482063e-06 0.00026274062 -7.4453014e-06 -0.00022984913 -514.89277 0 Loop time of 0.613455 on 1 procs for 526 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.890896396 -514.892773129 -514.892773129 Force two-norm initial, final = 0.657488 8.80836e-07 Force max component initial, final = 0.623728 2.08521e-07 Final line search alpha, max atom move = 1 2.08521e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50255 | 0.50255 | 0.50255 | 0.0 | 81.92 Neigh | 0.03789 | 0.03789 | 0.03789 | 0.0 | 6.18 Comm | 0.018615 | 0.018615 | 0.018615 | 0.0 | 3.03 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.09 Other | | 0.0537 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 666807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666807 -514.86621 -514.86621 212.07832 108.91296 -12.075363 539.39737 -514.86621 0 666900 -514.86711 -514.86711 -3.254443 -3.6622527 -4.6205102 -1.4805661 -514.86711 0 667000 -514.86711 -514.86711 -1.939015 -1.2891082 -2.7123669 -1.81557 -514.86711 0 667100 -514.86711 -514.86711 0.027161882 0.010306056 -0.107025 0.17820459 -514.86711 0 667200 -514.86711 -514.86711 0.00057683413 -0.0012769599 0.0027410906 0.00026637172 -514.86711 0 667261 -514.86711 -514.86711 -3.9871219e-05 0.00023270778 0.00014348095 -0.00049580239 -514.86711 0 Loop time of 0.876911 on 1 procs for 454 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.86621241 -514.867108545 -514.867108545 Force two-norm initial, final = 0.457917 4.56673e-07 Force max component initial, final = 0.428091 3.93498e-07 Final line search alpha, max atom move = 1 3.93498e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77194 | 0.77194 | 0.77194 | 0.0 | 88.03 Neigh | 0.018988 | 0.018988 | 0.018988 | 0.0 | 2.17 Comm | 0.025629 | 0.025629 | 0.025629 | 0.0 | 2.92 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.06 Other | | 0.05975 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 667261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667261 -514.85388 -514.85388 71.526817 -31.094871 -10.320785 255.99611 -514.85388 0 667300 -514.85408 -514.85408 -2.4291291 -2.0606278 0.048183251 -5.2749426 -514.85408 0 667400 -514.85409 -514.85409 -1.1266667 -4.1639765 1.1981039 -0.41412758 -514.85409 0 667500 -514.85409 -514.85409 0.64618861 0.5343472 2.0385646 -0.63434598 -514.85409 0 667600 -514.85409 -514.85409 0.087889375 -0.2811296 0.3602807 0.18451703 -514.85409 0 667700 -514.85409 -514.85409 8.0688886e-06 0.0022121675 -0.011757426 0.0095694649 -514.85409 0 667800 -514.85409 -514.85409 0.00017818267 0.00020295017 0.00021658588 0.00011501195 -514.85409 0 667900 -514.85409 -514.85409 6.6388014e-07 3.0245014e-08 2.7882946e-06 -8.2689919e-07 -514.85409 0 667968 -514.85409 -514.85409 -5.0007822e-08 -6.5785927e-09 2.5463572e-08 -1.6890844e-07 -514.85409 0 Loop time of 1.54395 on 1 procs for 707 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.853883923 -514.854090881 -514.854090881 Force two-norm initial, final = 0.215119 1.36002e-10 Force max component initial, final = 0.203205 1.34075e-10 Final line search alpha, max atom move = 1 1.34075e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2505 | 1.2505 | 1.2505 | 0.0 | 80.99 Neigh | 0.065338 | 0.065338 | 0.065338 | 0.0 | 4.23 Comm | 0.051508 | 0.051508 | 0.051508 | 0.0 | 3.34 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.05 Other | | 0.1757 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 667968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667968 -514.85204 -514.85204 11.080238 3.2327908 -9.7236972 39.731621 -514.85204 0 668000 -514.85205 -514.85205 1.8098356 2.3289858 1.6119775 1.4885434 -514.85205 0 668100 -514.85205 -514.85205 0.023299049 -0.015642271 0.0093500058 0.076189412 -514.85205 0 668138 -514.85205 -514.85205 0.00021268178 -0.00017264369 -0.00040144363 0.0012121327 -514.85205 0 Loop time of 0.375691 on 1 procs for 170 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.852043044 -514.852048125 -514.852048125 Force two-norm initial, final = 0.0341302 3.1704e-06 Force max component initial, final = 0.0315403 9.62231e-07 Final line search alpha, max atom move = 1 9.62231e-07 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35193 | 0.35193 | 0.35193 | 0.0 | 93.68 Neigh | 0.0027173 | 0.0027173 | 0.0027173 | 0.0 | 0.72 Comm | 0.0050404 | 0.0050404 | 0.0050404 | 0.0 | 1.34 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.01 Modify | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.06 Other | | 0.01574 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 668138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668138 -514.86088 -514.86088 -47.638558 37.226024 -9.1516798 -170.99002 -514.86088 0 668200 -514.86098 -514.86098 2.0742425 1.5993261 3.4757714 1.14763 -514.86098 0 668300 -514.86098 -514.86098 -0.031281443 0.19569677 -0.41922223 0.12968113 -514.86098 0 668400 -514.86098 -514.86098 -0.012474435 -0.024102982 -0.0026404142 -0.010679908 -514.86098 0 668500 -514.86098 -514.86098 -0.00017681506 -0.0004172547 -0.00075869399 0.00064550352 -514.86098 0 668600 -514.86098 -514.86098 5.3728162e-08 3.865423e-07 5.9406977e-07 -8.1942759e-07 -514.86098 0 668685 -514.86098 -514.86098 1.5574553e-09 -8.2769852e-09 5.8707163e-09 7.078635e-09 -514.86098 0 Loop time of 1.04526 on 1 procs for 547 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.860884093 -514.860979944 -514.860979944 Force two-norm initial, final = 0.145888 1.11708e-11 Force max component initial, final = 0.135739 6.57022e-12 Final line search alpha, max atom move = 1 6.57022e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90954 | 0.90954 | 0.90954 | 0.0 | 87.02 Neigh | 0.0091753 | 0.0091753 | 0.0091753 | 0.0 | 0.88 Comm | 0.016467 | 0.016467 | 0.016467 | 0.0 | 1.58 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.0017455 | 0.0017455 | 0.0017455 | 0.0 | 0.17 Other | | 0.1082 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 668685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668685 -514.88101 -514.88101 -150.70896 -33.103384 -8.1682429 -410.85525 -514.88101 0 668700 -514.88147 -514.88147 12.602034 34.840794 -6.8734024 9.8387112 -514.88147 0 668800 -514.88157 -514.88157 -0.91878741 -0.66418271 -0.85023206 -1.2419475 -514.88157 0 668900 -514.88157 -514.88157 0.72182098 1.2762301 -0.39923096 1.2884638 -514.88157 0 669000 -514.88157 -514.88157 0.25435399 0.68859631 0.0073440087 0.067121669 -514.88157 0 669100 -514.88157 -514.88157 -0.034645515 -0.038172388 -0.032906726 -0.032857431 -514.88157 0 669200 -514.88157 -514.88157 0.00035701745 0.00034653577 0.00036669148 0.0003578251 -514.88157 0 669225 -514.88157 -514.88157 -0.00020080292 -0.00083187211 0.0002655101 -3.6046756e-05 -514.88157 0 Loop time of 0.750854 on 1 procs for 540 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.88101051 -514.88157036 -514.88157036 Force two-norm initial, final = 0.343762 7.16272e-07 Force max component initial, final = 0.32614 6.60266e-07 Final line search alpha, max atom move = 1 6.60266e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61665 | 0.61665 | 0.61665 | 0.0 | 82.13 Neigh | 0.022394 | 0.022394 | 0.022394 | 0.0 | 2.98 Comm | 0.018667 | 0.018667 | 0.018667 | 0.0 | 2.49 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.08 Other | | 0.09242 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669225 -514.91512 -514.91512 -238.26194 -52.475643 -24.262211 -638.04796 -514.91512 0 669300 -514.91647 -514.91647 -5.1996114 -23.723245 2.5461076 5.5783027 -514.91647 0 669400 -514.9165 -514.9165 -0.0089043532 1.3213369 0.56154789 -1.9095978 -514.9165 0 669500 -514.91651 -514.91651 0.45103968 0.54178356 0.40196162 0.40937386 -514.91651 0 669600 -514.91651 -514.91651 0.55095233 1.6974902 -1.7587368 1.7141036 -514.91651 0 669700 -514.91651 -514.91651 -0.085232043 -0.047542798 -0.12615916 -0.081994175 -514.91651 0 669789 -514.91651 -514.91651 0.03952972 0.034409129 0.064280402 0.01989963 -514.91651 0 Loop time of 0.818663 on 1 procs for 564 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.915123997 -514.916505202 -514.916505202 Force two-norm initial, final = 0.534359 0.000102826 Force max component initial, final = 0.50642 5.10088e-05 Final line search alpha, max atom move = 1 5.10088e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65597 | 0.65597 | 0.65597 | 0.0 | 80.13 Neigh | 0.076908 | 0.076908 | 0.076908 | 0.0 | 9.39 Comm | 0.021903 | 0.021903 | 0.021903 | 0.0 | 2.68 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.09 Other | | 0.06306 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669789 -514.96416 -514.96416 -314.45294 -2.2712933 -86.912384 -854.17514 -514.96416 0 669800 -514.96617 -514.96617 -33.684612 -102.80257 -26.288566 28.037305 -514.96617 0 669900 -514.96668 -514.96668 13.381432 -17.426244 14.167844 43.402698 -514.96668 0 670000 -514.96669 -514.96669 -2.0674764 -0.85862137 -4.2321765 -1.1116313 -514.96669 0 670100 -514.96669 -514.96669 -0.60297289 -2.2887511 0.75496223 -0.27512974 -514.96669 0 670200 -514.96669 -514.96669 0.0028752719 -0.0093495151 -0.011455522 0.029430853 -514.96669 0 670300 -514.96669 -514.96669 -0.0038992976 -0.0030354415 -0.0048244241 -0.0038380273 -514.96669 0 670309 -514.96669 -514.96669 0.0022871677 -0.0034666866 0.020458329 -0.010130139 -514.96669 0 Loop time of 0.626713 on 1 procs for 520 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.964159274 -514.966691113 -514.966691113 Force two-norm initial, final = 0.716384 1.86368e-05 Force max component initial, final = 0.677818 1.62304e-05 Final line search alpha, max atom move = 1 1.62304e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50307 | 0.50307 | 0.50307 | 0.0 | 80.27 Neigh | 0.047544 | 0.047544 | 0.047544 | 0.0 | 7.59 Comm | 0.020038 | 0.020038 | 0.020038 | 0.0 | 3.20 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.09 Other | | 0.05533 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670309 -515.02892 -515.02892 -374.71761 47.105339 -116.04166 -1055.2165 -515.02892 0 670400 -515.0328 -515.0328 -11.494496 -16.729243 -12.549937 -5.2043081 -515.0328 0 670500 -515.03284 -515.03284 1.8563006 3.2254293 0.25231774 2.0911548 -515.03284 0 670600 -515.03284 -515.03284 -1.2339129 -1.7665776 -0.88730558 -1.0478556 -515.03284 0 670700 -515.03284 -515.03284 0.33637352 0.226622 0.31588728 0.46661128 -515.03284 0 670800 -515.03284 -515.03284 -0.031071264 0.14240479 0.013586849 -0.24920543 -515.03284 0 670876 -515.03284 -515.03284 -4.1260015e-05 0.00015873403 -0.0013700159 0.0010875019 -515.03284 0 Loop time of 1.1 on 1 procs for 567 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.028923547 -515.032843512 -515.032843512 Force two-norm initial, final = 0.886985 1.93408e-06 Force max component initial, final = 0.837114 1.08654e-06 Final line search alpha, max atom move = 1 1.08654e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9137 | 0.9137 | 0.9137 | 0.0 | 83.06 Neigh | 0.045675 | 0.045675 | 0.045675 | 0.0 | 4.15 Comm | 0.046395 | 0.046395 | 0.046395 | 0.0 | 4.22 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.06 Other | | 0.09351 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670876 -515.10933 -515.10933 -430.32812 84.427893 -94.113891 -1281.2984 -515.10933 0 670900 -515.11405 -515.11405 -10.939165 -72.177556 -88.723212 128.08327 -515.11405 0 671000 -515.11479 -515.11479 0.41261071 0.35765656 11.578822 -10.698646 -515.11479 0 671100 -515.1148 -515.1148 -0.17306005 0.45306924 -8.0062906 7.0340412 -515.1148 0 671200 -515.1148 -515.1148 -0.19608833 -0.27271771 -0.12515327 -0.190394 -515.1148 0 671300 -515.1148 -515.1148 -0.007959508 -0.10530251 0.048774793 0.032649198 -515.1148 0 671338 -515.1148 -515.1148 -0.0013719574 0.00087670611 0.00015229384 -0.0051448721 -515.1148 0 Loop time of 0.872623 on 1 procs for 462 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.109331221 -515.114802798 -515.114802798 Force two-norm initial, final = 1.07258 1.23529e-05 Force max component initial, final = 1.01612 4.0802e-06 Final line search alpha, max atom move = 1 4.0802e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70875 | 0.70875 | 0.70875 | 0.0 | 81.22 Neigh | 0.09776 | 0.09776 | 0.09776 | 0.0 | 11.20 Comm | 0.015622 | 0.015622 | 0.015622 | 0.0 | 1.79 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.05 Other | | 0.04991 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 671338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671338 -515.20451 -515.20451 -503.0204 95.79786 -70.452618 -1534.4064 -515.20451 0 671400 -515.2117 -515.2117 -18.394488 -18.39612 -92.344957 55.557613 -515.2117 0 671500 -515.21194 -515.21194 -1.8971666 1.4073441 -5.2870201 -1.8118238 -515.21194 0 671600 -515.21194 -515.21194 -1.1365557 0.28675564 -4.2205926 0.52416985 -515.21194 0 671700 -515.21195 -515.21195 7.4616902 5.23431 -0.21263463 17.363395 -515.21195 0 671800 -515.21195 -515.21195 -1.6575988 -1.1278384 -0.84878924 -2.9961689 -515.21195 0 671900 -515.21195 -515.21195 -0.22493906 -0.37612956 -0.036317124 -0.2623705 -515.21195 0 672000 -515.21195 -515.21195 -0.0083774348 0.025100512 0.1605242 -0.21075701 -515.21195 0 672079 -515.21195 -515.21195 -0.0098675245 -0.099435388 -0.051898079 0.12173089 -515.21195 0 Loop time of 1.21251 on 1 procs for 741 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.204505733 -515.2119464 -515.2119464 Force two-norm initial, final = 1.27825 0.0001319 Force max component initial, final = 1.21639 9.65068e-05 Final line search alpha, max atom move = 1 9.65068e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0285 | 1.0285 | 1.0285 | 0.0 | 84.83 Neigh | 0.048768 | 0.048768 | 0.048768 | 0.0 | 4.02 Comm | 0.023822 | 0.023822 | 0.023822 | 0.0 | 1.96 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.06 Other | | 0.1105 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 113 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672079 -515.31335 -515.31335 -569.00673 89.308728 -43.288605 -1753.0403 -515.31335 0 672100 -515.3219 -515.3219 -223.27303 -137.82118 -328.21537 -203.78255 -515.3219 0 672200 -515.32286 -515.32286 -16.97189 6.1252195 -35.836066 -21.204822 -515.32286 0 672300 -515.3229 -515.3229 2.7447662 4.344051 -3.1692803 7.0595279 -515.3229 0 672400 -515.3229 -515.3229 0.53074873 -0.055061146 2.2431339 -0.59582651 -515.3229 0 672500 -515.3229 -515.3229 -0.002143072 0.033587381 -0.011547217 -0.02846938 -515.3229 0 672600 -515.3229 -515.3229 -0.048939099 -0.1123284 -0.0030196537 -0.031469247 -515.3229 0 672700 -515.3229 -515.3229 -0.00035165932 -0.001434952 0.0018717621 -0.0014917881 -515.3229 0 672724 -515.3229 -515.3229 -0.00052415995 -0.00079529468 -0.00025868416 -0.00051850101 -515.3229 0 Loop time of 1.09632 on 1 procs for 645 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.313347127 -515.322903039 -515.322903039 Force two-norm initial, final = 1.45598 2.78592e-06 Force max component initial, final = 1.38915 7.17895e-07 Final line search alpha, max atom move = 1 7.17895e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91257 | 0.91257 | 0.91257 | 0.0 | 83.24 Neigh | 0.06409 | 0.06409 | 0.06409 | 0.0 | 5.85 Comm | 0.021371 | 0.021371 | 0.021371 | 0.0 | 1.95 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.06 Other | | 0.09745 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 122 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 : 672724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672724 -515.43487 -515.43487 -680.4591 33.674719 -9.0768661 -2065.9751 -515.43487 0 672800 -515.4474 -515.4474 35.714384 75.261754 -31.311841 63.193238 -515.4474 0 672900 -515.44774 -515.44774 -0.89231473 -0.55492429 -0.31823975 -1.8037801 -515.44774 0 673000 -515.44774 -515.44774 2.350786 1.5431235 4.493179 1.0160556 -515.44774 0 673100 -515.44774 -515.44774 0.17612918 0.6741517 0.21769296 -0.3634571 -515.44774 0 673200 -515.44774 -515.44774 -0.0022409773 -0.021776156 0.026462701 -0.011409477 -515.44774 0 673276 -515.44774 -515.44774 0.0083877572 0.018707073 0.004945227 0.0015109714 -515.44774 0 Loop time of 0.611058 on 1 procs for 552 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 = -515.434865388 -515.447743282 -515.447743282 Force two-norm initial, final = 1.70495 1.69298e-05 Force max component initial, final = 1.63638 1.48066e-05 Final line search alpha, max atom move = 1 1.48066e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49239 | 0.49239 | 0.49239 | 0.0 | 80.58 Neigh | 0.051486 | 0.051486 | 0.051486 | 0.0 | 8.43 Comm | 0.018759 | 0.018759 | 0.018759 | 0.0 | 3.07 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.09 Other | | 0.04777 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673276 -515.5711 -515.5711 -748.55938 -78.916504 -15.580749 -2151.1809 -515.5711 0 673300 -515.58391 -515.58391 -399.47566 -270.64476 -580.72752 -347.0547 -515.58391 0 673400 -515.5855 -515.5855 4.3309024 27.457373 -10.835446 -3.6292206 -515.5855 0 673500 -515.58553 -515.58553 3.2536411 4.6067259 5.1164243 0.037773081 -515.58553 0 673600 -515.58553 -515.58553 -0.72307699 -2.1046114 0.44581219 -0.5104318 -515.58553 0 673700 -515.58553 -515.58553 -0.50764389 -0.50756316 -1.1556526 0.14028413 -515.58553 0 673772 -515.58553 -515.58553 -0.011138555 -0.020285253 -0.018191591 0.0050611789 -515.58553 0 Loop time of 1.08805 on 1 procs for 496 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.571104804 -515.585531467 -515.585531467 Force two-norm initial, final = 1.78032 3.58293e-05 Force max component initial, final = 1.70293 1.60466e-05 Final line search alpha, max atom move = 1 1.60466e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8583 | 0.8583 | 0.8583 | 0.0 | 78.88 Neigh | 0.065154 | 0.065154 | 0.065154 | 0.0 | 5.99 Comm | 0.077114 | 0.077114 | 0.077114 | 0.0 | 7.09 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.05 Other | | 0.08685 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673772 -515.71826 -515.71826 -777.69126 -186.20701 3.3281561 -2150.1949 -515.71826 0 673800 -515.73173 -515.73173 -39.52778 -60.168251 -54.7185 -3.6965896 -515.73173 0 673900 -515.73282 -515.73282 -26.73608 -35.184849 -55.641014 10.617622 -515.73282 0 674000 -515.73288 -515.73288 -1.5056614 2.1405895 -3.2810842 -3.3764894 -515.73288 0 674100 -515.73288 -515.73288 6.2390296 6.2530577 5.3509755 7.1130557 -515.73288 0 674200 -515.73288 -515.73288 0.1308755 0.13675346 0.13149419 0.12437884 -515.73288 0 674279 -515.73288 -515.73288 -0.0071700049 -0.0085975218 -0.012613341 -0.00029915163 -515.73288 0 Loop time of 0.785291 on 1 procs for 507 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.718255376 -515.732881465 -515.732881465 Force two-norm initial, final = 1.78814 1.52537e-05 Force max component initial, final = 1.70115 9.97357e-06 Final line search alpha, max atom move = 1 9.97357e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56525 | 0.56525 | 0.56525 | 0.0 | 71.98 Neigh | 0.13234 | 0.13234 | 0.13234 | 0.0 | 16.85 Comm | 0.034069 | 0.034069 | 0.034069 | 0.0 | 4.34 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.06 Other | | 0.05302 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 150 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 : 674279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674279 -515.86573 -515.86573 -704.5091 -217.25303 98.799194 -1995.0735 -515.86573 0 674300 -515.87696 -515.87696 163.17396 15.30354 222.29588 251.92246 -515.87696 0 674400 -515.87842 -515.87842 -3.9475106 -14.569915 2.1848722 0.54251098 -515.87842 0 674500 -515.87846 -515.87846 5.8595309 -13.177816 12.536545 18.219864 -515.87846 0 674600 -515.87847 -515.87847 -0.25473021 -0.095017159 -0.27341442 -0.39575905 -515.87847 0 674700 -515.87847 -515.87847 -0.19046583 -0.31397453 -0.2944115 0.036988554 -515.87847 0 674800 -515.87847 -515.87847 -0.0060004703 0.00020839604 -0.053756458 0.035546652 -515.87847 0 674813 -515.87847 -515.87847 0.023183159 0.032138879 0.034270366 0.0031402315 -515.87847 0 Loop time of 0.954077 on 1 procs for 534 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.865730918 -515.878465719 -515.878465719 Force two-norm initial, final = 1.66715 5.41557e-05 Force max component initial, final = 1.57753 2.70836e-05 Final line search alpha, max atom move = 1 2.70836e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71762 | 0.71762 | 0.71762 | 0.0 | 75.22 Neigh | 0.099533 | 0.099533 | 0.099533 | 0.0 | 10.43 Comm | 0.018811 | 0.018811 | 0.018811 | 0.0 | 1.97 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.021634 | 0.021634 | 0.021634 | 0.0 | 2.27 Other | | 0.09635 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 81 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674813 -515.99881 -515.99881 -596.06074 -287.74573 206.99147 -1707.428 -515.99881 0 674900 -516.00806 -516.00806 -12.505867 29.086946 -53.598753 -13.005795 -516.00806 0 675000 -516.00821 -516.00821 -2.3806718 -4.2803375 -0.46813978 -2.3935382 -516.00821 0 675100 -516.00821 -516.00821 -0.44762774 0.1309779 -1.0816864 -0.39217469 -516.00821 0 675200 -516.00821 -516.00821 -0.32178596 -0.9589115 1.095115 -1.1015613 -516.00821 0 675300 -516.00821 -516.00821 -0.017705588 -0.010187491 -0.027931786 -0.014997488 -516.00821 0 675400 -516.00821 -516.00821 2.13983e-05 0.00022034865 0.00011114414 -0.00026729789 -516.00821 0 675500 -516.00821 -516.00821 5.9056832e-05 4.856146e-05 8.2878844e-05 4.5730193e-05 -516.00821 0 675600 -516.00821 -516.00821 2.3400705e-07 2.7071047e-07 3.7829236e-07 5.3018311e-08 -516.00821 0 675606 -516.00821 -516.00821 3.5281485e-08 5.3175348e-08 4.119088e-08 1.1478228e-08 -516.00821 0 Loop time of 1.42148 on 1 procs for 793 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.998810334 -516.008212294 -516.008212294 Force two-norm initial, final = 1.44722 6.3394e-11 Force max component initial, final = 1.34943 4.20077e-11 Final line search alpha, max atom move = 1 4.20077e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2294 | 1.2294 | 1.2294 | 0.0 | 86.49 Neigh | 0.04644 | 0.04644 | 0.04644 | 0.0 | 3.27 Comm | 0.057921 | 0.057921 | 0.057921 | 0.0 | 4.07 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.06 Other | | 0.0867 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 675606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675606 -516.10303 -516.10303 -449.15956 -380.06614 322.03261 -1289.4452 -516.10303 0 675700 -516.1084 -516.1084 -7.6390542 -10.012788 -9.0575385 -3.8468359 -516.1084 0 675800 -516.10842 -516.10842 -0.86916858 -0.93911746 0.018161642 -1.6865499 -516.10842 0 675900 -516.10842 -516.10842 -0.42436891 -0.11767352 0.48010166 -1.6355349 -516.10842 0 676000 -516.10842 -516.10842 0.023522697 -0.19129906 0.15159474 0.11027241 -516.10842 0 676100 -516.10842 -516.10842 -0.090720129 -0.016147588 -0.10996913 -0.14604367 -516.10842 0 676200 -516.10842 -516.10842 0.0066141559 0.0039927874 0.0087950017 0.0070546787 -516.10842 0 676300 -516.10842 -516.10842 -6.7829075e-05 -7.85718e-05 -0.00011083292 -1.4082506e-05 -516.10842 0 676400 -516.10842 -516.10842 -7.7489864e-08 -1.4192896e-07 -6.7166627e-08 -2.3374007e-08 -516.10842 0 676406 -516.10842 -516.10842 -5.3249778e-08 -5.918157e-08 -6.3715805e-08 -3.6851959e-08 -516.10842 0 Loop time of 1.58158 on 1 procs for 800 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.103028981 -516.108418296 -516.108418296 Force two-norm initial, final = 1.14352 7.59772e-11 Force max component initial, final = 1.0187 5.03135e-11 Final line search alpha, max atom move = 1 5.03135e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2987 | 1.2987 | 1.2987 | 0.0 | 82.12 Neigh | 0.079997 | 0.079997 | 0.079997 | 0.0 | 5.06 Comm | 0.060514 | 0.060514 | 0.060514 | 0.0 | 3.83 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.05 Other | | 0.1414 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19567 ave 19567 max 19567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19567 Ave neighs/atom = 168.681 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 : 676406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676406 -516.16748 -516.16748 -273.04117 -469.27658 430.15998 -780.00692 -516.16748 0 676500 -516.16947 -516.16947 7.5923941 5.9351118 8.4496819 8.3923885 -516.16947 0 676600 -516.1695 -516.1695 -0.0088346183 -0.37080345 0.84790799 -0.50360839 -516.1695 0 676700 -516.1695 -516.1695 -0.26833733 -0.17436607 -0.34363359 -0.28701233 -516.1695 0 676800 -516.1695 -516.1695 -0.0034715372 -0.0039568285 -0.0017575899 -0.0047001932 -516.1695 0 676846 -516.1695 -516.1695 -1.358251e-05 -9.8257959e-05 -0.00034514654 0.00040265697 -516.1695 0 Loop time of 0.928868 on 1 procs for 440 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.167484388 -516.169499845 -516.169499845 Force two-norm initial, final = 0.821824 4.286e-07 Force max component initial, final = 0.616057 3.18053e-07 Final line search alpha, max atom move = 1 3.18053e-07 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74202 | 0.74202 | 0.74202 | 0.0 | 79.88 Neigh | 0.062954 | 0.062954 | 0.062954 | 0.0 | 6.78 Comm | 0.030166 | 0.030166 | 0.030166 | 0.0 | 3.25 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.01 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.05 Other | | 0.09319 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676846 -516.18887 -516.18887 -88.984548 -528.81964 513.44887 -251.58287 -516.18887 0 676900 -516.18917 -516.18917 -0.19567719 -6.2922218 3.4117929 2.2933973 -516.18917 0 677000 -516.18918 -516.18918 1.57045 1.8282826 1.4738957 1.4091718 -516.18918 0 677100 -516.18918 -516.18918 -0.31211742 0.15759011 0.055067673 -1.14901 -516.18918 0 677200 -516.18918 -516.18918 -0.25329956 -0.27243871 -0.25476922 -0.23269074 -516.18918 0 677300 -516.18918 -516.18918 -0.076221291 -0.021051812 -0.048709041 -0.15890302 -516.18918 0 677312 -516.18918 -516.18918 -0.0092153633 -0.009382578 0.0031138785 -0.02137739 -516.18918 0 Loop time of 0.88444 on 1 procs for 466 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.188873277 -516.1891802 -516.1891802 Force two-norm initial, final = 0.618702 2.58746e-05 Force max component initial, final = 0.417601 1.68819e-05 Final line search alpha, max atom move = 1 1.68819e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76794 | 0.76794 | 0.76794 | 0.0 | 86.83 Neigh | 0.0094471 | 0.0094471 | 0.0094471 | 0.0 | 1.07 Comm | 0.012503 | 0.012503 | 0.012503 | 0.0 | 1.41 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.01 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.05 Other | | 0.09403 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 677312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677312 -516.17264 -516.17264 77.223205 -539.91895 557.27084 214.31773 -516.17264 0 677400 -516.17289 -516.17289 2.3085113 4.2516469 1.3804319 1.293455 -516.17289 0 677500 -516.17289 -516.17289 -1.1765468 -1.5298065 -1.7642308 -0.2356031 -516.17289 0 677600 -516.17289 -516.17289 0.071178919 0.035949738 0.6820027 -0.50441568 -516.17289 0 677700 -516.17289 -516.17289 0.015262422 0.1211377 -0.10949692 0.034146491 -516.17289 0 677800 -516.17289 -516.17289 -0.011273085 0.0010929678 -0.020603933 -0.01430829 -516.17289 0 677833 -516.17289 -516.17289 -0.0015110898 0.010997083 -0.002401551 -0.013128801 -516.17289 0 Loop time of 0.622686 on 1 procs for 521 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.172635799 -516.172892668 -516.172892668 Force two-norm initial, final = 0.638232 1.37257e-05 Force max component initial, final = 0.440046 1.03668e-05 Final line search alpha, max atom move = 1 1.03668e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50629 | 0.50629 | 0.50629 | 0.0 | 81.31 Neigh | 0.040913 | 0.040913 | 0.040913 | 0.0 | 6.57 Comm | 0.015429 | 0.015429 | 0.015429 | 0.0 | 2.48 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.01281 | 0.01281 | 0.01281 | 0.0 | 2.06 Other | | 0.04712 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 677833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677833 -516.13016 -516.13016 205.82436 -497.51543 556.99388 557.99462 -516.13016 0 677900 -516.13117 -516.13117 -5.3009048 -23.458194 32.14685 -24.59137 -516.13117 0 678000 -516.13119 -516.13119 0.48526645 0.39295715 0.12171183 0.94113037 -516.13119 0 678100 -516.13119 -516.13119 0.88375874 1.4754514 0.7140606 0.46176424 -516.13119 0 678200 -516.13119 -516.13119 -0.011620445 0.37777785 -0.11081445 -0.30182473 -516.13119 0 678300 -516.13119 -516.13119 9.2410175e-06 0.00057308363 -0.00050057498 -4.478559e-05 -516.13119 0 678400 -516.13119 -516.13119 9.2991162e-06 1.4773891e-05 4.2271753e-06 8.8962826e-06 -516.13119 0 678438 -516.13119 -516.13119 -6.1194367e-07 -1.192214e-06 -1.3016608e-06 6.5804385e-07 -516.13119 0 Loop time of 1.10262 on 1 procs for 605 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.130162328 -516.131190771 -516.131190771 Force two-norm initial, final = 0.751009 1.50053e-09 Force max component initial, final = 0.440636 1.02779e-09 Final line search alpha, max atom move = 1 1.02779e-09 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9515 | 0.9515 | 0.9515 | 0.0 | 86.29 Neigh | 0.023065 | 0.023065 | 0.023065 | 0.0 | 2.09 Comm | 0.030583 | 0.030583 | 0.030583 | 0.0 | 2.77 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.06 Other | | 0.09674 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678438 -516.07438 -516.07438 289.74415 -407.74148 518.62329 758.35063 -516.07438 0 678500 -516.0761 -516.0761 -28.827999 0.91913195 -49.981876 -37.421254 -516.0761 0 678600 -516.07613 -516.07613 -0.55606023 0.84105751 -2.5135396 0.0043013722 -516.07613 0 678700 -516.07613 -516.07613 -0.40395528 0.093177367 -0.8721163 -0.43292689 -516.07613 0 678800 -516.07613 -516.07613 -0.061250357 -0.044989574 -0.082011562 -0.056749934 -516.07613 0 678900 -516.07613 -516.07613 0.00018898707 -0.00028175644 0.0011080524 -0.00025933473 -516.07613 0 679000 -516.07613 -516.07613 -4.0915727e-05 -2.119283e-05 -7.8508294e-05 -2.3046057e-05 -516.07613 0 679100 -516.07613 -516.07613 3.2828571e-08 7.2212541e-08 -2.0422981e-07 2.3050298e-07 -516.07613 0 679116 -516.07613 -516.07613 -1.4948484e-08 -4.4888546e-07 -6.4702997e-07 1.05107e-06 -516.07613 0 Loop time of 0.949359 on 1 procs for 678 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.074381407 -516.076129381 -516.076129381 Force two-norm initial, final = 0.818508 1.04532e-09 Force max component initial, final = 0.598921 8.30047e-10 Final line search alpha, max atom move = 1 8.30047e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81942 | 0.81942 | 0.81942 | 0.0 | 86.31 Neigh | 0.019197 | 0.019197 | 0.019197 | 0.0 | 2.02 Comm | 0.035295 | 0.035295 | 0.035295 | 0.0 | 3.72 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.07 Other | | 0.07461 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679116 -516.0166 -516.0166 333.35206 -280.7955 453.5948 827.25689 -516.0166 0 679200 -516.01858 -516.01858 -7.1652576 -11.311891 -5.7612994 -4.4225822 -516.01858 0 679300 -516.01859 -516.01859 0.50586747 3.2896236 0.68962727 -2.4616484 -516.01859 0 679400 -516.01859 -516.01859 0.046735252 0.50399308 0.13980605 -0.50359337 -516.01859 0 679500 -516.01859 -516.01859 -0.21661969 -0.20300554 -0.23614769 -0.21070585 -516.01859 0 679600 -516.01859 -516.01859 0.0015973984 0.0024813002 -1.4927615e-05 0.0023258226 -516.01859 0 679700 -516.01859 -516.01859 1.7502136e-05 -5.7646297e-05 -7.8445279e-05 0.00018859798 -516.01859 0 679800 -516.01859 -516.01859 4.1415905e-08 -4.5142187e-07 3.9832133e-07 1.7734825e-07 -516.01859 0 679900 -516.01859 -516.01859 -1.28725e-07 -1.0002225e-07 -1.8659789e-07 -9.9554851e-08 -516.01859 0 679908 -516.01859 -516.01859 9.6532265e-08 -2.0208206e-08 1.3466629e-07 1.7513871e-07 -516.01859 0 Loop time of 1.14621 on 1 procs for 792 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.016597217 -516.01859154 -516.01859154 Force two-norm initial, final = 0.80642 1.79565e-10 Force max component initial, final = 0.653448 1.38334e-10 Final line search alpha, max atom move = 1 1.38334e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9792 | 0.9792 | 0.9792 | 0.0 | 85.43 Neigh | 0.028426 | 0.028426 | 0.028426 | 0.0 | 2.48 Comm | 0.039419 | 0.039419 | 0.039419 | 0.0 | 3.44 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.07 Other | | 0.09814 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 679908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679908 -515.96539 -515.96539 347.6018 -124.96523 373.69452 794.07611 -515.96539 0 680000 -515.96715 -515.96715 -1.9210433 -5.2153444 -0.81101301 0.26322741 -515.96715 0 680100 -515.96716 -515.96716 4.2798584 2.8481942 5.6925325 4.2988485 -515.96716 0 680200 -515.96716 -515.96716 -0.0018986443 0.014712769 -0.023532585 0.0031238833 -515.96716 0 680220 -515.96716 -515.96716 -0.0023869693 0.032575922 0.011242716 -0.050979546 -515.96716 0 Loop time of 0.394582 on 1 procs for 312 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.965385253 -515.967164617 -515.967164617 Force two-norm initial, final = 0.728435 4.87739e-05 Force max component initial, final = 0.627359 4.02753e-05 Final line search alpha, max atom move = 1 4.02753e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32673 | 0.32673 | 0.32673 | 0.0 | 82.80 Neigh | 0.030072 | 0.030072 | 0.030072 | 0.0 | 7.62 Comm | 0.010539 | 0.010539 | 0.010539 | 0.0 | 2.67 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.08 Other | | 0.02686 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680220 -515.92683 -515.92683 345.6347 56.395989 288.33103 692.1771 -515.92683 0 680300 -515.92813 -515.92813 5.9745903 8.1151248 10.872373 -1.063727 -515.92813 0 680400 -515.92814 -515.92814 3.4856138 6.4136491 2.2502132 1.7929791 -515.92814 0 680500 -515.92814 -515.92814 0.14891392 0.33644259 0.16109377 -0.050794604 -515.92814 0 680600 -515.92814 -515.92814 0.040223392 -0.35704067 0.068309475 0.40940137 -515.92814 0 680700 -515.92814 -515.92814 -0.0014779778 0.0093457451 0.0055372428 -0.019316921 -515.92814 0 680797 -515.92814 -515.92814 -0.0013645098 0.0025938125 0.0028081764 -0.0094955183 -515.92814 0 Loop time of 0.644146 on 1 procs for 577 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.926831376 -515.928139422 -515.928139422 Force two-norm initial, final = 0.617565 8.27652e-06 Force max component initial, final = 0.546966 7.50356e-06 Final line search alpha, max atom move = 1 7.50356e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5354 | 0.5354 | 0.5354 | 0.0 | 83.12 Neigh | 0.035582 | 0.035582 | 0.035582 | 0.0 | 5.52 Comm | 0.016488 | 0.016488 | 0.016488 | 0.0 | 2.56 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.08 Other | | 0.05602 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 680797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680797 -515.90239 -515.90239 166.35177 -124.38171 168.68475 454.75227 -515.90239 0 680800 -515.90247 -515.90247 170.96623 111.78452 10.665113 390.44905 -515.90247 0 680900 -515.9029 -515.9029 3.0765558 3.8669323 5.7188518 -0.35611666 -515.9029 0 681000 -515.9029 -515.9029 0.78170569 0.68144795 0.7115493 0.95211982 -515.9029 0 681100 -515.9029 -515.9029 -0.11975568 -0.1355509 -0.61384459 0.39012844 -515.9029 0 681200 -515.9029 -515.9029 -0.0052495027 0.0012127155 -0.02889511 0.011933887 -515.9029 0 681300 -515.9029 -515.9029 0.00011576575 -0.00015524148 3.2179495e-06 0.00049932079 -515.9029 0 681400 -515.9029 -515.9029 5.6057803e-07 -9.2702642e-06 1.9140021e-05 -8.1880228e-06 -515.9029 0 681500 -515.9029 -515.9029 1.8405525e-08 1.0396072e-08 1.1837145e-08 3.2983359e-08 -515.9029 0 681581 -515.9029 -515.9029 -3.449351e-08 2.6601175e-09 -7.417897e-08 -3.1961676e-08 -515.9029 0 Loop time of 1.4788 on 1 procs for 784 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.902393145 -515.902903787 -515.902903787 Force two-norm initial, final = 0.408306 6.42938e-11 Force max component initial, final = 0.359425 5.86343e-11 Final line search alpha, max atom move = 1 5.86343e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2666 | 1.2666 | 1.2666 | 0.0 | 85.65 Neigh | 0.049299 | 0.049299 | 0.049299 | 0.0 | 3.33 Comm | 0.054048 | 0.054048 | 0.054048 | 0.0 | 3.65 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.06 Other | | 0.1079 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 681581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681581 -515.88927 -515.88927 93.350514 -60.376634 75.570381 264.8578 -515.88927 0 681600 -515.88939 -515.88939 -30.157359 -34.108533 -29.926928 -26.436618 -515.88939 0 681700 -515.88941 -515.88941 1.9573838 4.294718 4.0042448 -2.4268115 -515.88941 0 681800 -515.88941 -515.88941 0.016413267 -0.054954496 0.057588878 0.046605418 -515.88941 0 681891 -515.88941 -515.88941 0.069785339 0.0044002077 0.043928883 0.16102693 -515.88941 0 Loop time of 0.373385 on 1 procs for 310 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889273499 -515.889411006 -515.889411006 Force two-norm initial, final = 0.227652 0.000136992 Force max component initial, final = 0.209358 0.000127281 Final line search alpha, max atom move = 1 0.000127281 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31069 | 0.31069 | 0.31069 | 0.0 | 83.21 Neigh | 0.024404 | 0.024404 | 0.024404 | 0.0 | 6.54 Comm | 0.0098627 | 0.0098627 | 0.0098627 | 0.0 | 2.64 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.09 Other | | 0.02803 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 681891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681891 -515.88821 -515.88821 36.061703 39.121265 -11.656269 80.720112 -515.88821 0 681900 -515.88821 -515.88821 -8.8549145 7.2854239 -11.887641 -21.962526 -515.88821 0 682000 -515.88822 -515.88822 0.077194662 0.054802828 0.076955494 0.099825664 -515.88822 0 682100 -515.88822 -515.88822 -9.8049611e-05 -0.00045069957 0.00023015987 -7.3609136e-05 -515.88822 0 682200 -515.88822 -515.88822 -0.00010421578 -0.00014476541 0.0001555063 -0.00032338822 -515.88822 0 682234 -515.88822 -515.88822 7.8540926e-06 1.4947474e-05 6.7349241e-06 1.8798799e-06 -515.88822 0 Loop time of 0.512334 on 1 procs for 343 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.888208858 -515.888217916 -515.888217916 Force two-norm initial, final = 0.0725781 1.74339e-08 Force max component initial, final = 0.0638092 1.18161e-08 Final line search alpha, max atom move = 1 1.18161e-08 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43677 | 0.43677 | 0.43677 | 0.0 | 85.25 Neigh | 0.0031681 | 0.0031681 | 0.0031681 | 0.0 | 0.62 Comm | 0.03237 | 0.03237 | 0.03237 | 0.0 | 6.32 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.07 Other | | 0.0396 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682234 -515.89882 -515.89882 -17.052692 137.08628 -95.751005 -92.493346 -515.89882 0 682300 -515.89893 -515.89893 0.37394515 0.53819734 0.56681519 0.016822925 -515.89893 0 682400 -515.89893 -515.89893 -0.67868553 -0.038884804 -1.6156323 -0.38153947 -515.89893 0 682500 -515.89893 -515.89893 -0.058782927 -0.1448008 -0.13007465 0.098526672 -515.89893 0 682600 -515.89893 -515.89893 -0.00158969 0.00011020728 -0.0020512528 -0.0028280244 -515.89893 0 682667 -515.89893 -515.89893 1.9392826e-05 7.6607648e-05 6.201474e-05 -8.0443911e-05 -515.89893 0 Loop time of 0.543496 on 1 procs for 433 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.898817315 -515.898929123 -515.898929123 Force two-norm initial, final = 0.162154 1.27309e-07 Force max component initial, final = 0.108369 6.35933e-08 Final line search alpha, max atom move = 1 6.35933e-08 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44918 | 0.44918 | 0.44918 | 0.0 | 82.65 Neigh | 0.0049627 | 0.0049627 | 0.0049627 | 0.0 | 0.91 Comm | 0.011548 | 0.011548 | 0.011548 | 0.0 | 2.12 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.08 Other | | 0.07731 | | | 14.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 682667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682667 -515.92127 -515.92127 -171.5762 -11.389436 -198.6053 -304.73387 -515.92127 0 682700 -515.92179 -515.92179 39.887232 13.427348 81.851958 24.38239 -515.92179 0 682800 -515.92181 -515.92181 5.5046971 1.2353657 4.4140303 10.864695 -515.92181 0 682900 -515.92181 -515.92181 -0.31048103 0.45359812 -0.62139189 -0.76364932 -515.92181 0 683000 -515.92181 -515.92181 -0.2703214 -0.021077134 -0.3427598 -0.44712728 -515.92181 0 683050 -515.92181 -515.92181 0.00038644929 -0.0022949569 0.0037773598 -0.00032305502 -515.92181 0 Loop time of 0.641609 on 1 procs for 383 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.921265948 -515.921807491 -515.921807491 Force two-norm initial, final = 0.311641 1.26611e-05 Force max component initial, final = 0.240893 2.98574e-06 Final line search alpha, max atom move = 1 2.98574e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5399 | 0.5399 | 0.5399 | 0.0 | 84.15 Neigh | 0.018093 | 0.018093 | 0.018093 | 0.0 | 2.82 Comm | 0.027448 | 0.027448 | 0.027448 | 0.0 | 4.28 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.01 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.06 Other | | 0.05571 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683050 -515.95726 -515.95726 -217.18922 53.3837 -279.5827 -425.36866 -515.95726 0 683100 -515.95821 -515.95821 -0.5868924 -4.4415147 5.2444067 -2.5635692 -515.95821 0 683200 -515.95824 -515.95824 -11.063453 -5.4162779 -14.308678 -13.465404 -515.95824 0 683300 -515.95824 -515.95824 -0.026097569 0.36456075 -0.096804998 -0.34604845 -515.95824 0 683400 -515.95824 -515.95824 0.057883406 0.093891985 -0.14112417 0.2208824 -515.95824 0 683453 -515.95824 -515.95824 -0.026298456 -0.027111161 -0.096468024 0.044683817 -515.95824 0 Loop time of 0.813515 on 1 procs for 403 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.957259674 -515.958236178 -515.958236178 Force two-norm initial, final = 0.434188 8.72374e-05 Force max component initial, final = 0.336218 7.6242e-05 Final line search alpha, max atom move = 1 7.6242e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68161 | 0.68161 | 0.68161 | 0.0 | 83.79 Neigh | 0.024406 | 0.024406 | 0.024406 | 0.0 | 3.00 Comm | 0.01233 | 0.01233 | 0.01233 | 0.0 | 1.52 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.05 Other | | 0.09466 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 683453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683453 -516.00205 -516.00205 -197.39657 212.36496 -345.58872 -458.96596 -516.00205 0 683500 -516.00322 -516.00322 -72.296689 -18.879588 -72.054012 -125.95647 -516.00322 0 683600 -516.00325 -516.00325 0.1062575 0.80022738 -0.90470459 0.42324971 -516.00325 0 683700 -516.00325 -516.00325 0.24061305 0.042329784 -0.075148066 0.75465744 -516.00325 0 683800 -516.00325 -516.00325 0.06285222 -0.49926511 0.54218228 0.1456395 -516.00325 0 683900 -516.00325 -516.00325 0.14388304 0.35325566 -0.028582345 0.1069758 -516.00325 0 683921 -516.00325 -516.00325 -0.017959051 -0.035347423 -0.028800209 0.01027048 -516.00325 0 Loop time of 0.841677 on 1 procs for 468 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.002053225 -516.003245616 -516.003245616 Force two-norm initial, final = 0.514108 4.37517e-05 Force max component initial, final = 0.362721 2.79284e-05 Final line search alpha, max atom move = 1 2.79284e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65795 | 0.65795 | 0.65795 | 0.0 | 78.17 Neigh | 0.069109 | 0.069109 | 0.069109 | 0.0 | 8.21 Comm | 0.013366 | 0.013366 | 0.013366 | 0.0 | 1.59 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.06 Other | | 0.1007 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683921 -516.04866 -516.04866 -153.90265 349.08174 -401.74176 -409.04794 -516.04866 0 684000 -516.04974 -516.04974 4.3944455 5.6844264 -18.828468 26.327378 -516.04974 0 684100 -516.04976 -516.04976 -0.066097337 -1.5827375 -1.0526597 2.4371052 -516.04976 0 684200 -516.04976 -516.04976 0.021496948 0.024260233 0.025872113 0.014358498 -516.04976 0 684300 -516.04976 -516.04976 -6.169979e-06 0.0001748119 -8.2897441e-05 -0.0001104244 -516.04976 0 684400 -516.04976 -516.04976 -3.9643644e-07 9.3337461e-07 -2.082697e-06 -3.9986941e-08 -516.04976 0 684500 -516.04976 -516.04976 -1.7007987e-07 -8.2949491e-08 -2.4058171e-07 -1.8670839e-07 -516.04976 0 684535 -516.04976 -516.04976 3.403067e-08 -5.4883956e-10 6.78619e-08 3.4778949e-08 -516.04976 0 Loop time of 1.04181 on 1 procs for 614 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.048656272 -516.049761495 -516.049761495 Force two-norm initial, final = 0.556081 6.26506e-11 Force max component initial, final = 0.323228 5.36258e-11 Final line search alpha, max atom move = 1 5.36258e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91507 | 0.91507 | 0.91507 | 0.0 | 87.83 Neigh | 0.028292 | 0.028292 | 0.028292 | 0.0 | 2.72 Comm | 0.030585 | 0.030585 | 0.030585 | 0.0 | 2.94 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.016725 | 0.016725 | 0.016725 | 0.0 | 1.61 Other | | 0.05102 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 684535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684535 -516.08819 -516.08819 -78.585697 461.73793 -443.24913 -254.24589 -516.08819 0 684600 -516.08889 -516.08889 3.6341851 5.8304512 4.9213813 0.15072274 -516.08889 0 684700 -516.08889 -516.08889 -3.9015225 -2.2385228 -4.2896852 -5.1763595 -516.08889 0 684800 -516.08889 -516.08889 0.10189733 0.53503775 0.23748054 -0.4668263 -516.08889 0 684900 -516.08889 -516.08889 -0.016833086 0.0084474642 -0.028517989 -0.030428733 -516.08889 0 685000 -516.08889 -516.08889 0.0027856729 0.016174729 0.0041608512 -0.011978561 -516.08889 0 685025 -516.08889 -516.08889 0.00021252194 -0.002116619 0.0060046049 -0.0032504201 -516.08889 0 Loop time of 1.01855 on 1 procs for 490 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.088187719 -516.088893085 -516.088893085 Force two-norm initial, final = 0.560008 7.34682e-06 Force max component initial, final = 0.364824 4.7449e-06 Final line search alpha, max atom move = 1 4.7449e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82526 | 0.82526 | 0.82526 | 0.0 | 81.02 Neigh | 0.045653 | 0.045653 | 0.045653 | 0.0 | 4.48 Comm | 0.043136 | 0.043136 | 0.043136 | 0.0 | 4.24 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.06 Other | | 0.1038 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 46 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685025 -516.11049 -516.11049 42.00652 545.66055 -457.98903 38.348039 -516.11049 0 685100 -516.1107 -516.1107 -0.061751667 0.1188208 0.049562779 -0.35363858 -516.1107 0 685200 -516.1107 -516.1107 0.0070591506 -0.0041052821 -0.012049128 0.037331862 -516.1107 0 685300 -516.1107 -516.1107 -0.0010093741 0.00085071933 -0.0018815051 -0.0019973365 -516.1107 0 685400 -516.1107 -516.1107 2.4358134e-06 0.00012910775 -0.00010515731 -1.6643006e-05 -516.1107 0 685422 -516.1107 -516.1107 -1.6218642e-06 -2.0447486e-06 -1.1788191e-06 -1.642025e-06 -516.1107 0 Loop time of 0.729119 on 1 procs for 397 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.110490159 -516.110699973 -516.110699973 Force two-norm initial, final = 0.567323 1.94026e-08 Force max component initial, final = 0.431102 4.59111e-09 Final line search alpha, max atom move = 1 4.59111e-09 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6386 | 0.6386 | 0.6386 | 0.0 | 87.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02639 | 0.02639 | 0.02639 | 0.0 | 3.62 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.05 Other | | 0.06365 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 685422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685422 -516.10562 -516.10562 -28.201642 446.66166 -483.27731 -47.989268 -516.10562 0 685500 -516.10571 -516.10571 0.06019111 0.6839775 -0.22841087 -0.2749933 -516.10571 0 685600 -516.10571 -516.10571 0.010389498 0.0091289226 0.011740545 0.010299027 -516.10571 0 685683 -516.10571 -516.10571 -0.00048717583 -2.9403083e-05 -0.00078966281 -0.0006424616 -516.10571 0 Loop time of 0.259969 on 1 procs for 261 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.105622126 -516.105714347 -516.105714347 Force two-norm initial, final = 0.521492 8.13553e-07 Force max component initial, final = 0.381823 6.24026e-07 Final line search alpha, max atom move = 1 6.24026e-07 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2275 | 0.2275 | 0.2275 | 0.0 | 87.51 Neigh | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.29 Comm | 0.0076542 | 0.0076542 | 0.0076542 | 0.0 | 2.94 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.10 Other | | 0.02375 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 685683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685683 -516.06594 -516.06594 50.769416 383.75207 -459.99742 228.5536 -516.06594 0 685700 -516.06654 -516.06654 -6.1965889 22.884773 -6.1778601 -35.29668 -516.06654 0 685800 -516.06657 -516.06657 -0.30246615 -0.18655499 -0.71881194 -0.0020315227 -516.06657 0 685900 -516.06657 -516.06657 -0.5835508 -0.55042605 -0.50780219 -0.69242415 -516.06657 0 685950 -516.06657 -516.06657 0.0067854024 0.0028932245 0.0051291559 0.012333827 -516.06657 0 Loop time of 0.419131 on 1 procs for 267 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.065940832 -516.066573482 -516.066573482 Force two-norm initial, final = 0.523148 1.81617e-05 Force max component initial, final = 0.363424 9.74396e-06 Final line search alpha, max atom move = 1 9.74396e-06 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35928 | 0.35928 | 0.35928 | 0.0 | 85.72 Neigh | 0.0090647 | 0.0090647 | 0.0090647 | 0.0 | 2.16 Comm | 0.0077715 | 0.0077715 | 0.0077715 | 0.0 | 1.85 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.06 Other | | 0.04268 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685950 -515.98799 -515.98799 260.10848 347.79077 -383.02883 815.5635 -515.98799 0 686000 -515.9909 -515.9909 18.813736 -4.4876814 56.838053 4.0908365 -515.9909 0 686100 -515.99101 -515.99101 -0.75635416 -4.5865926 -4.5834909 6.901021 -515.99101 0 686200 -515.99101 -515.99101 0.42057214 1.4252797 0.078475859 -0.24203911 -515.99101 0 686300 -515.99101 -515.99101 0.0067321336 -0.12490614 0.048772799 0.096329738 -515.99101 0 686400 -515.99101 -515.99101 -4.009176e-06 -3.0072451e-05 -7.368181e-05 9.1726733e-05 -515.99101 0 686486 -515.99101 -515.99101 -4.7366597e-06 -4.0424726e-06 -3.1006976e-06 -7.066809e-06 -515.99101 0 Loop time of 1.14552 on 1 procs for 536 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.987992723 -515.991011337 -515.991011337 Force two-norm initial, final = 0.812259 7.1046e-09 Force max component initial, final = 0.644372 5.58286e-09 Final line search alpha, max atom move = 1 5.58286e-09 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93567 | 0.93567 | 0.93567 | 0.0 | 81.68 Neigh | 0.057428 | 0.057428 | 0.057428 | 0.0 | 5.01 Comm | 0.052412 | 0.052412 | 0.052412 | 0.0 | 4.58 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Modify | 0.0045493 | 0.0045493 | 0.0045493 | 0.0 | 0.40 Other | | 0.09537 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686486 -515.87733 -515.87733 440.17477 276.2681 -291.33097 1335.5872 -515.87733 0 686500 -515.8831 -515.8831 -35.048026 73.2125 276.78233 -455.13891 -515.8831 0 686600 -515.88403 -515.88403 33.366215 -6.1808838 42.461595 63.817935 -515.88403 0 686700 -515.88405 -515.88405 0.63958756 4.0660921 0.53165361 -2.678983 -515.88405 0 686800 -515.88405 -515.88405 0.03895933 0.079358538 -0.053670685 0.091190137 -515.88405 0 686900 -515.88405 -515.88405 -0.0074543055 -0.025651597 0.0077534415 -0.0044647611 -515.88405 0 686973 -515.88405 -515.88405 3.2409963e-05 2.8649107e-05 3.6747522e-05 3.1833261e-05 -515.88405 0 Loop time of 0.622106 on 1 procs for 487 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.877334156 -515.884049931 -515.884049931 Force two-norm initial, final = 1.17692 6.24836e-08 Force max component initial, final = 1.05542 2.90513e-08 Final line search alpha, max atom move = 1 2.90513e-08 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49556 | 0.49556 | 0.49556 | 0.0 | 79.66 Neigh | 0.062357 | 0.062357 | 0.062357 | 0.0 | 10.02 Comm | 0.016205 | 0.016205 | 0.016205 | 0.0 | 2.60 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.08 Other | | 0.04736 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 686973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686973 -515.74582 -515.74582 588.83479 196.62521 -185.54411 1755.4233 -515.74582 0 687000 -515.75541 -515.75541 320.2221 792.92738 137.82774 29.911174 -515.75541 0 687100 -515.7563 -515.7563 -1.9750221 -1.9488042 0.61524594 -4.5915081 -515.7563 0 687200 -515.75631 -515.75631 -0.013675406 -0.62038543 1.1943499 -0.61499064 -515.75631 0 687249 -515.75631 -515.75631 0.036174317 0.060162067 -0.048327387 0.096688272 -515.75631 0 Loop time of 0.31637 on 1 procs for 276 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.745822369 -515.756305569 -515.756305569 Force two-norm initial, final = 1.49545 0.000108224 Force max component initial, final = 1.3876 7.64175e-05 Final line search alpha, max atom move = 1 7.64175e-05 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25098 | 0.25098 | 0.25098 | 0.0 | 79.33 Neigh | 0.02786 | 0.02786 | 0.02786 | 0.0 | 8.81 Comm | 0.010346 | 0.010346 | 0.010346 | 0.0 | 3.27 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.09 Other | | 0.02682 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687249 -515.60726 -515.60726 690.08726 136.0838 -83.95606 2018.134 -515.60726 0 687300 -515.61992 -515.61992 -61.717434 -8.6463823 -214.16882 37.662896 -515.61992 0 687400 -515.62029 -515.62029 -9.5825283 -11.281129 -2.5240136 -14.942443 -515.62029 0 687500 -515.6203 -515.6203 0.43867512 0.40773123 0.38120991 0.52708421 -515.6203 0 687600 -515.6203 -515.6203 0.20929004 0.15164096 0.28281134 0.19341781 -515.6203 0 687700 -515.6203 -515.6203 0.0078568303 0.082832913 -0.060355029 0.0010926072 -515.6203 0 687800 -515.6203 -515.6203 0.00082993137 0.0027407042 0.0012949821 -0.0015458922 -515.6203 0 687900 -515.6203 -515.6203 1.8190199e-06 3.4551839e-06 4.7675574e-06 -2.7656816e-06 -515.6203 0 688000 -515.6203 -515.6203 -2.4823587e-08 3.4220743e-09 -4.4734453e-08 -3.3158382e-08 -515.6203 0 688055 -515.6203 -515.6203 -3.7379002e-08 -3.2860627e-08 -3.2852539e-08 -4.6423841e-08 -515.6203 0 Loop time of 1.07591 on 1 procs for 806 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.607257598 -515.620301762 -515.620301762 Force two-norm initial, final = 1.70029 5.32679e-11 Force max component initial, final = 1.59589 3.67065e-11 Final line search alpha, max atom move = 1 3.67065e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91697 | 0.91697 | 0.91697 | 0.0 | 85.23 Neigh | 0.04653 | 0.04653 | 0.04653 | 0.0 | 4.32 Comm | 0.029214 | 0.029214 | 0.029214 | 0.0 | 2.72 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.08 Other | | 0.08217 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688055 -515.47356 -515.47356 744.51259 107.22799 3.9913743 2122.3184 -515.47356 0 688100 -515.48691 -515.48691 -3.8076012 -60.378309 -8.1303644 57.08587 -515.48691 0 688200 -515.4874 -515.4874 -14.948944 -1.9421638 -29.109182 -13.795487 -515.4874 0 688300 -515.48741 -515.48741 -1.606798 -6.7126811 3.2753482 -1.3830611 -515.48741 0 688400 -515.48741 -515.48741 -0.097907157 -1.2943669 1.1509272 -0.15028177 -515.48741 0 688500 -515.48741 -515.48741 -0.16497754 0.010244918 -0.70223704 0.19705949 -515.48741 0 688600 -515.48741 -515.48741 -0.0047802453 -0.011078968 0.0025523589 -0.005814127 -515.48741 0 688672 -515.48741 -515.48741 -4.3600454e-05 7.8119377e-05 -9.7201794e-05 -0.00011171894 -515.48741 0 Loop time of 1.30768 on 1 procs for 617 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.473558942 -515.487406612 -515.487406612 Force two-norm initial, final = 1.78097 1.96822e-07 Force max component initial, final = 1.67908 8.83797e-08 Final line search alpha, max atom move = 1 8.83797e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0753 | 1.0753 | 1.0753 | 0.0 | 82.23 Neigh | 0.13149 | 0.13149 | 0.13149 | 0.0 | 10.06 Comm | 0.020874 | 0.020874 | 0.020874 | 0.0 | 1.60 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.05 Other | | 0.07925 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 688672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688672 -515.35033 -515.35033 620.48112 -112.74563 -35.401551 2009.5905 -515.35033 0 688700 -515.36134 -515.36134 -428.85591 -141.07457 -797.91274 -347.58042 -515.36134 0 688800 -515.36244 -515.36244 14.245207 15.197964 15.883375 11.654283 -515.36244 0 688900 -515.36246 -515.36246 1.1311609 0.24218998 7.8689227 -4.7176298 -515.36246 0 689000 -515.36246 -515.36246 0.13905991 0.50121951 -0.16510745 0.081067657 -515.36246 0 689100 -515.36246 -515.36246 -0.032225987 0.017924008 0.065854794 -0.18045676 -515.36246 0 689140 -515.36246 -515.36246 -0.026103325 -0.036675622 -0.025577994 -0.016056357 -515.36246 0 Loop time of 0.963883 on 1 procs for 468 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.350328025 -515.362459151 -515.362459151 Force two-norm initial, final = 1.68474 3.89261e-05 Force max component initial, final = 1.59074 2.90495e-05 Final line search alpha, max atom move = 1 2.90495e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77337 | 0.77337 | 0.77337 | 0.0 | 80.24 Neigh | 0.119 | 0.119 | 0.119 | 0.0 | 12.35 Comm | 0.015283 | 0.015283 | 0.015283 | 0.0 | 1.59 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.05 Other | | 0.05565 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689140 -515.23713 -515.23713 582.77209 -140.47729 1.8118076 1886.9818 -515.23713 0 689200 -515.24742 -515.24742 -101.29477 -83.243972 -162.91898 -57.721348 -515.24742 0 689300 -515.24766 -515.24766 1.265027 2.2399084 -2.8448712 4.400044 -515.24766 0 689400 -515.24767 -515.24767 8.453868 3.0680184 0.53933508 21.754251 -515.24767 0 689500 -515.24767 -515.24767 -1.6506396 -1.6508091 -1.7101196 -1.59099 -515.24767 0 689547 -515.24767 -515.24767 -0.011041376 0.0024026927 0.025572625 -0.061099444 -515.24767 0 Loop time of 0.920896 on 1 procs for 407 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.237128378 -515.24766693 -515.24766693 Force two-norm initial, final = 1.5815 6.28145e-05 Force max component initial, final = 1.49437 4.83821e-05 Final line search alpha, max atom move = 1 4.83821e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69333 | 0.69333 | 0.69333 | 0.0 | 75.29 Neigh | 0.11245 | 0.11245 | 0.11245 | 0.0 | 12.21 Comm | 0.015266 | 0.015266 | 0.015266 | 0.0 | 1.66 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.05 Other | | 0.0993 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 689547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689547 -515.24772 -515.24772 -0.12729334 -0.0031053884 0.31497864 -0.69375327 -515.24772 0 689600 -515.24772 -515.24772 0.00019285385 8.4099954e-05 0.0033519243 -0.0028574627 -515.24772 0 689700 -515.24772 -515.24772 6.3870051e-05 -6.7440673e-05 0.00028513565 -2.6084822e-05 -515.24772 0 689711 -515.24772 -515.24772 -0.00034619531 -0.00026712048 -0.00050991554 -0.00026154992 -515.24772 0 Loop time of 0.338702 on 1 procs for 164 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.247717086 -515.247717088 -515.247717088 Force two-norm initial, final = 0.000629825 5.02063e-07 Force max component initial, final = 0.000549653 4.04e-07 Final line search alpha, max atom move = 1 4.04e-07 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30318 | 0.30318 | 0.30318 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046296 | 0.0046296 | 0.0046296 | 0.0 | 1.37 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.01 Modify | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.05 Other | | 0.03068 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 689711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689711 -515.13745 -515.13745 536.96634 -133.23754 34.834767 1709.3018 -515.13745 0 689800 -515.14603 -515.14603 3.310324 -3.0342914 4.4590241 8.5062392 -515.14603 0 689900 -515.14605 -515.14605 0.79560249 -0.091524973 6.5986985 -4.1203661 -515.14605 0 690000 -515.14605 -515.14605 0.72916197 1.1575673 0.3452393 0.68467936 -515.14605 0 690100 -515.14605 -515.14605 -0.10929144 0.50017001 -0.51889371 -0.30915061 -515.14605 0 690200 -515.14605 -515.14605 -0.0017336051 -0.00034824254 -0.0040287279 -0.0008238449 -515.14605 0 690300 -515.14605 -515.14605 -0.00095113231 -0.00019824847 -0.0012332249 -0.0014219235 -515.14605 0 690347 -515.14605 -515.14605 0.00073698756 0.00032971875 0.0018145934 6.6650486e-05 -515.14605 0 Loop time of 1.32656 on 1 procs for 636 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.137453045 -515.14605368 -515.14605368 Force two-norm initial, final = 1.43188 1.47279e-06 Force max component initial, final = 1.35426 1.43822e-06 Final line search alpha, max atom move = 1 1.43822e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0501 | 1.0501 | 1.0501 | 0.0 | 79.16 Neigh | 0.082034 | 0.082034 | 0.082034 | 0.0 | 6.18 Comm | 0.064301 | 0.064301 | 0.064301 | 0.0 | 4.85 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.05 Other | | 0.1293 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 690347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690347 -515.0525 -515.0525 484.54581 -105.77166 61.861172 1497.5479 -515.0525 0 690400 -515.05892 -515.05892 -26.935174 -59.10614 38.831138 -60.53052 -515.05892 0 690500 -515.05912 -515.05912 -7.2943953 5.8444059 -19.19965 -8.5279419 -515.05912 0 690600 -515.05912 -515.05912 -0.31208352 -0.59747136 -0.19397734 -0.14480185 -515.05912 0 690700 -515.05912 -515.05912 0.30190925 2.0553314 -0.19140663 -0.95819703 -515.05912 0 690800 -515.05912 -515.05912 -0.01791858 0.072861781 -0.12838123 0.0017637073 -515.05912 0 690900 -515.05912 -515.05912 -0.0054444406 -0.019183546 -0.01529402 0.018144244 -515.05912 0 690905 -515.05912 -515.05912 0.0073694129 0.01953604 -0.0069803509 0.0095525497 -515.05912 0 Loop time of 1.13116 on 1 procs for 558 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.052504428 -515.059123743 -515.059123743 Force two-norm initial, final = 1.25374 1.82948e-05 Force max component initial, final = 1.18699 1.54921e-05 Final line search alpha, max atom move = 1 1.54921e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91804 | 0.91804 | 0.91804 | 0.0 | 81.16 Neigh | 0.076778 | 0.076778 | 0.076778 | 0.0 | 6.79 Comm | 0.029259 | 0.029259 | 0.029259 | 0.0 | 2.59 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.05 Other | | 0.1064 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690905 -514.98292 -514.98292 431.32367 -61.526449 85.397523 1270.0999 -514.98292 0 691000 -514.98771 -514.98771 -48.025824 -84.682769 -2.8057024 -56.589002 -514.98771 0 691100 -514.98772 -514.98772 -1.0153962 0.78331044 -2.4307535 -1.3987454 -514.98772 0 691200 -514.98772 -514.98772 -0.11073648 -0.18432511 -0.057318305 -0.090566018 -514.98772 0 691300 -514.98772 -514.98772 -0.026575581 -0.015373267 -0.035692538 -0.028660939 -514.98772 0 691332 -514.98772 -514.98772 -0.00086401401 -0.00093331974 -0.00057320448 -0.0010855178 -514.98772 0 Loop time of 0.932393 on 1 procs for 427 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.982915529 -514.987722684 -514.987722684 Force two-norm initial, final = 1.06285 1.25881e-06 Force max component initial, final = 1.0071 8.60737e-07 Final line search alpha, max atom move = 1 8.60737e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70463 | 0.70463 | 0.70463 | 0.0 | 75.57 Neigh | 0.060813 | 0.060813 | 0.060813 | 0.0 | 6.52 Comm | 0.053428 | 0.053428 | 0.053428 | 0.0 | 5.73 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.05 Other | | 0.1129 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691332 -514.92897 -514.92897 380.93435 -2.3757609 106.16722 1039.0116 -514.92897 0 691400 -514.93214 -514.93214 13.243129 17.902214 -14.321616 36.14879 -514.93214 0 691500 -514.93222 -514.93222 3.9830632 4.6150458 1.1654017 6.1687421 -514.93222 0 691600 -514.93222 -514.93222 -0.81918912 1.7568398 -2.6893569 -1.5250503 -514.93222 0 691700 -514.93222 -514.93222 -0.19036369 -0.77028209 0.23432506 -0.035134037 -514.93222 0 691783 -514.93222 -514.93222 -0.040417321 -0.036491632 -0.04640414 -0.03835619 -514.93222 0 Loop time of 0.722954 on 1 procs for 451 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.928974659 -514.932216462 -514.932216462 Force two-norm initial, final = 0.870486 6.57712e-05 Force max component initial, final = 0.82416 3.68184e-05 Final line search alpha, max atom move = 1 3.68184e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5996 | 0.5996 | 0.5996 | 0.0 | 82.94 Neigh | 0.03917 | 0.03917 | 0.03917 | 0.0 | 5.42 Comm | 0.024576 | 0.024576 | 0.024576 | 0.0 | 3.40 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.07 Other | | 0.05898 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 73 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 : 691783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691783 -514.89029 -514.89029 292.32848 49.756035 45.774571 781.45485 -514.89029 0 691800 -514.89193 -514.89193 -177.27671 -195.45908 -260.73538 -75.635661 -514.89193 0 691900 -514.89214 -514.89214 -3.0810167 -5.5578011 10.116968 -13.802218 -514.89214 0 692000 -514.89214 -514.89214 -0.91764075 2.1781891 -4.0482113 -0.88290006 -514.89214 0 692100 -514.89214 -514.89214 0.044757321 -0.012677997 0.060447406 0.086502555 -514.89214 0 692110 -514.89214 -514.89214 0.015437438 0.021011022 0.020221868 0.0050794253 -514.89214 0 Loop time of 0.745849 on 1 procs for 327 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.890289704 -514.892144846 -514.892144846 Force two-norm initial, final = 0.6537 3.07949e-05 Force max component initial, final = 0.620054 1.66752e-05 Final line search alpha, max atom move = 1 1.66752e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61334 | 0.61334 | 0.61334 | 0.0 | 82.23 Neigh | 0.064385 | 0.064385 | 0.064385 | 0.0 | 8.63 Comm | 0.011982 | 0.011982 | 0.011982 | 0.0 | 1.61 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.01 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.05 Other | | 0.05568 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 692110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692110 -514.86589 -514.86589 210.43002 108.84365 -11.991558 534.43796 -514.86589 0 692200 -514.86676 -514.86676 13.250498 -8.8046634 43.248091 5.308067 -514.86676 0 692300 -514.86677 -514.86677 0.6011027 0.31980085 -0.53025381 2.0137611 -514.86677 0 692400 -514.86677 -514.86677 0.079963857 -0.040453251 0.085471247 0.19487358 -514.86677 0 692500 -514.86677 -514.86677 -0.037300174 -0.032274036 -0.099277567 0.019651081 -514.86677 0 692600 -514.86677 -514.86677 -5.2446887e-05 -3.0633023e-05 -5.6423927e-05 -7.0283709e-05 -514.86677 0 692609 -514.86677 -514.86677 0.0002878318 0.00027150935 -0.00018883229 0.00078081833 -514.86677 0 Loop time of 1.02169 on 1 procs for 499 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.865894483 -514.866771829 -514.866771829 Force two-norm initial, final = 0.453843 6.97815e-07 Force max component initial, final = 0.424156 6.19706e-07 Final line search alpha, max atom move = 1 6.19706e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82572 | 0.82572 | 0.82572 | 0.0 | 80.82 Neigh | 0.11309 | 0.11309 | 0.11309 | 0.0 | 11.07 Comm | 0.015256 | 0.015256 | 0.015256 | 0.0 | 1.49 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.05 Other | | 0.06704 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 692609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692609 -514.85378 -514.85378 70.27559 -30.406633 -10.303904 251.53731 -514.85378 0 692700 -514.85398 -514.85398 -0.020456345 2.7490963 -2.9620773 0.15161201 -514.85398 0 692800 -514.85398 -514.85398 -0.049246211 -0.025289298 0.28302413 -0.40547346 -514.85398 0 692900 -514.85398 -514.85398 -0.010459649 -0.01138522 -0.01388571 -0.0061080176 -514.85398 0 693000 -514.85398 -514.85398 0.0011590163 0.00095313572 0.0014061205 0.0011177925 -514.85398 0 693100 -514.85398 -514.85398 -1.7544989e-08 -2.002239e-07 8.9150045e-08 5.8438888e-08 -514.85398 0 693110 -514.85398 -514.85398 5.9379834e-08 1.4704352e-07 -3.7873152e-09 3.4883302e-08 -514.85398 0 Loop time of 0.841964 on 1 procs for 501 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.853777844 -514.853977723 -514.853977723 Force two-norm initial, final = 0.211364 1.21023e-10 Force max component initial, final = 0.199666 1.1673e-10 Final line search alpha, max atom move = 1 1.1673e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68254 | 0.68254 | 0.68254 | 0.0 | 81.07 Neigh | 0.065827 | 0.065827 | 0.065827 | 0.0 | 7.82 Comm | 0.03638 | 0.03638 | 0.03638 | 0.0 | 4.32 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.06 Other | | 0.0566 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 693110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693110 -514.85215 -514.85215 9.8677811 3.929342 -9.7123949 35.386396 -514.85215 0 693200 -514.85216 -514.85216 -0.15007059 0.050766411 -0.24032865 -0.26064954 -514.85216 0 693300 -514.85216 -514.85216 -0.066378796 -0.16810324 -0.033927884 0.0028947381 -514.85216 0 693400 -514.85216 -514.85216 -0.0088042186 0.0054975283 -0.0141915 -0.017718684 -514.85216 0 693500 -514.85216 -514.85216 -8.8189469e-05 -0.00041710181 0.00038877799 -0.00023624459 -514.85216 0 693600 -514.85216 -514.85216 2.6647382e-06 3.4179771e-06 2.4419867e-06 2.1342508e-06 -514.85216 0 693700 -514.85216 -514.85216 -7.0926605e-09 2.8306888e-09 -7.6955777e-09 -1.6413092e-08 -514.85216 0 693704 -514.85216 -514.85216 -1.4710915e-08 -1.3901962e-08 -1.5127696e-08 -1.5103086e-08 -514.85216 0 Loop time of 0.588594 on 1 procs for 594 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 = -514.852153628 -514.852157666 -514.852157666 Force two-norm initial, final = 0.030671 3.11678e-11 Force max component initial, final = 0.028091 1.20091e-11 Final line search alpha, max atom move = 1 1.20091e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51662 | 0.51662 | 0.51662 | 0.0 | 87.77 Neigh | 0.003197 | 0.003197 | 0.003197 | 0.0 | 0.54 Comm | 0.01619 | 0.01619 | 0.01619 | 0.0 | 2.75 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.10 Other | | 0.05191 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 693704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693704 -514.86121 -514.86121 -48.814127 37.910169 -9.1394831 -175.21307 -514.86121 0 693800 -514.86131 -514.86131 5.4789421 6.2514995 9.7444114 0.44091528 -514.86131 0 693900 -514.86131 -514.86131 -0.045672737 0.14599031 -0.19439021 -0.088618306 -514.86131 0 693929 -514.86131 -514.86131 0.023315406 -0.056039737 0.18519936 -0.059213406 -514.86131 0 Loop time of 0.229077 on 1 procs for 225 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 = -514.86121261 -514.861313291 -514.861313291 Force two-norm initial, final = 0.149445 0.000175429 Force max component initial, final = 0.139092 0.000147013 Final line search alpha, max atom move = 1 0.000147013 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19193 | 0.19193 | 0.19193 | 0.0 | 83.78 Neigh | 0.010827 | 0.010827 | 0.010827 | 0.0 | 4.73 Comm | 0.006747 | 0.006747 | 0.006747 | 0.0 | 2.95 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.02 Modify | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.10 Other | | 0.0193 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 693929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693929 -514.8816 -514.8816 -153.42892 -36.091007 -7.9500453 -416.24572 -514.8816 0 694000 -514.88216 -514.88216 -17.726428 -23.857802 -10.337091 -18.98439 -514.88216 0 694100 -514.88217 -514.88217 -0.15946074 1.3104807 0.023678119 -1.812541 -514.88217 0 694200 -514.88217 -514.88217 -0.69992463 -2.2384903 -1.2279623 1.3666787 -514.88217 0 694300 -514.88217 -514.88217 0.031909956 -0.078999347 0.059299645 0.11542957 -514.88217 0 694400 -514.88217 -514.88217 -0.010174019 -0.034121739 -0.010676448 0.014276132 -514.88217 0 694496 -514.88217 -514.88217 -0.004140897 -0.0031994491 -0.0077889608 -0.0014342812 -514.88217 0 Loop time of 0.865036 on 1 procs for 567 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.881597296 -514.882172217 -514.882172217 Force two-norm initial, final = 0.348425 8.29677e-06 Force max component initial, final = 0.330418 6.18206e-06 Final line search alpha, max atom move = 1 6.18206e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74005 | 0.74005 | 0.74005 | 0.0 | 85.55 Neigh | 0.03809 | 0.03809 | 0.03809 | 0.0 | 4.40 Comm | 0.01736 | 0.01736 | 0.01736 | 0.0 | 2.01 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.07 Other | | 0.06884 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 694496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694496 -514.91601 -514.91601 -240.84994 -51.852599 -27.457345 -643.23987 -514.91601 0 694500 -514.91684 -514.91684 -533.84148 -409.01066 -490.51641 -701.99738 -514.91684 0 694600 -514.9174 -514.9174 -14.782412 -37.43505 2.1512387 -9.0634238 -514.9174 0 694700 -514.91742 -514.91742 -0.72389848 -2.4901443 -1.2660984 1.5845473 -514.91742 0 694800 -514.91742 -514.91742 0.02179385 -0.28029152 0.13160731 0.21406576 -514.91742 0 694900 -514.91742 -514.91742 -0.00046104385 -0.0008417109 -0.00016933117 -0.00037208947 -514.91742 0 695000 -514.91742 -514.91742 1.8305567e-05 2.1331645e-05 1.8814579e-05 1.4770477e-05 -514.91742 0 695100 -514.91742 -514.91742 6.7134375e-07 5.2539521e-07 8.6334129e-07 6.2529475e-07 -514.91742 0 695109 -514.91742 -514.91742 1.3362796e-08 5.2265903e-08 2.720027e-08 -3.9377785e-08 -514.91742 0 Loop time of 0.765803 on 1 procs for 613 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.916012731 -514.917416686 -514.917416686 Force two-norm initial, final = 0.538734 6.86797e-11 Force max component initial, final = 0.510539 4.1475e-11 Final line search alpha, max atom move = 1 4.1475e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65325 | 0.65325 | 0.65325 | 0.0 | 85.30 Neigh | 0.031567 | 0.031567 | 0.031567 | 0.0 | 4.12 Comm | 0.019736 | 0.019736 | 0.019736 | 0.0 | 2.58 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.08 Other | | 0.0605 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 695109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695109 -514.96538 -514.96538 -315.14192 -0.90746778 -86.569725 -857.94858 -514.96538 0 695200 -514.96791 -514.96791 -16.29448 -9.0602842 -31.496402 -8.3267543 -514.96791 0 695300 -514.96793 -514.96793 0.17274155 0.18516119 0.044009744 0.28905372 -514.96793 0 695400 -514.96793 -514.96793 0.021563596 0.025501099 0.0024472095 0.036742479 -514.96793 0 695464 -514.96793 -514.96793 0.00052678185 0.00063373355 0.00045229702 0.00049431498 -514.96793 0 Loop time of 0.479603 on 1 procs for 355 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.965376136 -514.967931217 -514.967931217 Force two-norm initial, final = 0.719505 1.81595e-06 Force max component initial, final = 0.680808 5.02732e-07 Final line search alpha, max atom move = 1 5.02732e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37016 | 0.37016 | 0.37016 | 0.0 | 77.18 Neigh | 0.035142 | 0.035142 | 0.035142 | 0.0 | 7.33 Comm | 0.011315 | 0.011315 | 0.011315 | 0.0 | 2.36 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.07 Other | | 0.06257 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 695464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695464 -515.03046 -515.03046 -375.42704 48.225769 -115.64617 -1058.8607 -515.03046 0 695500 -515.03412 -515.03412 16.403871 -47.870771 46.122505 50.959878 -515.03412 0 695600 -515.0344 -515.0344 7.9718551 34.596771 5.0214161 -15.702622 -515.0344 0 695700 -515.03441 -515.03441 0.51833752 3.9085125 -2.4581858 0.10468587 -515.03441 0 695800 -515.03441 -515.03441 2.0940973 3.6290203 0.91455714 1.7387145 -515.03441 0 695900 -515.03441 -515.03441 -0.011629409 -0.024687351 -0.013375917 0.0031750404 -515.03441 0 696000 -515.03441 -515.03441 -0.00027012035 -0.0020643522 0.00011601114 0.00113798 -515.03441 0 696100 -515.03441 -515.03441 -8.418769e-05 -0.00011686896 -4.7708609e-05 -8.7985496e-05 -515.03441 0 696158 -515.03441 -515.03441 -1.9030022e-06 -2.7088689e-06 3.204062e-06 -6.2041997e-06 -515.03441 0 Loop time of 0.937574 on 1 procs for 694 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.030459067 -515.03440748 -515.03440748 Force two-norm initial, final = 0.89003 8.56853e-09 Force max component initial, final = 0.839999 4.92181e-09 Final line search alpha, max atom move = 1 4.92181e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75599 | 0.75599 | 0.75599 | 0.0 | 80.63 Neigh | 0.061034 | 0.061034 | 0.061034 | 0.0 | 6.51 Comm | 0.035686 | 0.035686 | 0.035686 | 0.0 | 3.81 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.07 Other | | 0.08405 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 696158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696158 -515.11117 -515.11117 -431.79983 84.868919 -93.65383 -1286.6146 -515.11117 0 696200 -515.11637 -515.11637 -8.9331875 32.040954 -66.423055 7.5825376 -515.11637 0 696300 -515.11668 -515.11668 3.4403609 4.6667592 4.6989196 0.95540388 -515.11668 0 696400 -515.11668 -515.11668 0.34802649 0.55369382 0.64578164 -0.15539599 -515.11668 0 696500 -515.11668 -515.11668 0.42618019 -0.23528569 0.28391541 1.2299109 -515.11668 0 696600 -515.11668 -515.11668 0.10070702 0.044997056 0.064950573 0.19217344 -515.11668 0 696700 -515.11668 -515.11668 0.028323409 0.026540826 0.018187065 0.040242335 -515.11668 0 696800 -515.11668 -515.11668 0.0036115216 -0.0039006136 -0.00040859169 0.01514377 -515.11668 0 696900 -515.11668 -515.11668 4.0282749e-05 -0.0013726738 -0.0011591673 0.0026526894 -515.11668 0 697000 -515.11668 -515.11668 -2.3854187e-07 7.3664447e-08 -9.8883526e-08 -6.9040654e-07 -515.11668 0 697027 -515.11668 -515.11668 6.9519444e-09 4.7464986e-09 1.0494966e-08 5.6143684e-09 -515.11668 0 Loop time of 1.36842 on 1 procs for 869 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.111174275 -515.116681766 -515.116681766 Force two-norm initial, final = 1.0769 1.3401e-11 Force max component initial, final = 1.02033 8.32026e-12 Final line search alpha, max atom move = 1 8.32026e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0694 | 1.0694 | 1.0694 | 0.0 | 78.15 Neigh | 0.10329 | 0.10329 | 0.10329 | 0.0 | 7.55 Comm | 0.070072 | 0.070072 | 0.070072 | 0.0 | 5.12 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.06 Other | | 0.1246 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 697027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697027 -515.20664 -515.20664 -504.45333 95.8415 -69.987717 -1539.2138 -515.20664 0 697100 -515.21398 -515.21398 -70.459567 -30.14153 -94.909871 -86.3273 -515.21398 0 697200 -515.21412 -515.21412 4.8413754 -6.7684088 24.094895 -2.8023603 -515.21412 0 697300 -515.21412 -515.21412 0.49382837 -0.93207494 0.76661021 1.6469498 -515.21412 0 697400 -515.21412 -515.21412 -0.030136732 -0.00234814 -0.10323971 0.015177659 -515.21412 0 697423 -515.21412 -515.21412 0.034964411 0.037580393 0.04207904 0.025233801 -515.21412 0 Loop time of 0.434799 on 1 procs for 396 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.206638123 -515.214121532 -515.214121532 Force two-norm initial, final = 1.28216 6.38505e-05 Force max component initial, final = 1.22019 3.3346e-05 Final line search alpha, max atom move = 1 3.3346e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33528 | 0.33528 | 0.33528 | 0.0 | 77.11 Neigh | 0.050412 | 0.050412 | 0.050412 | 0.0 | 11.59 Comm | 0.014244 | 0.014244 | 0.014244 | 0.0 | 3.28 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.09 Other | | 0.0344 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 697423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697423 -515.31575 -515.31575 -569.49574 89.569368 -42.57329 -1755.4833 -515.31575 0 697500 -515.32523 -515.32523 -16.884118 -2.4932362 -51.079645 2.9205289 -515.32523 0 697600 -515.32533 -515.32533 1.8876867 1.7981394 1.5437612 2.3211593 -515.32533 0 697700 -515.32533 -515.32533 -1.4959412 -1.1857446 -2.1315472 -1.1705319 -515.32533 0 697800 -515.32533 -515.32533 -0.04628557 -0.032265894 -0.060065192 -0.046525625 -515.32533 0 697900 -515.32533 -515.32533 -0.0009912422 -0.0019936993 0.00053897257 -0.0015189998 -515.32533 0 698000 -515.32533 -515.32533 -0.00010379491 -5.6929519e-05 -0.00014960715 -0.00010484807 -515.32533 0 698100 -515.32533 -515.32533 -1.4876954e-05 2.0055886e-05 -2.3399311e-05 -4.1287438e-05 -515.32533 0 698121 -515.32533 -515.32533 5.4765281e-06 8.3183345e-06 2.3895105e-06 5.7217392e-06 -515.32533 0 Loop time of 1.03504 on 1 procs for 698 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.315745973 -515.325334734 -515.325334734 Force two-norm initial, final = 1.45805 9.74255e-09 Force max component initial, final = 1.39107 6.58763e-09 Final line search alpha, max atom move = 1 6.58763e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90272 | 0.90272 | 0.90272 | 0.0 | 87.22 Neigh | 0.047108 | 0.047108 | 0.047108 | 0.0 | 4.55 Comm | 0.022573 | 0.022573 | 0.022573 | 0.0 | 2.18 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.07 Other | | 0.06181 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 698121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698121 -515.43756 -515.43756 -681.10089 33.409395 -8.3836893 -2068.3284 -515.43756 0 698200 -515.45023 -515.45023 77.542729 327.81447 -39.951431 -55.234853 -515.45023 0 698300 -515.45046 -515.45046 -4.8191088 -2.5841621 -5.622412 -6.2507523 -515.45046 0 698400 -515.45046 -515.45046 -3.1939713 -2.2795558 -2.8628856 -4.4394725 -515.45046 0 698500 -515.45046 -515.45046 -2.6691591 0.43148043 -8.5872446 0.14828691 -515.45046 0 698600 -515.45047 -515.45047 0.089261938 -1.5918449 0.9921869 0.86744386 -515.45047 0 698700 -515.45047 -515.45047 -0.30283207 0.52983452 -0.37264787 -1.0656829 -515.45047 0 698800 -515.45047 -515.45047 -0.10983657 -0.034492451 -0.38759995 0.092582698 -515.45047 0 698870 -515.45047 -515.45047 0.013457861 0.0068280542 0.036003384 -0.0024578555 -515.45047 0 Loop time of 1.35753 on 1 procs for 749 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.437557467 -515.450465591 -515.450465591 Force two-norm initial, final = 1.70693 3.23581e-05 Force max component initial, final = 1.63823 2.85017e-05 Final line search alpha, max atom move = 1 2.85017e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1506 | 1.1506 | 1.1506 | 0.0 | 84.76 Neigh | 0.054298 | 0.054298 | 0.054298 | 0.0 | 4.00 Comm | 0.069633 | 0.069633 | 0.069633 | 0.0 | 5.13 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.06 Other | | 0.08206 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698870 -515.57404 -515.57404 -751.71094 -84.559249 -17.247022 -2153.3265 -515.57404 0 698900 -515.58721 -515.58721 102.87052 276.14721 -98.243861 130.70821 -515.58721 0 699000 -515.58847 -515.58847 -8.2940948 -43.969492 -8.3398695 27.427077 -515.58847 0 699100 -515.5885 -515.5885 0.45018603 2.5537024 0.8143085 -2.0174529 -515.5885 0 699200 -515.5885 -515.5885 -0.35406299 0.36044336 -0.4144411 -1.0081912 -515.5885 0 699300 -515.5885 -515.5885 0.0082405497 0.010222962 0.0072063639 0.0072923229 -515.5885 0 699319 -515.5885 -515.5885 -0.00071972735 0.00021896798 -0.012293316 0.0099151657 -515.5885 0 Loop time of 0.942904 on 1 procs for 449 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.574040521 -515.588501471 -515.588501471 Force two-norm initial, final = 1.78234 1.27555e-05 Force max component initial, final = 1.70461 9.72613e-06 Final line search alpha, max atom move = 1 9.72613e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78298 | 0.78298 | 0.78298 | 0.0 | 83.04 Neigh | 0.055703 | 0.055703 | 0.055703 | 0.0 | 5.91 Comm | 0.016896 | 0.016896 | 0.016896 | 0.0 | 1.79 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.05 Other | | 0.08672 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 89 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699319 -515.72133 -515.72133 -776.4614 -186.3746 5.0726116 -2148.0822 -515.72133 0 699400 -515.73585 -515.73585 35.249376 -0.020941727 45.979808 59.78926 -515.73585 0 699500 -515.73593 -515.73593 -1.3662612 0.43704369 -4.7620173 0.22618985 -515.73593 0 699600 -515.73593 -515.73593 -3.397396 -3.4573547 0.3149209 -7.0497543 -515.73593 0 699700 -515.73593 -515.73593 0.19538222 0.71645977 -0.10304929 -0.027263835 -515.73593 0 699800 -515.73593 -515.73593 0.030122396 0.043663476 0.011295184 0.03540853 -515.73593 0 699900 -515.73593 -515.73593 0.0026550114 0.011584301 -0.0016715064 -0.0019477608 -515.73593 0 700000 -515.73593 -515.73593 0.0011792142 0.00075438484 -2.7681084e-05 0.0028109387 -515.73593 0 700016 -515.73593 -515.73593 0.0062581229 0.0052908054 0.0043084056 0.0091751578 -515.73593 0 Loop time of 1.12701 on 1 procs for 697 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.721328795 -515.735929791 -515.735929791 Force two-norm initial, final = 1.78648 9.09304e-06 Force max component initial, final = 1.69946 7.25988e-06 Final line search alpha, max atom move = 1 7.25988e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94661 | 0.94661 | 0.94661 | 0.0 | 83.99 Neigh | 0.046977 | 0.046977 | 0.046977 | 0.0 | 4.17 Comm | 0.024616 | 0.024616 | 0.024616 | 0.0 | 2.18 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.07 Other | | 0.1079 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 95 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 : 700016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700016 -515.86864 -515.86864 -702.63586 -218.34942 100.81837 -1990.3765 -515.86864 0 700100 -515.88117 -515.88117 -11.858863 5.7415842 -21.165383 -20.152789 -515.88117 0 700200 -515.88131 -515.88131 1.6152125 2.8667166 1.3116412 0.66727978 -515.88131 0 700300 -515.88131 -515.88131 0.31226541 2.5068404 0.32075256 -1.8907967 -515.88131 0 700400 -515.88132 -515.88132 -0.39368991 0.25824454 -1.0155169 -0.42379735 -515.88132 0 700447 -515.88132 -515.88132 -0.11538371 -0.05976826 -0.13597719 -0.15040568 -515.88132 0 Loop time of 0.666304 on 1 procs for 431 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.868637841 -515.881315112 -515.881315112 Force two-norm initial, final = 1.6635 0.000174363 Force max component initial, final = 1.5738 0.000118946 Final line search alpha, max atom move = 1 0.000118946 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50838 | 0.50838 | 0.50838 | 0.0 | 76.30 Neigh | 0.068666 | 0.068666 | 0.068666 | 0.0 | 10.31 Comm | 0.017066 | 0.017066 | 0.017066 | 0.0 | 2.56 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.07 Other | | 0.07162 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700447 -516.00124 -516.00124 -593.47518 -289.53731 209.09621 -1699.9844 -516.00124 0 700500 -516.01027 -516.01027 -1.3744721 30.355267 -28.696689 -5.7819938 -516.01027 0 700600 -516.01056 -516.01056 15.901531 14.584793 28.072759 5.047041 -516.01056 0 700700 -516.01056 -516.01056 0.13577471 0.18704042 -0.4493884 0.66967211 -516.01056 0 700800 -516.01056 -516.01056 0.019636226 0.11364072 0.069906719 -0.12463876 -516.01056 0 700900 -516.01056 -516.01056 -8.9162235e-05 0.011916629 -0.0012644306 -0.010919685 -516.01056 0 701000 -516.01056 -516.01056 -2.2847511e-05 -1.4288638e-05 8.9515647e-05 -0.00014376954 -516.01056 0 701026 -516.01056 -516.01056 -4.9936856e-05 6.4242805e-05 -0.00045679186 0.00024273848 -516.01056 0 Loop time of 1.20229 on 1 procs for 579 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.001244291 -516.010562558 -516.010562558 Force two-norm initial, final = 1.44159 4.14319e-07 Force max component initial, final = 1.34354 3.60831e-07 Final line search alpha, max atom move = 1 3.60831e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0149 | 1.0149 | 1.0149 | 0.0 | 84.41 Neigh | 0.072748 | 0.072748 | 0.072748 | 0.0 | 6.05 Comm | 0.019876 | 0.019876 | 0.019876 | 0.0 | 1.65 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.06 Other | | 0.09399 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701026 -516.10471 -516.10471 -445.67345 -381.9536 324.3115 -1279.3783 -516.10471 0 701100 -516.10993 -516.10993 -15.933249 -36.555113 19.838002 -31.082636 -516.10993 0 701200 -516.11001 -516.11001 1.171587 0.20527568 -2.2640342 5.5735193 -516.11001 0 701300 -516.11001 -516.11001 -0.97481656 -0.56453823 -0.91305349 -1.4468579 -516.11001 0 701400 -516.11001 -516.11001 0.14267764 -0.079287741 0.24622232 0.26109833 -516.11001 0 701500 -516.11001 -516.11001 -0.008121017 -0.027886462 0.01764214 -0.014118729 -516.11001 0 701600 -516.11001 -516.11001 -0.00013428589 -0.00011513192 0.00042956788 -0.00071729362 -516.11001 0 701700 -516.11001 -516.11001 2.6597967e-06 2.6179541e-06 9.9483216e-07 4.3666038e-06 -516.11001 0 701800 -516.11001 -516.11001 -1.3247502e-08 -5.8240771e-09 -1.4205471e-08 -1.9712959e-08 -516.11001 0 701849 -516.11001 -516.11001 4.9268398e-08 6.8290976e-08 4.81701e-08 3.134412e-08 -516.11001 0 Loop time of 1.24476 on 1 procs for 823 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.104708411 -516.110014594 -516.110014594 Force two-norm initial, final = 1.13647 7.22598e-11 Force max component initial, final = 1.01074 5.39393e-11 Final line search alpha, max atom move = 1 5.39393e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0216 | 1.0216 | 1.0216 | 0.0 | 82.07 Neigh | 0.077583 | 0.077583 | 0.077583 | 0.0 | 6.23 Comm | 0.040888 | 0.040888 | 0.040888 | 0.0 | 3.28 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.07 Other | | 0.1036 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19567 ave 19567 max 19567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19567 Ave neighs/atom = 168.681 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701849 -516.16825 -516.16825 -269.18909 -470.83806 432.07685 -768.80607 -516.16825 0 701900 -516.1701 -516.1701 -18.887126 41.722403 -26.349914 -72.033866 -516.1701 0 702000 -516.17021 -516.17021 -0.038967963 1.9042755 0.67954071 -2.7007201 -516.17021 0 702100 -516.17021 -516.17021 0.35727136 0.34487535 0.47386933 0.25306941 -516.17021 0 702200 -516.17021 -516.17021 -0.065952127 -0.056766092 -0.085373882 -0.055716408 -516.17021 0 702300 -516.17021 -516.17021 0.0006601473 0.0011094336 0.00024203144 0.00062897689 -516.17021 0 702369 -516.17021 -516.17021 -6.3708265e-06 -6.3987458e-05 2.215924e-05 2.2715739e-05 -516.17021 0 Loop time of 0.608136 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.16825372 -516.170213934 -516.170213934 Force two-norm initial, final = 0.815659 8.85317e-08 Force max component initial, final = 0.607208 5.05379e-08 Final line search alpha, max atom move = 1 5.05379e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49238 | 0.49238 | 0.49238 | 0.0 | 80.97 Neigh | 0.044892 | 0.044892 | 0.044892 | 0.0 | 7.38 Comm | 0.018774 | 0.018774 | 0.018774 | 0.0 | 3.09 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.10 Other | | 0.05139 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 702369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702369 -516.18876 -516.18876 -85.226569 -529.49988 514.66076 -240.84059 -516.18876 0 702400 -516.18903 -516.18903 -22.825997 -12.852879 -29.0294 -26.595711 -516.18903 0 702500 -516.18905 -516.18905 0.19586334 0.46275366 0.83817421 -0.71333785 -516.18905 0 702600 -516.18905 -516.18905 0.045685353 0.042473016 0.056354742 0.0382283 -516.18905 0 702700 -516.18905 -516.18905 -0.00022391276 0.00073489969 -0.00049975515 -0.00090688281 -516.18905 0 702800 -516.18905 -516.18905 -1.0552506e-06 -2.00096e-06 -3.7718259e-07 -7.8760928e-07 -516.18905 0 702873 -516.18905 -516.18905 7.1581014e-10 1.8432121e-09 1.8118478e-09 -1.5076295e-09 -516.18905 0 Loop time of 0.859581 on 1 procs for 504 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.188762007 -516.189052676 -516.189052676 Force two-norm initial, final = 0.616717 5.44971e-12 Force max component initial, final = 0.418137 1.45584e-12 Final line search alpha, max atom move = 1 1.45584e-12 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67932 | 0.67932 | 0.67932 | 0.0 | 79.03 Neigh | 0.019198 | 0.019198 | 0.019198 | 0.0 | 2.23 Comm | 0.049201 | 0.049201 | 0.049201 | 0.0 | 5.72 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.07 Other | | 0.1112 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 702873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702873 -516.17184 -516.17184 80.330469 -539.50962 557.54922 222.9518 -516.17184 0 702900 -516.17209 -516.17209 -3.0170336 -14.098398 -27.439218 32.486515 -516.17209 0 703000 -516.17211 -516.17211 -0.0058536431 -0.025747055 0.015112712 -0.0069265867 -516.17211 0 703100 -516.17211 -516.17211 0.012131999 -0.16041144 0.046211726 0.15059572 -516.17211 0 703116 -516.17211 -516.17211 -0.0044997467 -0.019374931 -0.00037874289 0.0062544342 -516.17211 0 Loop time of 0.590695 on 1 procs for 243 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.171836962 -516.172105185 -516.172105185 Force two-norm initial, final = 0.640221 1.9821e-05 Force max component initial, final = 0.440266 1.53043e-05 Final line search alpha, max atom move = 1 1.53043e-05 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50669 | 0.50669 | 0.50669 | 0.0 | 85.78 Neigh | 0.049499 | 0.049499 | 0.049499 | 0.0 | 8.38 Comm | 0.0088539 | 0.0088539 | 0.0088539 | 0.0 | 1.50 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.05 Other | | 0.02529 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 703116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703116 -516.12895 -516.12895 208.02433 -496.08347 556.41883 563.73763 -516.12895 0 703200 -516.12998 -516.12998 3.2668996 -7.7544539 16.021518 1.5336343 -516.12998 0 703300 -516.12999 -516.12999 -0.19438923 -1.0632725 -0.77312359 1.2532284 -516.12999 0 703400 -516.12999 -516.12999 0.16324351 0.53849777 0.1039956 -0.15276284 -516.12999 0 703500 -516.12999 -516.12999 -0.0016090809 0.0069645563 -0.058824201 0.047032402 -516.12999 0 703568 -516.12999 -516.12999 -0.00041993058 -9.6263342e-05 9.3890312e-05 -0.0012574187 -516.12999 0 Loop time of 0.596634 on 1 procs for 452 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.128945666 -516.129992469 -516.129992469 Force two-norm initial, final = 0.753122 1.13322e-06 Force max component initial, final = 0.445172 9.929e-07 Final line search alpha, max atom move = 1 9.929e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47309 | 0.47309 | 0.47309 | 0.0 | 79.29 Neigh | 0.046343 | 0.046343 | 0.046343 | 0.0 | 7.77 Comm | 0.015414 | 0.015414 | 0.015414 | 0.0 | 2.58 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.08 Other | | 0.06121 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703568 -516.07301 -516.07301 291.05133 -405.41223 517.39024 761.17597 -516.07301 0 703600 -516.07464 -516.07464 -8.5611235 0.46678532 30.728196 -56.878352 -516.07464 0 703700 -516.07476 -516.07476 0.49387599 5.6170162 0.72727969 -4.8626679 -516.07476 0 703800 -516.07477 -516.07477 -0.23029839 -2.2170167 -1.6578883 3.1840098 -516.07477 0 703900 -516.07477 -516.07477 -0.11274847 -0.13071381 -0.080794179 -0.12673744 -516.07477 0 704000 -516.07477 -516.07477 -0.00022002662 -0.00041997006 -0.0013163361 0.0010762263 -516.07477 0 704080 -516.07477 -516.07477 3.2462777e-05 2.3140553e-05 0.0001351349 -6.0887122e-05 -516.07477 0 Loop time of 0.724286 on 1 procs for 512 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.073007523 -516.074766667 -516.074766667 Force two-norm initial, final = 0.819105 1.94594e-07 Force max component initial, final = 0.601154 1.06727e-07 Final line search alpha, max atom move = 1 1.06727e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59374 | 0.59374 | 0.59374 | 0.0 | 81.98 Neigh | 0.030595 | 0.030595 | 0.030595 | 0.0 | 4.22 Comm | 0.017228 | 0.017228 | 0.017228 | 0.0 | 2.38 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.07 Other | | 0.08209 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704080 -516.01527 -516.01527 333.94067 -277.8032 451.96832 827.65689 -516.01527 0 704100 -516.01709 -516.01709 -36.393583 -37.84217 -56.161275 -15.177304 -516.01709 0 704200 -516.01726 -516.01726 -4.3271234 4.1587626 5.7743975 -22.91453 -516.01726 0 704300 -516.01727 -516.01727 -1.622892 -3.2593379 0.3348903 -1.9442285 -516.01727 0 704400 -516.01727 -516.01727 0.018727934 0.45046363 0.046807321 -0.44108715 -516.01727 0 704495 -516.01727 -516.01727 0.059911236 0.0068474871 0.28943942 -0.1165532 -516.01727 0 Loop time of 0.480997 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 = -516.015274321 -516.017269117 -516.017269117 Force two-norm initial, final = 0.805465 0.000259693 Force max component initial, final = 0.653766 0.000228651 Final line search alpha, max atom move = 1 0.000228651 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39056 | 0.39056 | 0.39056 | 0.0 | 81.20 Neigh | 0.032658 | 0.032658 | 0.032658 | 0.0 | 6.79 Comm | 0.015115 | 0.015115 | 0.015115 | 0.0 | 3.14 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.10 Other | | 0.04208 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704495 -515.96426 -515.96426 347.7668 -121.45864 372.18409 792.57496 -515.96426 0 704500 -515.96541 -515.96541 -373.3462 -466.49612 -265.28987 -388.25261 -515.96541 0 704600 -515.96603 -515.96603 -5.0421593 5.1120183 13.843108 -34.081604 -515.96603 0 704700 -515.96604 -515.96604 1.4699617 -0.35365209 0.96292749 3.8006097 -515.96604 0 704800 -515.96604 -515.96604 0.65059323 1.0286873 0.38518596 0.53790646 -515.96604 0 704900 -515.96604 -515.96604 0.36523893 -0.057752439 0.37271979 0.78074944 -515.96604 0 705000 -515.96604 -515.96604 0.0049359295 0.00038987713 0.015125735 -0.00070782325 -515.96604 0 705088 -515.96604 -515.96604 4.4047885e-05 6.7146141e-05 4.2547543e-05 2.2449971e-05 -515.96604 0 Loop time of 0.846101 on 1 procs for 593 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.964263701 -515.96603637 -515.96603637 Force two-norm initial, final = 0.726427 9.94176e-08 Force max component initial, final = 0.626176 5.30633e-08 Final line search alpha, max atom move = 1 5.30633e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70842 | 0.70842 | 0.70842 | 0.0 | 83.73 Neigh | 0.037727 | 0.037727 | 0.037727 | 0.0 | 4.46 Comm | 0.019825 | 0.019825 | 0.019825 | 0.0 | 2.34 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.08 Other | | 0.07931 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 705088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705088 -515.92602 -515.92602 345.54591 60.391104 286.50651 689.74012 -515.92602 0 705100 -515.92704 -515.92704 -20.538974 126.76653 -78.477359 -109.90609 -515.92704 0 705200 -515.92731 -515.92731 -0.17787375 -0.60933019 1.3203838 -1.2446748 -515.92731 0 705300 -515.92732 -515.92732 -0.045420372 -0.33661187 -0.3472494 0.54760016 -515.92732 0 705400 -515.92732 -515.92732 0.016254914 0.014445549 0.053765418 -0.019446226 -515.92732 0 705483 -515.92732 -515.92732 -0.00013312594 -0.0028644127 0.002054075 0.00041095986 -515.92732 0 Loop time of 0.417048 on 1 procs for 395 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.926017891 -515.927315455 -515.927315455 Force two-norm initial, final = 0.615359 2.97813e-06 Force max component initial, final = 0.545043 2.26393e-06 Final line search alpha, max atom move = 1 2.26393e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35351 | 0.35351 | 0.35351 | 0.0 | 84.76 Neigh | 0.014821 | 0.014821 | 0.014821 | 0.0 | 3.55 Comm | 0.012314 | 0.012314 | 0.012314 | 0.0 | 2.95 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.10 Other | | 0.0359 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 705483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705483 -515.90182 -515.90182 162.35824 -128.69338 166.17672 449.59137 -515.90182 0 705500 -515.90223 -515.90223 -35.834311 -95.485777 -16.715716 4.6985608 -515.90223 0 705600 -515.90231 -515.90231 1.6803464 0.65079009 2.9487433 1.4415059 -515.90231 0 705700 -515.90231 -515.90231 0.5863925 -0.43892786 1.4155212 0.78258419 -515.90231 0 705800 -515.90231 -515.90231 0.029091256 0.028494049 0.025591492 0.033188228 -515.90231 0 705900 -515.90231 -515.90231 -0.00029668266 -0.00035693561 -0.0002502837 -0.00028282867 -515.90231 0 706000 -515.90231 -515.90231 -5.7352113e-09 1.0941748e-07 -5.2593137e-08 -7.4029976e-08 -515.90231 0 706072 -515.90231 -515.90231 2.1582432e-10 -4.8572762e-10 -9.7186782e-10 2.1050684e-09 -515.90231 0 Loop time of 0.751978 on 1 procs for 589 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.901816746 -515.902314472 -515.902314472 Force two-norm initial, final = 0.404556 4.55502e-12 Force max component initial, final = 0.355347 1.66373e-12 Final line search alpha, max atom move = 1 1.66373e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65077 | 0.65077 | 0.65077 | 0.0 | 86.54 Neigh | 0.018108 | 0.018108 | 0.018108 | 0.0 | 2.41 Comm | 0.019793 | 0.019793 | 0.019793 | 0.0 | 2.63 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.09 Other | | 0.06249 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706072 -515.88894 -515.88894 92.187125 -58.321215 73.755745 261.12684 -515.88894 0 706100 -515.88906 -515.88906 -0.78648419 4.395368 -6.9688795 0.2140589 -515.88906 0 706200 -515.88907 -515.88907 -3.6095245 -5.3199515 -3.006312 -2.5023101 -515.88907 0 706300 -515.88907 -515.88907 0.0083557894 -0.071806127 -0.18574263 0.28261612 -515.88907 0 706343 -515.88907 -515.88907 -0.016031458 -0.064442869 -0.043663238 0.060011733 -515.88907 0 Loop time of 0.275242 on 1 procs for 271 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.888937584 -515.889070144 -515.889070144 Force two-norm initial, final = 0.224012 0.000101588 Force max component initial, final = 0.206409 5.09435e-05 Final line search alpha, max atom move = 1 5.09435e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22744 | 0.22744 | 0.22744 | 0.0 | 82.63 Neigh | 0.0158 | 0.0158 | 0.0158 | 0.0 | 5.74 Comm | 0.008426 | 0.008426 | 0.008426 | 0.0 | 3.06 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.02 Modify | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.10 Other | | 0.02324 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 706343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706343 -515.88812 -515.88812 34.828907 41.055212 -13.485396 76.916903 -515.88812 0 706400 -515.88813 -515.88813 0.18815371 -0.46192612 -0.32219575 1.348583 -515.88813 0 706500 -515.88813 -515.88813 -0.1663356 -0.31173494 -0.014352995 -0.17291885 -515.88813 0 706544 -515.88813 -515.88813 -0.017397352 -0.015912466 -0.020485265 -0.015794324 -515.88813 0 Loop time of 0.320279 on 1 procs for 201 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.888119036 -515.888128082 -515.888128082 Force two-norm initial, final = 0.0709685 3.84463e-05 Force max component initial, final = 0.0608029 1.61942e-05 Final line search alpha, max atom move = 1 1.61942e-05 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26884 | 0.26884 | 0.26884 | 0.0 | 83.94 Neigh | 0.003242 | 0.003242 | 0.003242 | 0.0 | 1.01 Comm | 0.0061324 | 0.0061324 | 0.0061324 | 0.0 | 1.91 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.09 Other | | 0.04174 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 706544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706544 -515.89896 -515.89896 -18.045801 139.03911 -97.394229 -95.782283 -515.89896 0 706600 -515.89907 -515.89907 -1.399639 -0.61013307 -2.1850656 -1.4037183 -515.89907 0 706700 -515.89907 -515.89907 -0.089688541 0.12921715 -0.16071576 -0.23756701 -515.89907 0 706800 -515.89907 -515.89907 -0.0083276046 -0.011469583 -0.0068255759 -0.0066876551 -515.89907 0 706900 -515.89907 -515.89907 0.00031576439 0.00025355259 6.0749993e-05 0.00063299058 -515.89907 0 706952 -515.89907 -515.89907 -6.4076523e-06 0.00016347654 0.00015189356 -0.00033459306 -515.89907 0 Loop time of 0.454678 on 1 procs for 408 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.898956776 -515.899072776 -515.899072776 Force two-norm initial, final = 0.165316 3.47732e-07 Force max component initial, final = 0.109913 2.64506e-07 Final line search alpha, max atom move = 1 2.64506e-07 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39251 | 0.39251 | 0.39251 | 0.0 | 86.33 Neigh | 0.005928 | 0.005928 | 0.005928 | 0.0 | 1.30 Comm | 0.013109 | 0.013109 | 0.013109 | 0.0 | 2.88 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.11 Other | | 0.04255 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 706952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706952 -515.92169 -515.92169 -175.24766 -15.918943 -200.71701 -309.10704 -515.92169 0 707000 -515.92223 -515.92223 7.1524383 12.629431 3.0174702 5.8104138 -515.92223 0 707100 -515.92224 -515.92224 1.3576886 2.0410583 3.0126682 -0.9806605 -515.92224 0 707200 -515.92224 -515.92224 -0.00032872588 -0.74266361 -0.079431146 0.82110858 -515.92224 0 707300 -515.92224 -515.92224 0.5259856 1.0888543 0.21944883 0.26965372 -515.92224 0 707400 -515.92224 -515.92224 0.065133182 0.053644682 0.17060007 -0.028845209 -515.92224 0 707500 -515.92224 -515.92224 -9.2545273e-05 -0.0016890004 0.00042646555 0.00098489906 -515.92224 0 707600 -515.92224 -515.92224 -1.7975368e-05 -1.5203766e-05 -9.1768125e-06 -2.9545524e-05 -515.92224 0 707635 -515.92224 -515.92224 6.1062886e-05 7.0842462e-05 -5.8102186e-07 0.00011292722 -515.92224 0 Loop time of 0.907709 on 1 procs for 683 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.921685678 -515.922239858 -515.922239858 Force two-norm initial, final = 0.315766 1.06152e-07 Force max component initial, final = 0.24435 8.92671e-08 Final line search alpha, max atom move = 1 8.92671e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7388 | 0.7388 | 0.7388 | 0.0 | 81.39 Neigh | 0.024868 | 0.024868 | 0.024868 | 0.0 | 2.74 Comm | 0.02229 | 0.02229 | 0.02229 | 0.0 | 2.46 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.09 Other | | 0.1208 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707635 -515.95792 -515.95792 -216.96318 56.772677 -280.90345 -426.75877 -515.95792 0 707700 -515.95888 -515.95888 10.537412 22.22493 8.4404321 0.94687547 -515.95888 0 707800 -515.9589 -515.9589 -0.73941859 -1.9225217 0.45500664 -0.75074068 -515.9589 0 707900 -515.9589 -515.9589 -0.047253888 -0.035279228 -0.23419367 0.12771123 -515.9589 0 708000 -515.95891 -515.95891 0.024162791 0.092746904 0.15391675 -0.17417528 -515.95891 0 708100 -515.95891 -515.95891 0.0025095804 0.0025177032 0.0020534347 0.0029576031 -515.95891 0 708200 -515.95891 -515.95891 -0.00010353202 -0.00011630774 -5.5098894e-05 -0.00013918942 -515.95891 0 708214 -515.95891 -515.95891 -8.4966492e-05 -0.00013217648 -4.9721233e-05 -7.3001757e-05 -515.95891 0 Loop time of 0.686237 on 1 procs for 579 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.957921971 -515.958905013 -515.958905013 Force two-norm initial, final = 0.436018 1.27435e-07 Force max component initial, final = 0.337316 1.04456e-07 Final line search alpha, max atom move = 1 1.04456e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56398 | 0.56398 | 0.56398 | 0.0 | 82.18 Neigh | 0.03913 | 0.03913 | 0.03913 | 0.0 | 5.70 Comm | 0.020987 | 0.020987 | 0.020987 | 0.0 | 3.06 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.10 Other | | 0.06131 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 708214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708214 -516.00284 -516.00284 -196.77052 215.31825 -346.63325 -458.99656 -516.00284 0 708300 -516.00402 -516.00402 -4.6279255 -5.932271 -11.467276 3.5157704 -516.00402 0 708400 -516.00403 -516.00403 0.46153716 0.60993553 1.3400879 -0.56541199 -516.00403 0 708500 -516.00403 -516.00403 0.58062798 0.92711733 0.42358893 0.39117767 -516.00403 0 708600 -516.00403 -516.00403 -0.00010576519 0.00067272734 -0.000825213 -0.0001648099 -516.00403 0 708700 -516.00403 -516.00403 -3.4054591e-05 -1.8159936e-05 -4.4166773e-05 -3.9837065e-05 -516.00403 0 708717 -516.00403 -516.00403 -7.0570006e-07 -9.9127672e-07 -2.529632e-07 -8.7286026e-07 -516.00403 0 Loop time of 0.838657 on 1 procs for 503 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.002835185 -516.004029634 -516.004029634 Force two-norm initial, final = 0.515376 3.22165e-09 Force max component initial, final = 0.362745 7.83217e-10 Final line search alpha, max atom move = 1 7.83217e-10 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67219 | 0.67219 | 0.67219 | 0.0 | 80.15 Neigh | 0.069088 | 0.069088 | 0.069088 | 0.0 | 8.24 Comm | 0.017097 | 0.017097 | 0.017097 | 0.0 | 2.04 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.07 Other | | 0.07957 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 708717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708717 -516.0494 -516.0494 -152.6933 351.57373 -402.56872 -407.08492 -516.0494 0 708800 -516.05049 -516.05049 -0.89356031 -5.8893242 -6.9253633 10.134007 -516.05049 0 708900 -516.0505 -516.0505 -0.74695741 -0.74384312 -0.63821445 -0.85881466 -516.0505 0 709000 -516.0505 -516.0505 1.6922106 1.5025054 1.486671 2.0874555 -516.0505 0 709100 -516.0505 -516.0505 -0.00082479427 0.011073608 0.0083758093 -0.0219238 -516.0505 0 709200 -516.0505 -516.0505 0.00064174817 0.00057715632 0.00067798881 0.00067009937 -516.0505 0 709300 -516.0505 -516.0505 1.7544239e-05 1.6022326e-05 -1.3302237e-05 4.9912628e-05 -516.0505 0 709384 -516.0505 -516.0505 5.9225446e-09 -5.6946811e-08 -5.6465845e-09 8.036103e-08 -516.0505 0 Loop time of 0.729881 on 1 procs for 667 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.049401338 -516.050501824 -516.050501824 Force two-norm initial, final = 0.556426 1.50137e-10 Force max component initial, final = 0.321676 6.35031e-11 Final line search alpha, max atom move = 1 6.35031e-11 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61344 | 0.61344 | 0.61344 | 0.0 | 84.05 Neigh | 0.027799 | 0.027799 | 0.027799 | 0.0 | 3.81 Comm | 0.021898 | 0.021898 | 0.021898 | 0.0 | 3.00 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.09 Other | | 0.06594 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709384 -516.0887 -516.0887 -78.320017 463.64891 -445.01879 -253.59018 -516.0887 0 709400 -516.08934 -516.08934 14.340846 66.077802 -34.239014 11.183751 -516.08934 0 709500 -516.0894 -516.0894 -5.1133179 -8.1431282 -0.36170292 -6.8351227 -516.0894 0 709600 -516.0894 -516.0894 0.58190591 2.1722275 1.3851325 -1.8116423 -516.0894 0 709700 -516.0894 -516.0894 0.19786382 0.62985649 0.17046946 -0.20673449 -516.0894 0 709785 -516.0894 -516.0894 0.0052167655 0.011665714 0.0081284796 -0.0041438967 -516.0894 0 Loop time of 0.579745 on 1 procs for 401 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.088704998 -516.08940455 -516.08940455 Force two-norm initial, final = 0.561497 1.17282e-05 Force max component initial, final = 0.366333 9.21439e-06 Final line search alpha, max atom move = 1 9.21439e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49535 | 0.49535 | 0.49535 | 0.0 | 85.44 Neigh | 0.030272 | 0.030272 | 0.030272 | 0.0 | 5.22 Comm | 0.016019 | 0.016019 | 0.016019 | 0.0 | 2.76 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.05 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.07 Other | | 0.03741 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 54 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709785 -516.11058 -516.11058 44.95925 547.0204 -457.81012 45.667476 -516.11058 0 709800 -516.11079 -516.11079 -17.901439 -7.0316088 -34.754101 -11.918608 -516.11079 0 709900 -516.11079 -516.11079 0.1137403 0.6520677 -0.067365474 -0.24348132 -516.11079 0 710000 -516.11079 -516.11079 0.023036938 0.02971913 0.022583511 0.016808172 -516.11079 0 710028 -516.11079 -516.11079 -0.0029938449 0.028380873 -0.038814388 0.0014519813 -516.11079 0 Loop time of 0.266101 on 1 procs for 243 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.11058166 -516.110785889 -516.110785889 Force two-norm initial, final = 0.568208 4.22966e-05 Force max component initial, final = 0.432176 3.06737e-05 Final line search alpha, max atom move = 1 3.06737e-05 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23884 | 0.23884 | 0.23884 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063694 | 0.0063694 | 0.0063694 | 0.0 | 2.39 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.09 Other | | 0.0206 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 710028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710028 -516.1051 -516.1051 -31.875968 442.64612 -483.87994 -54.394085 -516.1051 0 710100 -516.10519 -516.10519 0.15701008 -0.053354335 0.096870002 0.42751456 -516.10519 0 710200 -516.10519 -516.10519 -0.044624993 0.0050970172 0.063882804 -0.2028548 -516.10519 0 710224 -516.10519 -516.10519 -0.066731648 -0.028834794 -0.048169381 -0.12319077 -516.10519 0 Loop time of 0.309152 on 1 procs for 196 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.105101496 -516.105194731 -516.105194731 Force two-norm initial, final = 0.520141 0.000118599 Force max component initial, final = 0.3823 9.73294e-05 Final line search alpha, max atom move = 1 9.73294e-05 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28554 | 0.28554 | 0.28554 | 0.0 | 92.36 Neigh | 0.00175 | 0.00175 | 0.00175 | 0.0 | 0.57 Comm | 0.0052874 | 0.0052874 | 0.0052874 | 0.0 | 1.71 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.01 Modify | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.07 Other | | 0.01633 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710224 -516.06468 -516.06468 54.840733 383.48223 -458.78724 239.82721 -516.06468 0 710300 -516.06534 -516.06534 3.931485 3.7518069 -15.80429 23.846938 -516.06534 0 710400 -516.06534 -516.06534 0.43854837 -0.48611674 0.67698582 1.124776 -516.06534 0 710500 -516.06534 -516.06534 -0.56712478 -1.9302057 -0.050542791 0.27937414 -516.06534 0 710600 -516.06534 -516.06534 -0.011690071 0.022422738 -0.068763861 0.011270909 -516.06534 0 710700 -516.06534 -516.06534 -0.00040530666 0.00025615216 -0.0016227333 0.00015066117 -516.06534 0 710743 -516.06534 -516.06534 -8.8288329e-05 -0.005358865 0.0085321631 -0.0034381631 -516.06534 0 Loop time of 0.521269 on 1 procs for 519 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.064676737 -516.065338413 -516.065338413 Force two-norm initial, final = 0.526216 8.48662e-06 Force max component initial, final = 0.362468 6.74271e-06 Final line search alpha, max atom move = 1 6.74271e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44324 | 0.44324 | 0.44324 | 0.0 | 85.03 Neigh | 0.015602 | 0.015602 | 0.015602 | 0.0 | 2.99 Comm | 0.015585 | 0.015585 | 0.015585 | 0.0 | 2.99 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.10 Other | | 0.04623 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710743 -515.98601 -515.98601 264.17484 346.56665 -381.10522 827.06308 -515.98601 0 710800 -515.98902 -515.98902 -13.648091 -8.4847603 -24.704517 -7.7549964 -515.98902 0 710900 -515.98909 -515.98909 -4.1715415 -4.6712278 -6.9863264 -0.8570702 -515.98909 0 711000 -515.98909 -515.98909 -0.40855074 -1.5156164 1.4217196 -1.1317555 -515.98909 0 711100 -515.98909 -515.98909 0.10889677 0.084259666 1.0617353 -0.8193046 -515.98909 0 711200 -515.98909 -515.98909 0.025346176 0.035307699 0.012567688 0.028163141 -515.98909 0 711261 -515.98909 -515.98909 -0.00058370292 -0.0015255539 -0.0004780983 0.00025254342 -515.98909 0 Loop time of 0.914662 on 1 procs for 518 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.98600619 -515.989093092 -515.989093092 Force two-norm initial, final = 0.819586 1.32414e-06 Force max component initial, final = 0.653459 1.20545e-06 Final line search alpha, max atom move = 1 1.20545e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78068 | 0.78068 | 0.78068 | 0.0 | 85.35 Neigh | 0.02726 | 0.02726 | 0.02726 | 0.0 | 2.98 Comm | 0.036927 | 0.036927 | 0.036927 | 0.0 | 4.04 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.05 Other | | 0.0692 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 711261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711261 -515.87482 -515.87482 443.51087 274.59548 -289.13385 1345.071 -515.87482 0 711300 -515.88135 -515.88135 -104.199 -246.05776 -97.755625 31.216375 -515.88135 0 711400 -515.88162 -515.88162 1.2404524 -3.917485 5.3275729 2.3112692 -515.88162 0 711500 -515.88162 -515.88162 1.5953906 3.5188257 1.4885277 -0.22118144 -515.88162 0 711600 -515.88162 -515.88162 0.24671263 0.51616031 -0.21349579 0.43747339 -515.88162 0 711700 -515.88162 -515.88162 0.0067821126 -0.010021298 -0.022839664 0.053207299 -515.88162 0 711800 -515.88162 -515.88162 5.7368003e-06 0.00013609236 -5.1611367e-05 -6.7270593e-05 -515.88162 0 711863 -515.88162 -515.88162 -4.5548636e-08 -2.1058535e-07 -2.1110158e-07 2.8504102e-07 -515.88162 0 Loop time of 1.36346 on 1 procs for 602 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.874824517 -515.881618241 -515.881618241 Force two-norm initial, final = 1.18389 5.02933e-10 Force max component initial, final = 1.06292 2.25218e-10 Final line search alpha, max atom move = 1 2.25218e-10 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1589 | 1.1589 | 1.1589 | 0.0 | 85.00 Neigh | 0.044354 | 0.044354 | 0.044354 | 0.0 | 3.25 Comm | 0.037091 | 0.037091 | 0.037091 | 0.0 | 2.72 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.05 Other | | 0.1223 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 711863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711863 -515.74306 -515.74306 591.30566 195.15183 -183.29328 1762.0584 -515.74306 0 711900 -515.75305 -515.75305 57.947762 138.3229 3.3890681 32.131314 -515.75305 0 712000 -515.7536 -515.7536 0.85650746 -3.0982724 6.8046499 -1.1368552 -515.7536 0 712100 -515.7536 -515.7536 -0.27200843 -0.81141312 -0.86470547 0.86009332 -515.7536 0 712200 -515.7536 -515.7536 -0.75501559 -0.47877223 -1.6636314 -0.12264318 -515.7536 0 712300 -515.7536 -515.7536 0.11249331 0.10740817 0.11883006 0.1112417 -515.7536 0 712367 -515.7536 -515.7536 9.4430586e-06 -0.00020514758 7.3182348e-06 0.00022615853 -515.7536 0 Loop time of 1.11054 on 1 procs for 504 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.743056107 -515.753602767 -515.753602767 Force two-norm initial, final = 1.50056 1.24046e-06 Force max component initial, final = 1.39285 2.90295e-07 Final line search alpha, max atom move = 1 2.90295e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90811 | 0.90811 | 0.90811 | 0.0 | 81.77 Neigh | 0.077658 | 0.077658 | 0.077658 | 0.0 | 6.99 Comm | 0.033199 | 0.033199 | 0.033199 | 0.0 | 2.99 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.05 Other | | 0.09087 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 712367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712367 -515.6045 -515.6045 691.53554 135.11599 -81.904329 2021.395 -515.6045 0 712400 -515.61694 -515.61694 -5.8745873 -8.7486678 179.59496 -188.47006 -515.61694 0 712500 -515.61756 -515.61756 -10.546557 -13.450755 -4.6967762 -13.492141 -515.61756 0 712600 -515.61757 -515.61757 0.21932088 -2.1239976 -0.028328154 2.8102884 -515.61757 0 712700 -515.61757 -515.61757 -0.21838257 -0.36907496 0.11016172 -0.39623447 -515.61757 0 712800 -515.61757 -515.61757 0.33022111 0.42912772 0.11702616 0.44450947 -515.61757 0 712900 -515.61757 -515.61757 0.016804648 0.063400593 -0.015094737 0.0021080866 -515.61757 0 713000 -515.61757 -515.61757 0.039176044 0.0071850933 0.095427456 0.014915581 -515.61757 0 713044 -515.61757 -515.61757 0.003063032 0.0039189601 -0.0020574155 0.0073275514 -515.61757 0 Loop time of 1.20458 on 1 procs for 677 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.60449721 -515.617572961 -515.617572961 Force two-norm initial, final = 1.70283 7.03527e-06 Force max component initial, final = 1.59849 5.79383e-06 Final line search alpha, max atom move = 1 5.79383e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99021 | 0.99021 | 0.99021 | 0.0 | 82.20 Neigh | 0.080379 | 0.080379 | 0.080379 | 0.0 | 6.67 Comm | 0.038573 | 0.038573 | 0.038573 | 0.0 | 3.20 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.06 Other | | 0.09456 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 713044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713044 -515.471 -515.471 742.81115 103.37484 3.728252 2121.3304 -515.471 0 713100 -515.48451 -515.48451 -150.40627 -164.23532 -22.927087 -264.0564 -515.48451 0 713200 -515.48483 -515.48483 0.85186389 -0.26706389 1.1995817 1.6230739 -515.48483 0 713300 -515.48483 -515.48483 3.2900649 6.0958089 2.5561641 1.2182216 -515.48483 0 713400 -515.48483 -515.48483 0.73564339 2.8168377 -0.18513108 -0.42477648 -515.48483 0 713500 -515.48483 -515.48483 0.058112539 0.086411697 0.047181277 0.040744642 -515.48483 0 713600 -515.48483 -515.48483 -0.0005739294 -0.0092458275 -0.0086726805 0.01619672 -515.48483 0 713700 -515.48483 -515.48483 0.018671346 0.0075976178 0.033743551 0.014672868 -515.48483 0 713760 -515.48483 -515.48483 0.00087248707 0.0006048084 -0.0026982405 0.0047108933 -515.48483 0 Loop time of 0.737014 on 1 procs for 716 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 = -515.471003915 -515.484831935 -515.484831935 Force two-norm initial, final = 1.77994 1.22852e-05 Force max component initial, final = 1.67832 3.72677e-06 Final line search alpha, max atom move = 1 3.72677e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61434 | 0.61434 | 0.61434 | 0.0 | 83.35 Neigh | 0.037769 | 0.037769 | 0.037769 | 0.0 | 5.12 Comm | 0.022112 | 0.022112 | 0.022112 | 0.0 | 3.00 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.09 Other | | 0.06194 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 713760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713760 -515.34796 -515.34796 618.8291 -115.21694 -35.32378 2007.028 -515.34796 0 713800 -515.35949 -515.35949 -162.42729 -395.84635 -73.255378 -18.180154 -515.35949 0 713900 -515.36005 -515.36005 2.6175581 1.2461803 -1.0722168 7.6787108 -515.36005 0 714000 -515.36006 -515.36006 0.94485281 1.5411806 0.6936994 0.59967846 -515.36006 0 714100 -515.36006 -515.36006 0.0022157073 0.0057585577 0.0021821691 -0.0012936051 -515.36006 0 714200 -515.36006 -515.36006 6.644285e-07 -1.485331e-06 2.3525405e-06 1.1260761e-06 -515.36006 0 714203 -515.36006 -515.36006 -3.2638878e-06 -5.2354523e-06 -1.1758031e-05 7.2018201e-06 -515.36006 0 Loop time of 0.63313 on 1 procs for 443 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.347961998 -515.360058333 -515.360058333 Force two-norm initial, final = 1.68266 1.58426e-08 Force max component initial, final = 1.58872 9.31135e-09 Final line search alpha, max atom move = 1 9.31135e-09 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53955 | 0.53955 | 0.53955 | 0.0 | 85.22 Neigh | 0.038852 | 0.038852 | 0.038852 | 0.0 | 6.14 Comm | 0.015207 | 0.015207 | 0.015207 | 0.0 | 2.40 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.07 Other | | 0.03897 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 714203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714203 -515.23501 -515.23501 581.98017 -140.51979 2.6293229 1883.831 -515.23501 0 714300 -515.24547 -515.24547 -33.429623 5.3795245 -71.388397 -34.279998 -515.24547 0 714400 -515.24551 -515.24551 1.3174908 -0.48822906 6.514899 -2.0741976 -515.24551 0 714500 -515.24551 -515.24551 1.0455113 1.2737833 -0.11294122 1.9756918 -515.24551 0 714600 -515.24551 -515.24551 0.0082133568 0.003913872 0.0011919059 0.019534292 -515.24551 0 714700 -515.24551 -515.24551 0.00037768948 -0.0018106385 0.0017049598 0.0012387472 -515.24551 0 714727 -515.24551 -515.24551 -0.00010606261 0.00023167652 -0.00027300235 -0.00027686201 -515.24551 0 Loop time of 0.64477 on 1 procs for 524 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.235011684 -515.245512735 -515.245512735 Force two-norm initial, final = 1.57884 3.64997e-07 Force max component initial, final = 1.49189 2.19237e-07 Final line search alpha, max atom move = 1 2.19237e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54802 | 0.54802 | 0.54802 | 0.0 | 84.99 Neigh | 0.037978 | 0.037978 | 0.037978 | 0.0 | 5.89 Comm | 0.016066 | 0.016066 | 0.016066 | 0.0 | 2.49 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.07 Other | | 0.04214 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714727 -515.25045 -515.25045 -11.28827 -0.46223306 28.61511 -62.017688 -515.25045 0 714800 -515.25046 -515.25046 1.6527834 5.1719681 -1.7915091 1.5778913 -515.25046 0 714900 -515.25047 -515.25047 0.56842677 0.058484238 -0.038810653 1.6856067 -515.25047 0 715000 -515.25047 -515.25047 0.077356159 0.047244794 0.23466254 -0.049838855 -515.25047 0 715100 -515.25047 -515.25047 0.02343942 0.012522346 0.019791777 0.038004136 -515.25047 0 715200 -515.25047 -515.25047 0.0020825152 0.0018789069 0.0029578559 0.0014107826 -515.25047 0 715300 -515.25047 -515.25047 2.7631281e-05 1.4244984e-05 2.3991869e-05 4.4656988e-05 -515.25047 0 715400 -515.25047 -515.25047 2.3101567e-08 8.7043583e-09 2.8975242e-08 3.16251e-08 -515.25047 0 715448 -515.25047 -515.25047 -4.1372449e-09 -8.9701328e-10 1.5780285e-10 -1.1672524e-08 -515.25047 0 Loop time of 0.689902 on 1 procs for 721 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.250452001 -515.25046531 -515.25046531 Force two-norm initial, final = 0.0567409 2.06022e-11 Force max component initial, final = 0.0491363 9.24817e-12 Final line search alpha, max atom move = 1 9.24817e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60657 | 0.60657 | 0.60657 | 0.0 | 87.92 Neigh | 0.0023658 | 0.0023658 | 0.0023658 | 0.0 | 0.34 Comm | 0.019149 | 0.019149 | 0.019149 | 0.0 | 2.78 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.10 Other | | 0.06099 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715448 -515.14079 -515.14079 534.99917 -133.64722 38.339106 1700.3056 -515.14079 0 715500 -515.14904 -515.14904 38.679241 12.713527 97.544749 5.7794471 -515.14904 0 715600 -515.14931 -515.14931 10.132004 2.2841295 16.737055 11.374827 -515.14931 0 715700 -515.14932 -515.14932 -1.2374898 -1.3330394 -0.99156779 -1.3878621 -515.14932 0 715800 -515.14932 -515.14932 -0.076935801 0.46634178 -0.58017342 -0.11697576 -515.14932 0 715900 -515.14932 -515.14932 -0.17401017 -0.11976869 -0.083283446 -0.31897838 -515.14932 0 716000 -515.14932 -515.14932 -0.10857765 -0.12904765 -0.098914203 -0.09777111 -515.14932 0 716100 -515.14932 -515.14932 -0.16879855 -0.16724554 -0.28105764 -0.058092482 -515.14932 0 716200 -515.14932 -515.14932 0.082484018 -0.04695371 0.067373498 0.22703227 -515.14932 0 716300 -515.14932 -515.14932 0.00027895103 0.00033347643 0.00025633618 0.00024704049 -515.14932 0 716334 -515.14932 -515.14932 2.1849225e-05 -2.2958629e-05 5.0976727e-05 3.7529578e-05 -515.14932 0 Loop time of 1.01637 on 1 procs for 886 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.140789537 -515.1493162 -515.1493162 Force two-norm initial, final = 1.42453 8.37346e-08 Force max component initial, final = 1.34713 4.04031e-08 Final line search alpha, max atom move = 1 4.04031e-08 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85832 | 0.85832 | 0.85832 | 0.0 | 84.45 Neigh | 0.045887 | 0.045887 | 0.045887 | 0.0 | 4.51 Comm | 0.027202 | 0.027202 | 0.027202 | 0.0 | 2.68 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.09 Other | | 0.08385 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716334 -515.05628 -515.05628 483.21542 -105.56998 65.192836 1490.0234 -515.05628 0 716400 -515.0627 -515.0627 -44.838822 -63.664594 -46.203235 -24.648638 -515.0627 0 716500 -515.06284 -515.06284 3.695109 -5.8073463 2.6260835 14.26659 -515.06284 0 716600 -515.06285 -515.06285 0.37022359 -0.95062903 1.0048337 1.0564661 -515.06285 0 716700 -515.06285 -515.06285 -0.83644225 -0.91737572 -1.1884562 -0.4034948 -515.06285 0 716800 -515.06285 -515.06285 -0.05084205 -0.030659427 -0.11597424 -0.0058924816 -515.06285 0 716900 -515.06285 -515.06285 -0.0023656661 -0.00067785328 -0.001270802 -0.0051483431 -515.06285 0 717000 -515.06285 -515.06285 -0.00013052079 -4.9142765e-05 -0.00027817505 -6.4244547e-05 -515.06285 0 717047 -515.06285 -515.06285 -3.7545563e-08 -2.610773e-05 -1.8906482e-05 4.4901575e-05 -515.06285 0 Loop time of 0.86023 on 1 procs for 713 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.056280006 -515.062845628 -515.062845628 Force two-norm initial, final = 1.24763 4.7865e-08 Force max component initial, final = 1.18102 3.55886e-08 Final line search alpha, max atom move = 1 3.55886e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71762 | 0.71762 | 0.71762 | 0.0 | 83.42 Neigh | 0.056641 | 0.056641 | 0.056641 | 0.0 | 6.58 Comm | 0.023304 | 0.023304 | 0.023304 | 0.0 | 2.71 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.08 Other | | 0.06183 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 717047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717047 -514.98711 -514.98711 430.61914 -60.665071 88.78783 1263.7347 -514.98711 0 717100 -514.99171 -514.99171 -1.9243244 -16.980048 -2.6733535 13.880428 -514.99171 0 717200 -514.99186 -514.99186 0.10901153 -0.10511224 -0.18743918 0.619586 -514.99186 0 717300 -514.99186 -514.99186 0.91948419 1.3088388 0.51383883 0.93577497 -514.99186 0 717400 -514.99186 -514.99186 0.69779108 0.90834894 3.6478658 -2.4628415 -514.99186 0 717500 -514.99186 -514.99186 -0.37869719 0.54959637 -0.73244443 -0.95324351 -514.99186 0 717600 -514.99186 -514.99186 -0.21280168 0.44691203 -0.37057461 -0.71474247 -514.99186 0 717700 -514.99186 -514.99186 -0.26554889 -0.23423232 -0.42427435 -0.13814 -514.99186 0 717800 -514.99186 -514.99186 0.007859117 0.036485856 -0.03465338 0.021744875 -514.99186 0 717900 -514.99186 -514.99186 -0.0012631464 0.00070322348 0.002408422 -0.0069010848 -514.99186 0 718000 -514.99186 -514.99186 -4.0251833e-05 -6.9766075e-05 -7.5703354e-05 2.471393e-05 -514.99186 0 718056 -514.99186 -514.99186 -2.2085705e-05 -1.5021944e-05 0.00012791358 -0.00017914875 -514.99186 0 Loop time of 1.43861 on 1 procs for 1009 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.987113251 -514.991860985 -514.991860985 Force two-norm initial, final = 1.05774 1.75873e-07 Force max component initial, final = 1.00205 1.42051e-07 Final line search alpha, max atom move = 1 1.42051e-07 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2116 | 1.2116 | 1.2116 | 0.0 | 84.22 Neigh | 0.033977 | 0.033977 | 0.033977 | 0.0 | 2.36 Comm | 0.059594 | 0.059594 | 0.059594 | 0.0 | 4.14 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.07 Other | | 0.1321 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 73 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718056 -514.93305 -514.93305 341.13841 -18.662833 35.839246 1006.2388 -514.93305 0 718100 -514.936 -514.936 -14.202639 -18.200182 -16.420304 -7.9874325 -514.936 0 718200 -514.9361 -514.9361 3.2954631 0.087515227 6.5410681 3.2578059 -514.9361 0 718300 -514.9361 -514.9361 0.13851473 0.22279715 -0.015474719 0.20822176 -514.9361 0 718400 -514.9361 -514.9361 0.26192803 0.38060765 0.094636951 0.31053949 -514.9361 0 718500 -514.9361 -514.9361 -0.00014781329 -0.0021061016 0.0022407232 -0.00057806145 -514.9361 0 718600 -514.9361 -514.9361 -6.7004784e-07 8.9050357e-06 -7.4147923e-06 -3.500387e-06 -514.9361 0 718700 -514.9361 -514.9361 -4.0179708e-08 -4.6648002e-07 5.4993061e-07 -2.0398971e-07 -514.9361 0 718800 -514.9361 -514.9361 1.1914116e-08 5.1990064e-09 -2.347975e-08 5.4023091e-08 -514.9361 0 718802 -514.9361 -514.9361 3.1478698e-09 4.0217157e-09 2.2592255e-09 3.1626681e-09 -514.9361 0 Loop time of 1.15882 on 1 procs for 746 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.933053903 -514.936099768 -514.936099768 Force two-norm initial, final = 0.839871 9.25169e-12 Force max component initial, final = 0.798154 3.19102e-12 Final line search alpha, max atom move = 1 3.19102e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99944 | 0.99944 | 0.99944 | 0.0 | 86.25 Neigh | 0.037946 | 0.037946 | 0.037946 | 0.0 | 3.27 Comm | 0.025392 | 0.025392 | 0.025392 | 0.0 | 2.19 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.07 Other | | 0.09503 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718802 -514.8936 -514.8936 291.98371 49.045988 47.557717 779.34743 -514.8936 0 718900 -514.89545 -514.89545 -1.5414791 -1.9842411 -1.4716575 -1.1685388 -514.89545 0 719000 -514.89546 -514.89546 -2.5634127 -3.0196332 -2.9266764 -1.7439286 -514.89546 0 719100 -514.89546 -514.89546 0.11022972 -0.054619915 0.12803569 0.25727338 -514.89546 0 719200 -514.89546 -514.89546 0.084178477 0.32108004 -0.12672297 0.058178364 -514.89546 0 719300 -514.89546 -514.89546 0.00011575565 -2.9172986e-05 0.00044084273 -6.4402799e-05 -514.89546 0 719400 -514.89546 -514.89546 2.0463005e-06 1.309094e-06 6.8139352e-07 4.1484141e-06 -514.89546 0 719500 -514.89546 -514.89546 1.4845914e-08 -1.9783515e-10 -3.7029544e-09 4.843853e-08 -514.89546 0 719561 -514.89546 -514.89546 -7.953939e-08 -1.0645659e-07 -6.4480184e-08 -6.7681398e-08 -514.89546 0 Loop time of 0.829924 on 1 procs for 759 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.893601477 -514.895455727 -514.895455727 Force two-norm initial, final = 0.652012 1.1551e-10 Force max component initial, final = 0.618358 8.44856e-11 Final line search alpha, max atom move = 1 8.44856e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70366 | 0.70366 | 0.70366 | 0.0 | 84.79 Neigh | 0.029103 | 0.029103 | 0.029103 | 0.0 | 3.51 Comm | 0.023932 | 0.023932 | 0.023932 | 0.0 | 2.88 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.10 Other | | 0.07229 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 719561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719561 -514.86918 -514.86918 239.3431 121.29795 43.933617 552.79772 -514.86918 0 719600 -514.87008 -514.87008 -15.308158 -5.1558178 -22.150318 -18.61834 -514.87008 0 719700 -514.87012 -514.87012 -0.44849393 -0.2407117 -1.9767811 0.87201099 -514.87012 0 719800 -514.87012 -514.87012 -0.85761008 -1.2337187 -0.17273227 -1.1663793 -514.87012 0 719900 -514.87012 -514.87012 -0.17656683 -0.065491834 -0.43263705 -0.031571595 -514.87012 0 720000 -514.87012 -514.87012 -0.013543755 -0.013137447 -0.020974661 -0.0065191593 -514.87012 0 720100 -514.87012 -514.87012 -0.0025635103 -0.0014834824 -0.0031871728 -0.0030198759 -514.87012 0 720200 -514.87012 -514.87012 -2.8658552e-05 -0.0003276865 -1.3349883e-05 0.00025506073 -514.87012 0 720300 -514.87012 -514.87012 -0.00013932911 -0.00014459165 -0.00013680323 -0.00013659243 -514.87012 0 720400 -514.87012 -514.87012 -1.0114284e-07 -4.6012336e-07 1.4240059e-07 1.429424e-08 -514.87012 0 720444 -514.87012 -514.87012 -1.4972721e-08 -2.3592594e-08 -6.8215596e-09 -1.4504009e-08 -514.87012 0 Loop time of 1.27691 on 1 procs for 883 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.869183365 -514.870118477 -514.870118477 Force two-norm initial, final = 0.471881 2.99216e-11 Force max component initial, final = 0.438712 1.87264e-11 Final line search alpha, max atom move = 1 1.87264e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0251 | 1.0251 | 1.0251 | 0.0 | 80.28 Neigh | 0.081654 | 0.081654 | 0.081654 | 0.0 | 6.39 Comm | 0.056093 | 0.056093 | 0.056093 | 0.0 | 4.39 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.08 Other | | 0.1129 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 720444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720444 -514.85734 -514.85734 68.951018 -29.884874 -10.129605 246.86753 -514.85734 0 720500 -514.85752 -514.85752 2.3881685 -0.2021225 5.1459842 2.2206437 -514.85752 0 720600 -514.85753 -514.85753 0.15713381 0.30010242 -0.23730371 0.40860272 -514.85753 0 720700 -514.85753 -514.85753 -0.18038654 0.05521625 -0.14604536 -0.4503305 -514.85753 0 720800 -514.85753 -514.85753 -0.00059780209 -0.015730506 -0.016105144 0.030042243 -514.85753 0 720877 -514.85753 -514.85753 4.593654e-05 8.9723134e-05 8.2012385e-05 -3.3925898e-05 -514.85753 0 Loop time of 0.776328 on 1 procs for 433 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.857337407 -514.857530253 -514.857530253 Force two-norm initial, final = 0.20746 1.06737e-07 Force max component initial, final = 0.195956 7.1225e-08 Final line search alpha, max atom move = 1 7.1225e-08 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.643 | 0.643 | 0.643 | 0.0 | 82.83 Neigh | 0.019058 | 0.019058 | 0.019058 | 0.0 | 2.45 Comm | 0.014411 | 0.014411 | 0.014411 | 0.0 | 1.86 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.06 Other | | 0.09931 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 720877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720877 -514.85592 -514.85592 8.5912275 4.5842585 -9.7054134 30.894837 -514.85592 0 720900 -514.85593 -514.85593 1.1052513 0.88381474 2.643987 -0.21204773 -514.85593 0 721000 -514.85593 -514.85593 -0.058579845 -0.038440022 -0.049741402 -0.087558112 -514.85593 0 721100 -514.85593 -514.85593 -0.022758648 -0.040630362 -0.022916222 -0.0047293606 -514.85593 0 721200 -514.85593 -514.85593 -0.00013903835 -3.7029151e-06 -8.1268286e-05 -0.00033214384 -514.85593 0 721262 -514.85593 -514.85593 -2.6249255e-05 -8.7199908e-05 -0.0001153473 0.00012379944 -514.85593 0 Loop time of 0.442421 on 1 procs for 385 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.855922407 -514.855925507 -514.855925507 Force two-norm initial, final = 0.0271558 1.54576e-07 Force max component initial, final = 0.024525 9.82744e-08 Final line search alpha, max atom move = 1 9.82744e-08 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3771 | 0.3771 | 0.3771 | 0.0 | 85.24 Neigh | 0.0020311 | 0.0020311 | 0.0020311 | 0.0 | 0.46 Comm | 0.026815 | 0.026815 | 0.026815 | 0.0 | 6.06 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.09 Other | | 0.03599 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 721262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721262 -514.8652 -514.8652 -50.084046 38.655753 -9.3116401 -179.59625 -514.8652 0 721300 -514.8653 -514.8653 -5.1804201 -0.40335977 -6.8135515 -8.3243491 -514.8653 0 721400 -514.86531 -514.86531 -0.067833299 0.065833479 -0.24950938 -0.019823999 -514.86531 0 721500 -514.86531 -514.86531 -0.14475597 -0.085440688 -0.44413052 0.095303291 -514.86531 0 721600 -514.86531 -514.86531 -0.0095469597 0.00044092473 -0.0064044666 -0.022677337 -514.86531 0 721669 -514.86531 -514.86531 -0.00012747028 -0.0004903645 0.00019527321 -8.7319538e-05 -514.86531 0 Loop time of 0.536552 on 1 procs for 407 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.865202513 -514.865308256 -514.865308256 Force two-norm initial, final = 0.153144 5.3398e-07 Force max component initial, final = 0.142568 3.8924e-07 Final line search alpha, max atom move = 1 3.8924e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46159 | 0.46159 | 0.46159 | 0.0 | 86.03 Neigh | 0.018425 | 0.018425 | 0.018425 | 0.0 | 3.43 Comm | 0.014013 | 0.014013 | 0.014013 | 0.0 | 2.61 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.09 Other | | 0.04197 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 721669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721669 -514.88591 -514.88591 -170.44009 -46.022097 -33.14665 -432.15153 -514.88591 0 721700 -514.88647 -514.88647 4.3118804 69.821974 -21.479939 -35.406394 -514.88647 0 721800 -514.88653 -514.88653 -6.4079189 -1.0444025 -13.234746 -4.9446086 -514.88653 0 721900 -514.88653 -514.88653 1.0667526 0.91509228 1.5586688 0.72649671 -514.88653 0 722000 -514.88653 -514.88653 0.064239808 0.029886886 0.10901469 0.053817851 -514.88653 0 722100 -514.88653 -514.88653 -0.0007600232 0.0056512608 0.00078084864 -0.0087121791 -514.88653 0 722200 -514.88653 -514.88653 -1.2561893e-05 -2.8071776e-05 -1.9046342e-05 9.4324398e-06 -514.88653 0 722236 -514.88653 -514.88653 -4.5739197e-07 3.760011e-08 -7.6866229e-07 -6.4111372e-07 -514.88653 0 Loop time of 1.334 on 1 procs for 567 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.885905986 -514.886528477 -514.886528477 Force two-norm initial, final = 0.363187 8.91285e-10 Force max component initial, final = 0.343037 6.10069e-10 Final line search alpha, max atom move = 1 6.10069e-10 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0851 | 1.0851 | 1.0851 | 0.0 | 81.34 Neigh | 0.046439 | 0.046439 | 0.046439 | 0.0 | 3.48 Comm | 0.043538 | 0.043538 | 0.043538 | 0.0 | 3.26 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.05 Other | | 0.1581 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 722236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722236 -514.92134 -514.92134 -265.94758 -60.235856 -71.35144 -666.25544 -514.92134 0 722300 -514.92281 -514.92281 15.704849 4.8249287 13.398548 28.89107 -514.92281 0 722400 -514.92284 -514.92284 -1.2262172 -0.059762807 -2.493828 -1.1250609 -514.92284 0 722500 -514.92284 -514.92284 -0.038403646 1.8902709 -2.3190276 0.31354577 -514.92284 0 722600 -514.92284 -514.92284 -0.20626683 -1.9111125 0.85169012 0.44062191 -514.92284 0 722700 -514.92284 -514.92284 -0.015815116 -0.10237706 0.13784172 -0.082910007 -514.92284 0 722800 -514.92284 -514.92284 -9.979968e-05 0.00048647202 -0.00043070272 -0.00035516834 -514.92284 0 722805 -514.92284 -514.92284 0.00011024554 -0.00033946605 -0.00011684802 0.00078705069 -514.92284 0 Loop time of 0.837949 on 1 procs for 569 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.921343259 -514.922842214 -514.922842214 Force two-norm initial, final = 0.560744 7.03117e-07 Force max component initial, final = 0.528788 6.24644e-07 Final line search alpha, max atom move = 1 6.24644e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69744 | 0.69744 | 0.69744 | 0.0 | 83.23 Neigh | 0.041224 | 0.041224 | 0.041224 | 0.0 | 4.92 Comm | 0.021496 | 0.021496 | 0.021496 | 0.0 | 2.57 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.09 Other | | 0.07689 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 722805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722805 -514.97192 -514.97192 -301.50147 9.0233274 -59.841908 -853.68583 -514.97192 0 722900 -514.97442 -514.97442 -2.3911148 -3.7026311 -2.222566 -1.2481473 -514.97442 0 723000 -514.97443 -514.97443 0.95513807 -0.47072663 1.2061118 2.130029 -514.97443 0 723100 -514.97443 -514.97443 0.68226134 0.61275745 0.66692151 0.76710505 -514.97443 0 723200 -514.97443 -514.97443 -0.19719026 0.006643062 -0.68171175 0.083497904 -514.97443 0 723300 -514.97443 -514.97443 -0.0014510837 -0.002297491 0.0048976705 -0.0069534307 -514.97443 0 723400 -514.97443 -514.97443 -0.00010779559 -0.0008865435 0.00033502899 0.00022812775 -514.97443 0 723487 -514.97443 -514.97443 9.2011574e-06 1.2343677e-05 6.8014878e-06 8.4583076e-06 -514.97443 0 Loop time of 0.997098 on 1 procs for 682 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.971924412 -514.974431159 -514.974431159 Force two-norm initial, final = 0.714361 1.34497e-08 Force max component initial, final = 0.677392 9.79173e-09 Final line search alpha, max atom move = 1 9.79173e-09 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81304 | 0.81304 | 0.81304 | 0.0 | 81.54 Neigh | 0.057685 | 0.057685 | 0.057685 | 0.0 | 5.79 Comm | 0.022459 | 0.022459 | 0.022459 | 0.0 | 2.25 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.08 Other | | 0.103 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 723487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723487 -515.03737 -515.03737 -353.20068 59.360709 -72.542583 -1046.4202 -515.03737 0 723500 -515.04062 -515.04062 -43.574082 33.469717 -120.08275 -44.109219 -515.04062 0 723600 -515.04123 -515.04123 -1.3177189 -4.9525192 -6.3689201 7.3682827 -515.04123 0 723700 -515.04123 -515.04123 1.1672586 2.0005593 -2.2538292 3.7550458 -515.04123 0 723800 -515.04123 -515.04123 -0.092736701 -0.18327374 -0.21460789 0.11967153 -515.04123 0 723853 -515.04123 -515.04123 0.0019066424 0.037174686 0.030047208 -0.061501966 -515.04123 0 Loop time of 0.465868 on 1 procs for 366 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.037371973 -515.04123345 -515.04123345 Force two-norm initial, final = 0.877357 6.19898e-05 Force max component initial, final = 0.830101 4.87887e-05 Final line search alpha, max atom move = 1 4.87887e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3752 | 0.3752 | 0.3752 | 0.0 | 80.54 Neigh | 0.040942 | 0.040942 | 0.040942 | 0.0 | 8.79 Comm | 0.013688 | 0.013688 | 0.013688 | 0.0 | 2.94 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.09 Other | | 0.03553 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 723853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723853 -515.11815 -515.11815 -432.23957 86.313915 -95.872049 -1287.1606 -515.11815 0 723900 -515.12346 -515.12346 -36.464741 -100.66568 -7.8276028 -0.90094194 -515.12346 0 724000 -515.12368 -515.12368 -0.58444123 -0.71624795 -1.2474107 0.21033496 -515.12368 0 724100 -515.12368 -515.12368 -0.49493634 0.16152926 -0.54805104 -1.0982872 -515.12368 0 724200 -515.12368 -515.12368 -0.13105092 -0.24162383 0.049638794 -0.20116773 -515.12368 0 724300 -515.12368 -515.12368 -0.051160372 -0.053631301 -0.067874583 -0.031975233 -515.12368 0 724400 -515.12368 -515.12368 -0.0023122477 -0.025700425 0.0042766582 0.014487024 -515.12368 0 724452 -515.12368 -515.12368 -0.00022841035 -0.0020704194 0.0010738325 0.00031135584 -515.12368 0 Loop time of 0.793072 on 1 procs for 599 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.118150657 -515.123680585 -515.123680585 Force two-norm initial, final = 1.07768 1.96193e-06 Force max component initial, final = 1.02074 1.64112e-06 Final line search alpha, max atom move = 1 1.64112e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67105 | 0.67105 | 0.67105 | 0.0 | 84.61 Neigh | 0.039984 | 0.039984 | 0.039984 | 0.0 | 5.04 Comm | 0.021032 | 0.021032 | 0.021032 | 0.0 | 2.65 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.08 Other | | 0.06021 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 724452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724452 -515.21372 -515.21372 -504.48149 97.005732 -72.34878 -1538.1014 -515.21372 0 724500 -515.22083 -515.22083 -25.554452 -53.758923 -27.595302 4.6908681 -515.22083 0 724600 -515.2212 -515.2212 -4.0109656 -5.4170157 -3.2454018 -3.3704793 -515.2212 0 724700 -515.22121 -515.22121 -1.0722362 0.91618612 -2.7732275 -1.3596672 -515.22121 0 724800 -515.22121 -515.22121 0.27312933 1.8379761 -0.22851142 -0.79007664 -515.22121 0 724900 -515.22121 -515.22121 0.0078983625 -0.016853655 -0.002197954 0.042746697 -515.22121 0 724926 -515.22121 -515.22121 0.00051438817 -0.015699582 -0.0037740449 0.021016791 -515.22121 0 Loop time of 0.763283 on 1 procs for 474 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.21372338 -515.221213925 -515.221213925 Force two-norm initial, final = 1.28151 2.60473e-05 Force max component initial, final = 1.21929 1.66614e-05 Final line search alpha, max atom move = 1 1.66614e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58857 | 0.58857 | 0.58857 | 0.0 | 77.11 Neigh | 0.088507 | 0.088507 | 0.088507 | 0.0 | 11.60 Comm | 0.041632 | 0.041632 | 0.041632 | 0.0 | 5.45 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.07 Other | | 0.04395 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 118 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 : 724926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724926 -515.32279 -515.32279 -569.29075 90.252975 -44.782479 -1753.3427 -515.32279 0 725000 -515.3322 -515.3322 -24.134545 -63.808855 10.885313 -19.480094 -515.3322 0 725100 -515.33237 -515.33237 -1.7932643 -4.411774 -2.6638726 1.6958538 -515.33237 0 725200 -515.33237 -515.33237 -0.50408776 3.344098 -4.7112415 -0.14511973 -515.33237 0 725300 -515.33237 -515.33237 -4.3376637 -2.8033337 -5.6699155 -4.5397419 -515.33237 0 725400 -515.33237 -515.33237 -0.64031194 -0.60300184 -1.2557408 -0.062193157 -515.33237 0 725500 -515.33237 -515.33237 -0.35138819 -0.26232758 -0.78709205 -0.0047449271 -515.33237 0 725600 -515.33237 -515.33237 -0.060151116 -0.103993 0.014392573 -0.090852917 -515.33237 0 725700 -515.33237 -515.33237 -0.014301178 -0.075081515 -0.036739863 0.068917845 -515.33237 0 725800 -515.33237 -515.33237 -8.3738262e-05 -2.1105661e-05 -0.00027784944 4.7740312e-05 -515.33237 0 725891 -515.33237 -515.33237 3.8987489e-05 4.4723077e-05 4.2633866e-05 2.9605525e-05 -515.33237 0 Loop time of 1.00127 on 1 procs for 965 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 = -515.322787655 -515.332370456 -515.332370456 Force two-norm initial, final = 1.4564 6.60454e-08 Force max component initial, final = 1.38934 3.54172e-08 Final line search alpha, max atom move = 1 3.54172e-08 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85605 | 0.85605 | 0.85605 | 0.0 | 85.50 Neigh | 0.028642 | 0.028642 | 0.028642 | 0.0 | 2.86 Comm | 0.028996 | 0.028996 | 0.028996 | 0.0 | 2.90 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.10 Other | | 0.08643 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 725891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725891 -515.44445 -515.44445 -679.31554 34.497212 -10.507151 -2061.9367 -515.44445 0 725900 -515.45443 -515.45443 663.07646 1135.1764 358.78301 495.26995 -515.45443 0 726000 -515.45713 -515.45713 74.288172 140.17189 28.928092 53.76453 -515.45713 0 726100 -515.45731 -515.45731 2.9218184 3.0934147 2.596019 3.0760214 -515.45731 0 726200 -515.45732 -515.45732 0.25673756 0.15957882 0.23914566 0.37148821 -515.45732 0 726300 -515.45732 -515.45732 0.0022015394 -0.037975247 -0.30774813 0.352328 -515.45732 0 726400 -515.45732 -515.45732 0.0028431827 0.035453126 0.0062143942 -0.033137972 -515.45732 0 726500 -515.45732 -515.45732 0.00010794907 0.00010881713 0.0006964493 -0.0004814192 -515.45732 0 726514 -515.45732 -515.45732 9.692635e-06 2.7350832e-07 0.00011445019 -8.5645794e-05 -515.45732 0 Loop time of 0.780844 on 1 procs for 623 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.444448355 -515.457316831 -515.457316831 Force two-norm initial, final = 1.70176 1.28997e-07 Force max component initial, final = 1.63313 9.06008e-08 Final line search alpha, max atom move = 1 9.06008e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58872 | 0.58872 | 0.58872 | 0.0 | 75.39 Neigh | 0.099657 | 0.099657 | 0.099657 | 0.0 | 12.76 Comm | 0.02042 | 0.02042 | 0.02042 | 0.0 | 2.62 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.07 Other | | 0.07134 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 726514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726514 -515.58119 -515.58119 -743.27868 -77.08624 -13.113698 -2139.6361 -515.58119 0 726600 -515.59521 -515.59521 -42.426939 -75.985743 13.283161 -64.578235 -515.59521 0 726700 -515.59542 -515.59542 2.6407277 2.4160186 0.076329031 5.4298355 -515.59542 0 726800 -515.59542 -515.59542 -0.67475911 2.4531087 -3.0854469 -1.3919391 -515.59542 0 726900 -515.59543 -515.59543 -0.015523128 -0.22112761 0.012246006 0.16231222 -515.59543 0 727000 -515.59543 -515.59543 0.16521639 0.29544814 0.10303756 0.09716346 -515.59543 0 727100 -515.59543 -515.59543 0.00013065832 0.0015364439 0.0010696514 -0.0022141203 -515.59543 0 727157 -515.59543 -515.59543 -7.8049522e-07 -0.00011653482 3.9228585e-05 7.4964751e-05 -515.59543 0 Loop time of 1.32039 on 1 procs for 643 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.581190853 -515.595425529 -515.595425529 Force two-norm initial, final = 1.77089 2.55478e-07 Force max component initial, final = 1.69373 9.21819e-08 Final line search alpha, max atom move = 1 9.21819e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0967 | 1.0967 | 1.0967 | 0.0 | 83.06 Neigh | 0.068223 | 0.068223 | 0.068223 | 0.0 | 5.17 Comm | 0.049668 | 0.049668 | 0.049668 | 0.0 | 3.76 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.05 Other | | 0.105 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727157 -515.72712 -515.72712 -770.77144 -186.22745 2.6132417 -2128.7001 -515.72712 0 727200 -515.74085 -515.74085 -144.78497 -261.22635 21.203661 -194.33224 -515.74085 0 727300 -515.74145 -515.74145 15.236565 26.800647 16.906609 2.0024373 -515.74145 0 727400 -515.74146 -515.74146 -3.5306969 6.6771523 -12.255248 -5.0139954 -515.74146 0 727500 -515.74146 -515.74146 -1.0856033 1.7215425 0.8082767 -5.7866292 -515.74146 0 727600 -515.74147 -515.74147 2.4108657 2.6452628 0.96902364 3.6183106 -515.74147 0 727700 -515.74147 -515.74147 0.075480108 0.046663134 0.11648096 0.063296228 -515.74147 0 727800 -515.74147 -515.74147 0.0029692737 0.041135719 0.00049755881 -0.032725457 -515.74147 0 727872 -515.74147 -515.74147 0.0016655556 0.021693762 -0.0034490689 -0.013248026 -515.74147 0 Loop time of 1.57397 on 1 procs for 715 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.727123673 -515.741465568 -515.741465568 Force two-norm initial, final = 1.77052 2.03664e-05 Force max component initial, final = 1.6841 1.7151e-05 Final line search alpha, max atom move = 1 1.7151e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.326 | 1.326 | 1.326 | 0.0 | 84.24 Neigh | 0.089578 | 0.089578 | 0.089578 | 0.0 | 5.69 Comm | 0.036492 | 0.036492 | 0.036492 | 0.0 | 2.32 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.05 Other | | 0.121 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 135 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 : 727872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727872 -515.87226 -515.87226 -694.04488 -218.57209 98.275724 -1961.8383 -515.87226 0 727900 -515.88337 -515.88337 88.492012 37.600861 15.030426 212.84475 -515.88337 0 728000 -515.88454 -515.88454 0.51504057 0.55559703 5.2752717 -4.285747 -515.88454 0 728100 -515.88457 -515.88457 1.59696 4.1570734 -4.1281482 4.7619546 -515.88457 0 728200 -515.88457 -515.88457 -0.73873342 -0.46586832 -0.15395353 -1.5963784 -515.88457 0 728288 -515.88457 -515.88457 0.014961438 0.010089861 0.021017159 0.013777293 -515.88457 0 Loop time of 0.942785 on 1 procs for 416 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.872264494 -515.884574294 -515.884574294 Force two-norm initial, final = 1.63991 4.22215e-05 Force max component initial, final = 1.55122 1.66094e-05 Final line search alpha, max atom move = 1 1.66094e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73462 | 0.73462 | 0.73462 | 0.0 | 77.92 Neigh | 0.084821 | 0.084821 | 0.084821 | 0.0 | 9.00 Comm | 0.015308 | 0.015308 | 0.015308 | 0.0 | 1.62 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.05 Other | | 0.1075 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 91 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728288 -516.00171 -516.00171 -581.36221 -289.37071 206.34628 -1661.0622 -516.00171 0 728300 -516.00895 -516.00895 69.676786 73.266814 74.408328 61.355216 -516.00895 0 728400 -516.01055 -516.01055 0.63887704 -6.9244913 11.22303 -2.3819071 -516.01055 0 728500 -516.01059 -516.01059 -0.21958527 -4.0450718 3.3583465 0.027969469 -516.01059 0 728600 -516.01059 -516.01059 -1.7833682 2.0260191 -3.0098872 -4.3662365 -516.01059 0 728700 -516.01059 -516.01059 0.3040955 0.43823286 0.20258589 0.27146776 -516.01059 0 728800 -516.01059 -516.01059 0.41553106 0.45056365 0.29734819 0.49868135 -516.01059 0 728900 -516.01059 -516.01059 0.26660892 0.28492377 0.058062892 0.45684009 -516.01059 0 728987 -516.01059 -516.01059 -0.0022337708 -0.0020526174 -0.024476051 0.019827356 -516.01059 0 Loop time of 1.39811 on 1 procs for 699 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.00170513 -516.010591337 -516.010591337 Force two-norm initial, final = 1.40958 6.49719e-05 Force max component initial, final = 1.31277 1.93343e-05 Final line search alpha, max atom move = 1 1.93343e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1285 | 1.1285 | 1.1285 | 0.0 | 80.71 Neigh | 0.093448 | 0.093448 | 0.093448 | 0.0 | 6.68 Comm | 0.036842 | 0.036842 | 0.036842 | 0.0 | 2.64 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.06 Other | | 0.1384 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728987 -516.10113 -516.10113 -430.88471 -380.74318 320.15175 -1232.0627 -516.10113 0 729000 -516.10523 -516.10523 372.39942 438.11618 250.234 428.84809 -516.10523 0 729100 -516.10604 -516.10604 -22.240054 -19.191441 -9.8451212 -37.683601 -516.10604 0 729200 -516.10604 -516.10604 2.9382207 3.8468079 3.8385033 1.1293509 -516.10604 0 729300 -516.10604 -516.10604 -0.6603268 1.7293253 -0.98302737 -2.7272783 -516.10604 0 729400 -516.10604 -516.10604 0.065903604 -0.11875569 0.33392323 -0.017456724 -516.10604 0 729500 -516.10604 -516.10604 0.01590586 0.016167521 0.015361465 0.016188592 -516.10604 0 729600 -516.10604 -516.10604 0.0037187208 0.0027634762 0.0031633728 0.0052293134 -516.10604 0 729700 -516.10604 -516.10604 -2.0742633e-07 -6.4047696e-06 -7.2603127e-06 1.3042803e-05 -516.10604 0 729734 -516.10604 -516.10604 6.5323188e-07 -3.7837171e-05 -2.0893163e-05 6.069003e-05 -516.10604 0 Loop time of 0.985115 on 1 procs for 747 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.101134408 -516.106043169 -516.106043169 Force two-norm initial, final = 1.09854 5.94334e-08 Force max component initial, final = 0.97336 4.79534e-08 Final line search alpha, max atom move = 1 4.79534e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81881 | 0.81881 | 0.81881 | 0.0 | 83.12 Neigh | 0.040382 | 0.040382 | 0.040382 | 0.0 | 4.10 Comm | 0.023989 | 0.023989 | 0.023989 | 0.0 | 2.44 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.08 Other | | 0.101 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 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 : 729734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729734 -516.16023 -516.16023 -252.96545 -467.51446 425.78749 -717.16937 -516.16023 0 729800 -516.16189 -516.16189 -68.854936 -24.091642 -38.258386 -144.21478 -516.16189 0 729900 -516.16194 -516.16194 0.94850864 1.6913051 1.2330787 -0.078857837 -516.16194 0 730000 -516.16194 -516.16194 0.0042732553 -0.052068793 -0.02851624 0.093404799 -516.16194 0 730100 -516.16194 -516.16194 0.00014982004 9.6618478e-05 0.00017378088 0.00017906077 -516.16194 0 730200 -516.16194 -516.16194 6.5826421e-07 2.0377815e-06 5.2150128e-06 -5.2780017e-06 -516.16194 0 730212 -516.16194 -516.16194 1.3946743e-08 1.4692188e-08 2.1348004e-08 5.8000356e-09 -516.16194 0 Loop time of 0.56179 on 1 procs for 478 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 = -516.160229563 -516.16193596 -516.16193596 Force two-norm initial, final = 0.778837 8.5231e-11 Force max component initial, final = 0.566433 1.71421e-11 Final line search alpha, max atom move = 1 1.71421e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44776 | 0.44776 | 0.44776 | 0.0 | 79.70 Neigh | 0.047102 | 0.047102 | 0.047102 | 0.0 | 8.38 Comm | 0.017942 | 0.017942 | 0.017942 | 0.0 | 3.19 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.09 Other | | 0.04837 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 730212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730212 -516.17654 -516.17654 -69.455394 -523.37111 505.58895 -190.58402 -516.17654 0 730300 -516.17675 -516.17675 -4.089801 -3.9069222 -6.6036006 -1.7588802 -516.17675 0 730400 -516.17676 -516.17676 1.1131383 2.1596625 0.30612137 0.87363107 -516.17676 0 730500 -516.17676 -516.17676 -0.010370257 -0.47503182 0.28808881 0.15583224 -516.17676 0 730600 -516.17676 -516.17676 0.0024651022 -0.0026925765 -0.037617636 0.047705519 -516.17676 0 730700 -516.17676 -516.17676 0.010426963 0.0087130806 0.017759016 0.0048087931 -516.17676 0 730800 -516.17676 -516.17676 -2.5213539e-05 2.7419562e-06 -1.6677011e-05 -6.1705562e-05 -516.17676 0 730832 -516.17676 -516.17676 -4.9797801e-06 1.1074762e-05 -1.2234006e-05 -1.3780096e-05 -516.17676 0 Loop time of 0.850514 on 1 procs for 620 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.176537794 -516.176755802 -516.176755802 Force two-norm initial, final = 0.596204 3.27403e-08 Force max component initial, final = 0.413307 1.08824e-08 Final line search alpha, max atom move = 1 1.08824e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72191 | 0.72191 | 0.72191 | 0.0 | 84.88 Neigh | 0.0074394 | 0.0074394 | 0.0074394 | 0.0 | 0.87 Comm | 0.031348 | 0.031348 | 0.031348 | 0.0 | 3.69 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.08 Other | | 0.08902 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 730832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730832 -516.15623 -516.15623 93.837094 -530.69612 545.8038 266.4036 -516.15623 0 730900 -516.15655 -516.15655 -0.9755456 -1.8072177 1.5483211 -2.6677401 -516.15655 0 731000 -516.15655 -516.15655 -0.67896245 -1.4729533 -1.0614783 0.4975442 -516.15655 0 731100 -516.15656 -516.15656 0.021628588 -0.66215288 0.88007918 -0.15304054 -516.15656 0 731200 -516.15656 -516.15656 -0.039675782 0.011177199 -0.36671202 0.23650747 -516.15656 0 731275 -516.15656 -516.15656 0.033036124 0.02872787 0.043088483 0.027292019 -516.15656 0 Loop time of 0.465347 on 1 procs for 443 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.156226711 -516.156555229 -516.156555229 Force two-norm initial, final = 0.640893 6.31662e-05 Force max component initial, final = 0.431005 3.4019e-05 Final line search alpha, max atom move = 1 3.4019e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39848 | 0.39848 | 0.39848 | 0.0 | 85.63 Neigh | 0.012317 | 0.012317 | 0.012317 | 0.0 | 2.65 Comm | 0.013343 | 0.013343 | 0.013343 | 0.0 | 2.87 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.10 Other | | 0.04066 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 731275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731275 -516.11101 -516.11101 218.49195 -485.28482 543.13423 597.62644 -516.11101 0 731300 -516.11204 -516.11204 -6.3432711 -31.601639 6.7470018 5.8248236 -516.11204 0 731400 -516.11216 -516.11216 0.59424003 1.1293261 -0.439718 1.093112 -516.11216 0 731500 -516.11216 -516.11216 -1.0655965 -2.0192322 -0.71316633 -0.46439098 -516.11216 0 731600 -516.11216 -516.11216 0.35552994 0.46935005 0.33772722 0.25951255 -516.11216 0 731700 -516.11216 -516.11216 0.00062044323 -0.002359086 -0.0029248094 0.0071452251 -516.11216 0 731761 -516.11216 -516.11216 -0.0011040295 -0.00095910026 -0.0012744629 -0.0010785254 -516.11216 0 Loop time of 0.663017 on 1 procs for 486 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.111007437 -516.112164145 -516.112164145 Force two-norm initial, final = 0.760797 1.54524e-06 Force max component initial, final = 0.471952 1.00638e-06 Final line search alpha, max atom move = 1 1.00638e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55782 | 0.55782 | 0.55782 | 0.0 | 84.13 Neigh | 0.028547 | 0.028547 | 0.028547 | 0.0 | 4.31 Comm | 0.016174 | 0.016174 | 0.016174 | 0.0 | 2.44 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.08 Other | | 0.05985 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731761 -516.05374 -516.05374 298.28601 -393.75629 503.69987 784.91447 -516.05374 0 731800 -516.0555 -516.0555 20.811283 7.0510451 33.222958 22.159846 -516.0555 0 731900 -516.05559 -516.05559 0.99349239 4.1808164 1.5212568 -2.721596 -516.05559 0 732000 -516.0556 -516.0556 -0.03262293 -2.2543734 0.64793058 1.508574 -516.0556 0 732100 -516.0556 -516.0556 0.10545138 0.13979068 0.10103848 0.075524989 -516.0556 0 732200 -516.0556 -516.0556 0.025665962 0.041624705 0.0033290115 0.032044168 -516.0556 0 732240 -516.0556 -516.0556 -0.0021344859 -0.0051579387 -0.0024975149 0.001251996 -516.0556 0 Loop time of 0.692315 on 1 procs for 479 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.053738701 -516.055595698 -516.055595698 Force two-norm initial, final = 0.825696 4.71339e-06 Force max component initial, final = 0.619931 4.07532e-06 Final line search alpha, max atom move = 1 4.07532e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58679 | 0.58679 | 0.58679 | 0.0 | 84.76 Neigh | 0.038876 | 0.038876 | 0.038876 | 0.0 | 5.62 Comm | 0.016352 | 0.016352 | 0.016352 | 0.0 | 2.36 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.08 Other | | 0.04964 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732240 -515.99546 -515.99546 338.6491 -266.01277 439.22979 842.73027 -515.99546 0 732300 -515.99748 -515.99748 -18.971281 -25.461799 -46.997473 15.545429 -515.99748 0 732400 -515.99752 -515.99752 -0.80551877 -1.9820612 0.79534305 -1.2298382 -515.99752 0 732500 -515.99752 -515.99752 1.2538049 1.7263385 0.30702166 1.7280546 -515.99752 0 732600 -515.99752 -515.99752 -0.63118709 -0.21764123 -0.8439916 -0.83192844 -515.99752 0 732700 -515.99752 -515.99752 -0.09469359 -0.039050134 -0.014907813 -0.23012282 -515.99752 0 732800 -515.99752 -515.99752 -0.060934821 -0.2258571 -0.065328291 0.10838093 -515.99752 0 732900 -515.99752 -515.99752 -0.0069715944 0.013235155 -0.0050299402 -0.029119998 -515.99752 0 733000 -515.99752 -515.99752 -0.00051059269 -0.00074589843 -0.00027955688 -0.00050632277 -515.99752 0 733100 -515.99752 -515.99752 -3.3685927e-05 -7.2012049e-05 -3.0911338e-05 1.8656052e-06 -515.99752 0 733200 -515.99752 -515.99752 -1.2747469e-07 -7.0680135e-07 -2.8050807e-07 6.0488536e-07 -515.99752 0 733220 -515.99752 -515.99752 -1.1389589e-07 -4.7238881e-08 -1.1699718e-07 -1.7745161e-07 -515.99752 0 Loop time of 1.37212 on 1 procs for 980 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.995460395 -515.997518593 -515.997518593 Force two-norm initial, final = 0.809297 1.73465e-10 Force max component initial, final = 0.665707 1.40169e-10 Final line search alpha, max atom move = 1 1.40169e-10 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1081 | 1.1081 | 1.1081 | 0.0 | 80.76 Neigh | 0.048478 | 0.048478 | 0.048478 | 0.0 | 3.53 Comm | 0.10336 | 0.10336 | 0.10336 | 0.0 | 7.53 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.08 Other | | 0.1109 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733220 -515.94447 -515.94447 350.89381 -109.90126 361.14803 801.43466 -515.94447 0 733300 -515.94625 -515.94625 -45.688056 -51.176599 -51.452712 -34.434856 -515.94625 0 733400 -515.94627 -515.94627 1.9003789 2.788275 5.3457246 -2.4328629 -515.94627 0 733500 -515.94627 -515.94627 0.39932913 0.86273572 0.56622574 -0.23097407 -515.94627 0 733600 -515.94627 -515.94627 -0.0087517579 0.062703218 -0.12332848 0.034369989 -515.94627 0 733671 -515.94627 -515.94627 -0.053114252 -0.14785234 0.028275048 -0.039765461 -515.94627 0 Loop time of 0.520599 on 1 procs for 451 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.944466965 -515.946270463 -515.946270463 Force two-norm initial, final = 0.728383 0.000123554 Force max component initial, final = 0.63321 0.000116849 Final line search alpha, max atom move = 1 0.000116849 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42812 | 0.42812 | 0.42812 | 0.0 | 82.24 Neigh | 0.030924 | 0.030924 | 0.030924 | 0.0 | 5.94 Comm | 0.015816 | 0.015816 | 0.015816 | 0.0 | 3.04 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.09 Other | | 0.04517 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733671 -515.90657 -515.90657 332.42833 37.139981 274.77034 685.37466 -515.90657 0 733700 -515.90773 -515.90773 -5.1972072 3.4089733 -8.4393242 -10.561271 -515.90773 0 733800 -515.90784 -515.90784 5.081237 9.482607 1.198014 4.56309 -515.90784 0 733900 -515.90784 -515.90784 -1.1119921 -0.51195973 -3.2719114 0.44789484 -515.90784 0 734000 -515.90784 -515.90784 -0.16825773 1.2241337 -0.085179442 -1.6437275 -515.90784 0 734100 -515.90784 -515.90784 -0.011052682 -0.023649841 -0.01326218 0.0037539739 -515.90784 0 734157 -515.90784 -515.90784 -0.00091773633 -7.4489641e-05 -0.00095023778 -0.0017284816 -515.90784 0 Loop time of 0.812249 on 1 procs for 486 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.90657187 -515.907840149 -515.907840149 Force two-norm initial, final = 0.607322 3.98446e-06 Force max component initial, final = 0.541625 1.36596e-06 Final line search alpha, max atom move = 1 1.36596e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69917 | 0.69917 | 0.69917 | 0.0 | 86.08 Neigh | 0.018253 | 0.018253 | 0.018253 | 0.0 | 2.25 Comm | 0.031188 | 0.031188 | 0.031188 | 0.0 | 3.84 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.07 Other | | 0.06297 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734157 -515.88247 -515.88247 172.36836 -100.9293 161.88451 456.14988 -515.88247 0 734200 -515.88295 -515.88295 35.630705 62.491685 36.804218 7.596213 -515.88295 0 734300 -515.88298 -515.88298 -0.83887208 -2.0984183 0.85046408 -1.268662 -515.88298 0 734400 -515.88298 -515.88298 -0.43076686 -0.18025972 -0.45625164 -0.65578921 -515.88298 0 734500 -515.88298 -515.88298 0.44297493 0.13171078 0.68309362 0.51412039 -515.88298 0 734600 -515.88298 -515.88298 6.5272589e-05 0.0047095792 -0.003927803 -0.00058595841 -515.88298 0 734656 -515.88298 -515.88298 -6.4395987e-05 0.00011475327 0.00013088979 -0.00043883102 -515.88298 0 Loop time of 0.643817 on 1 procs for 499 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.882469832 -515.882979169 -515.882979169 Force two-norm initial, final = 0.403459 3.95995e-07 Force max component initial, final = 0.360549 3.46847e-07 Final line search alpha, max atom move = 1 3.46847e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55341 | 0.55341 | 0.55341 | 0.0 | 85.96 Neigh | 0.02123 | 0.02123 | 0.02123 | 0.0 | 3.30 Comm | 0.016805 | 0.016805 | 0.016805 | 0.0 | 2.61 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.09 Other | | 0.05169 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 43 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 : 734656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734656 -515.86995 -515.86995 91.769173 -54.805967 70.434157 259.67933 -515.86995 0 734700 -515.87007 -515.87007 -0.66903061 1.8884682 -1.6542846 -2.2412754 -515.87007 0 734800 -515.87008 -515.87008 0.35097649 0.099044001 1.0844905 -0.13060505 -515.87008 0 734900 -515.87008 -515.87008 -0.065198912 -0.2701531 -0.84625804 0.9208144 -515.87008 0 735000 -515.87008 -515.87008 0.12505786 -0.072151296 0.076206504 0.37111837 -515.87008 0 735084 -515.87008 -515.87008 0.0009228091 0.003660668 -0.0068062013 0.0059139606 -515.87008 0 Loop time of 0.461099 on 1 procs for 428 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 = -515.869951182 -515.870080914 -515.870080914 Force two-norm initial, final = 0.221579 7.72893e-06 Force max component initial, final = 0.205277 5.38062e-06 Final line search alpha, max atom move = 1 5.38062e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39387 | 0.39387 | 0.39387 | 0.0 | 85.42 Neigh | 0.011429 | 0.011429 | 0.011429 | 0.0 | 2.48 Comm | 0.01343 | 0.01343 | 0.01343 | 0.0 | 2.91 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.10 Other | | 0.0418 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 735084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735084 -515.86955 -515.86955 34.450871 43.093534 -14.046055 74.305133 -515.86955 0 735100 -515.86956 -515.86956 1.3300457 1.1135834 1.7078432 1.1687105 -515.86956 0 735200 -515.86956 -515.86956 0.083891026 -0.13864663 0.0487549 0.34156481 -515.86956 0 735300 -515.86956 -515.86956 -0.17631116 -0.13865671 -0.11407944 -0.27619734 -515.86956 0 735400 -515.86956 -515.86956 0.049327847 0.05025568 0.035144616 0.062583245 -515.86956 0 735500 -515.86956 -515.86956 -0.001063026 6.9730097e-05 -0.0011766281 -0.0020821799 -515.86956 0 735588 -515.86956 -515.86956 6.6192127e-07 2.4374463e-06 5.0924117e-06 -5.5440942e-06 -515.86956 0 Loop time of 0.665122 on 1 procs for 504 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.869550853 -515.869559926 -515.869559926 Force two-norm initial, final = 0.0702061 6.29865e-09 Force max component initial, final = 0.0587416 4.38284e-09 Final line search alpha, max atom move = 1 4.38284e-09 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58403 | 0.58403 | 0.58403 | 0.0 | 87.81 Neigh | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.18 Comm | 0.02769 | 0.02769 | 0.02769 | 0.0 | 4.16 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.08 Other | | 0.05155 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 735588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735588 -515.88087 -515.88087 -18.360635 139.54707 -95.339521 -99.289453 -515.88087 0 735600 -515.88098 -515.88098 -7.6938864 -21.842806 -14.737685 13.498831 -515.88098 0 735700 -515.88099 -515.88099 0.25410892 -1.2900941 -0.6320864 2.6845073 -515.88099 0 735800 -515.88099 -515.88099 -0.010546777 0.96866458 -0.10208508 -0.89821983 -515.88099 0 735900 -515.88099 -515.88099 -0.48186492 -0.58102206 -0.32052803 -0.54404468 -515.88099 0 736000 -515.88099 -515.88099 0.006877617 0.0049656639 0.0098136293 0.0058535577 -515.88099 0 736039 -515.88099 -515.88099 -0.0042223548 -0.0018269175 -0.00080697824 -0.010033169 -515.88099 0 Loop time of 0.464382 on 1 procs for 451 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.880868523 -515.880989795 -515.880989795 Force two-norm initial, final = 0.1666 8.34718e-06 Force max component initial, final = 0.11032 7.93197e-06 Final line search alpha, max atom move = 1 7.93197e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40183 | 0.40183 | 0.40183 | 0.0 | 86.53 Neigh | 0.0059488 | 0.0059488 | 0.0059488 | 0.0 | 1.28 Comm | 0.013289 | 0.013289 | 0.013289 | 0.0 | 2.86 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.11 Other | | 0.04273 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736039 -515.90428 -515.90428 -172.61935 -10.950367 -194.67507 -312.23261 -515.90428 0 736100 -515.90484 -515.90484 5.6914312 12.76411 7.0681308 -2.7579469 -515.90484 0 736200 -515.90485 -515.90485 -0.044715218 3.4909945 -0.73799666 -2.8871435 -515.90485 0 736300 -515.90485 -515.90485 -0.43098759 -1.1840682 0.29702518 -0.40591973 -515.90485 0 736400 -515.90485 -515.90485 0.017291221 -1.5047249 0.39149303 1.1651056 -515.90485 0 736500 -515.90485 -515.90485 0.00037760217 -0.0080385104 -0.0053666319 0.014537949 -515.90485 0 736600 -515.90485 -515.90485 -6.9625602e-05 -2.1923362e-05 -3.1081573e-05 -0.00015587187 -515.90485 0 736656 -515.90485 -515.90485 -0.00023035438 -0.00030142998 -0.0003021986 -8.7434579e-05 -515.90485 0 Loop time of 1.1526 on 1 procs for 617 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.90428153 -515.9048472 -515.9048472 Force two-norm initial, final = 0.315644 3.44983e-07 Force max component initial, final = 0.246835 2.38879e-07 Final line search alpha, max atom move = 1 2.38879e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0059 | 1.0059 | 1.0059 | 0.0 | 87.28 Neigh | 0.041224 | 0.041224 | 0.041224 | 0.0 | 3.58 Comm | 0.020157 | 0.020157 | 0.020157 | 0.0 | 1.75 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.06 Other | | 0.0845 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 736656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736656 -515.94112 -515.94112 -217.74635 53.548184 -273.95037 -432.83687 -515.94112 0 736700 -515.9421 -515.9421 9.4210605 5.8600286 -2.271283 24.674436 -515.9421 0 736800 -515.94213 -515.94213 -0.97065281 -0.73400428 -1.8024993 -0.37545486 -515.94213 0 736900 -515.94213 -515.94213 0.054516489 1.0392872 -0.088471032 -0.78726674 -515.94213 0 737000 -515.94213 -515.94213 -0.15958903 -0.099948099 -0.30358847 -0.075230524 -515.94213 0 737100 -515.94213 -515.94213 0.0015398026 0.0044179769 0.0034156821 -0.0032142513 -515.94213 0 737200 -515.94213 -515.94213 -0.00051462541 -0.0008130911 -0.00064365268 -8.7132437e-05 -515.94213 0 737213 -515.94213 -515.94213 0.00085301765 0.00054186007 0.0032246171 -0.0012074242 -515.94213 0 Loop time of 0.752265 on 1 procs for 557 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.941116746 -515.942126021 -515.942126021 Force two-norm initial, final = 0.437465 2.78153e-06 Force max component initial, final = 0.342139 2.54865e-06 Final line search alpha, max atom move = 1 2.54865e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64463 | 0.64463 | 0.64463 | 0.0 | 85.69 Neigh | 0.029392 | 0.029392 | 0.029392 | 0.0 | 3.91 Comm | 0.019469 | 0.019469 | 0.019469 | 0.0 | 2.59 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.08 Other | | 0.05804 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737213 -515.98686 -515.98686 -199.32763 210.9538 -338.46531 -470.47137 -515.98686 0 737300 -515.98813 -515.98813 4.6791803 9.3165704 1.4907473 3.2302233 -515.98813 0 737400 -515.98814 -515.98814 0.59699173 1.0837647 3.0980701 -2.3908596 -515.98814 0 737500 -515.98814 -515.98814 0.010231742 0.10933794 -0.034265945 -0.044376772 -515.98814 0 737600 -515.98814 -515.98814 -0.069477504 -0.10860883 -0.12583072 0.026007043 -515.98814 0 737654 -515.98814 -515.98814 -0.0012428961 -0.001258266 -0.0012307637 -0.0012396585 -515.98814 0 Loop time of 0.895784 on 1 procs for 441 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.986859704 -515.988140599 -515.988140599 Force two-norm initial, final = 0.518245 2.1191e-06 Force max component initial, final = 0.371833 9.94204e-07 Final line search alpha, max atom move = 1 9.94204e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77599 | 0.77599 | 0.77599 | 0.0 | 86.63 Neigh | 0.050492 | 0.050492 | 0.050492 | 0.0 | 5.64 Comm | 0.027646 | 0.027646 | 0.027646 | 0.0 | 3.09 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.05 Other | | 0.04112 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 737654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737654 -516.03477 -516.03477 -164.70983 347.05086 -399.79249 -441.38787 -516.03477 0 737700 -516.03595 -516.03595 22.051922 29.796065 -3.4154307 39.775133 -516.03595 0 737800 -516.036 -516.036 -1.4686719 -3.1444512 1.1561288 -2.4176933 -516.036 0 737900 -516.036 -516.036 -0.53072448 -0.83475833 -0.073161835 -0.68425327 -516.036 0 738000 -516.036 -516.036 -0.44651298 -0.79809354 -0.15540669 -0.38603871 -516.036 0 738100 -516.036 -516.036 0.0025949147 0.00047130518 0.0022477504 0.0050656885 -516.036 0 738169 -516.036 -516.036 0.00047849249 -0.0015767138 0.0027019232 0.00031026807 -516.036 0 Loop time of 0.570921 on 1 procs for 515 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.034769504 -516.035999383 -516.035999383 Force two-norm initial, final = 0.571089 2.58184e-06 Force max component initial, final = 0.348795 2.13514e-06 Final line search alpha, max atom move = 1 2.13514e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48164 | 0.48164 | 0.48164 | 0.0 | 84.36 Neigh | 0.028129 | 0.028129 | 0.028129 | 0.0 | 4.93 Comm | 0.015977 | 0.015977 | 0.015977 | 0.0 | 2.80 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.09 Other | | 0.04457 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738169 -516.07595 -516.07595 -83.772105 459.70233 -435.99731 -275.02133 -516.07595 0 738200 -516.07666 -516.07666 -7.8678826 -13.120894 -2.4283011 -8.0544525 -516.07666 0 738300 -516.0767 -516.0767 0.88804075 0.018451664 0.92594247 1.7197281 -516.0767 0 738400 -516.0767 -516.0767 0.094485142 -0.10596919 0.64218796 -0.25276335 -516.0767 0 738500 -516.0767 -516.0767 0.47170014 0.66200111 0.27110611 0.48199322 -516.0767 0 738600 -516.0767 -516.0767 -0.00082263267 -0.0011597873 -0.00055842757 -0.00074968314 -516.0767 0 738700 -516.0767 -516.0767 -5.9188304e-06 -5.4357585e-06 -1.2854676e-05 5.3394301e-07 -516.0767 0 738800 -516.0767 -516.0767 3.195388e-09 1.5622243e-08 3.9526505e-08 -4.5562584e-08 -516.0767 0 738814 -516.0767 -516.0767 -5.3531752e-09 -4.0535586e-09 -7.5411906e-08 6.3405939e-08 -516.0767 0 Loop time of 1.23976 on 1 procs for 645 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.075946722 -516.076703585 -516.076703585 Force two-norm initial, final = 0.56265 8.07962e-11 Force max component initial, final = 0.363221 5.95918e-11 Final line search alpha, max atom move = 1 5.95918e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0874 | 1.0874 | 1.0874 | 0.0 | 87.71 Neigh | 0.064467 | 0.064467 | 0.064467 | 0.0 | 5.20 Comm | 0.018319 | 0.018319 | 0.018319 | 0.0 | 1.48 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.05 Other | | 0.06881 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738814 -516.09986 -516.09986 2.2913919 520.08896 -455.23613 -57.978658 -516.09986 0 738900 -516.10012 -516.10012 0.1579098 1.2827637 2.7492553 -3.5582896 -516.10012 0 739000 -516.10012 -516.10012 -0.60105546 -1.1095991 0.14451757 -0.83808482 -516.10012 0 739100 -516.10012 -516.10012 -0.49215964 0.096085776 -1.0251261 -0.54743862 -516.10012 0 739200 -516.10012 -516.10012 0.030254403 0.035310732 0.023882753 0.031569723 -516.10012 0 739300 -516.10012 -516.10012 -1.8662471e-06 4.6307523e-05 -0.00010738956 5.5483291e-05 -516.10012 0 739400 -516.10012 -516.10012 -1.2504174e-06 4.0602217e-06 -7.0323412e-06 -7.7913255e-07 -516.10012 0 739500 -516.10012 -516.10012 1.4345643e-07 3.3476338e-07 -1.8403299e-07 2.7963891e-07 -516.10012 0 739537 -516.10012 -516.10012 -2.1282185e-08 -1.4158703e-08 -3.0025029e-08 -1.9662822e-08 -516.10012 0 Loop time of 1.05837 on 1 procs for 723 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.099863851 -516.100115734 -516.100115734 Force two-norm initial, final = 0.552782 3.07497e-11 Force max component initial, final = 0.410905 2.37271e-11 Final line search alpha, max atom move = 1 2.37271e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93064 | 0.93064 | 0.93064 | 0.0 | 87.93 Neigh | 0.0035474 | 0.0035474 | 0.0035474 | 0.0 | 0.34 Comm | 0.019987 | 0.019987 | 0.019987 | 0.0 | 1.89 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.07 Other | | 0.1032 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 739537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739537 -516.09659 -516.09659 -8.9041014 457.26993 -469.61804 -14.364198 -516.09659 0 739600 -516.09668 -516.09668 -0.19694878 -0.15709214 0.56185034 -0.99560453 -516.09668 0 739700 -516.09668 -516.09668 -0.097915729 -0.13379081 0.042354176 -0.20231055 -516.09668 0 739800 -516.09668 -516.09668 -0.0041061901 0.0014292064 -0.024437155 0.010689378 -516.09668 0 739900 -516.09668 -516.09668 -0.019937464 -0.01015065 -0.030191409 -0.019470333 -516.09668 0 739982 -516.09668 -516.09668 -9.6581751e-06 -4.987032e-05 -1.4953202e-05 3.5848996e-05 -516.09668 0 Loop time of 0.431231 on 1 procs for 445 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.096594669 -516.096682853 -516.096682853 Force two-norm initial, final = 0.518094 5.07947e-08 Force max component initial, final = 0.371026 3.93912e-08 Final line search alpha, max atom move = 1 3.93912e-08 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38047 | 0.38047 | 0.38047 | 0.0 | 88.23 Neigh | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.27 Comm | 0.011775 | 0.011775 | 0.011775 | 0.0 | 2.73 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.10 Other | | 0.03729 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 739982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739982 -516.05831 -516.05831 46.135082 378.018 -450.46599 210.85324 -516.05831 0 740000 -516.05886 -516.05886 -16.674717 12.826207 -47.743431 -15.106926 -516.05886 0 740100 -516.05889 -516.05889 0.55455879 0.39575874 0.6982763 0.56964132 -516.05889 0 740200 -516.05889 -516.05889 0.0014373546 -0.003143021 0.0024069098 0.0050481749 -516.05889 0 740220 -516.05889 -516.05889 -0.00035220859 -0.0016382166 0.0027416811 -0.0021600903 -516.05889 0 Loop time of 0.253732 on 1 procs for 238 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.058312771 -516.058892203 -516.058892203 Force two-norm initial, final = 0.509344 7.68344e-06 Force max component initial, final = 0.355893 2.16664e-06 Final line search alpha, max atom move = 1 2.16664e-06 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21894 | 0.21894 | 0.21894 | 0.0 | 86.29 Neigh | 0.0072517 | 0.0072517 | 0.0072517 | 0.0 | 2.86 Comm | 0.0068629 | 0.0068629 | 0.0068629 | 0.0 | 2.70 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.02 Modify | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.09 Other | | 0.0204 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740220 -515.9816 -515.9816 255.94094 341.88372 -373.88543 799.82453 -515.9816 0 740300 -515.98458 -515.98458 -0.94849376 -5.265586 -4.541676 6.9617807 -515.98458 0 740400 -515.9846 -515.9846 0.1572452 -0.18643605 0.17007807 0.48809358 -515.9846 0 740500 -515.9846 -515.9846 -1.0336384 -0.74198035 -1.4374222 -0.92151268 -515.9846 0 740600 -515.9846 -515.9846 -0.15673124 1.2077959 0.059628257 -1.7376179 -515.9846 0 740700 -515.9846 -515.9846 -0.030213897 -0.015718284 -0.034787395 -0.040136013 -515.9846 0 740800 -515.9846 -515.9846 0.0011531061 0.0012881385 0.0014582106 0.00071296913 -515.9846 0 740900 -515.9846 -515.9846 -0.00021685517 -0.00034939913 -0.00031526682 1.4100454e-05 -515.9846 0 741000 -515.9846 -515.9846 -1.1228452e-07 -1.5956191e-07 -4.1707661e-08 -1.35584e-07 -515.9846 0 741024 -515.9846 -515.9846 1.8173184e-07 1.4581539e-07 1.60926e-07 2.3845413e-07 -515.9846 0 Loop time of 1.22016 on 1 procs for 804 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.981599698 -515.984598482 -515.984598482 Force two-norm initial, final = 0.796583 2.66169e-10 Force max component initial, final = 0.631932 1.8838e-10 Final line search alpha, max atom move = 1 1.8838e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0523 | 1.0523 | 1.0523 | 0.0 | 86.24 Neigh | 0.028831 | 0.028831 | 0.028831 | 0.0 | 2.36 Comm | 0.023814 | 0.023814 | 0.023814 | 0.0 | 1.95 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.07 Other | | 0.1142 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741024 -515.8724 -515.8724 447.17125 270.16606 -272.57364 1343.9214 -515.8724 0 741100 -515.87905 -515.87905 38.625691 22.03134 36.868045 56.977688 -515.87905 0 741200 -515.8792 -515.8792 -4.9934503 -4.3818644 -7.5202941 -3.0781925 -515.8792 0 741300 -515.8792 -515.8792 -0.13538426 -0.12726065 0.031259928 -0.31015207 -515.8792 0 741400 -515.8792 -515.8792 0.043467739 0.078806551 0.010950954 0.040645711 -515.8792 0 741425 -515.8792 -515.8792 0.0039050971 0.024914757 -0.034996309 0.021796843 -515.8792 0 Loop time of 0.552933 on 1 procs for 401 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.872402587 -515.879199333 -515.879199333 Force two-norm initial, final = 1.17803 4.16351e-05 Force max component initial, final = 1.06202 2.76672e-05 Final line search alpha, max atom move = 1 2.76672e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44145 | 0.44145 | 0.44145 | 0.0 | 79.84 Neigh | 0.044869 | 0.044869 | 0.044869 | 0.0 | 8.11 Comm | 0.029467 | 0.029467 | 0.029467 | 0.0 | 5.33 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.08 Other | | 0.03663 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741425 -515.74276 -515.74276 583.8893 191.72901 -175.554 1735.4929 -515.74276 0 741500 -515.75293 -515.75293 -26.269114 -55.620486 -5.8583873 -17.328467 -515.75293 0 741600 -515.75303 -515.75303 -0.81179059 -11.816837 -1.6667587 11.048224 -515.75303 0 741700 -515.75303 -515.75303 -0.51410795 -2.5285553 1.6002726 -0.61404115 -515.75303 0 741800 -515.75303 -515.75303 0.013848648 0.0092380339 0.019291008 0.013016901 -515.75303 0 741900 -515.75303 -515.75303 -2.4910543e-05 -8.0575538e-05 8.4044361e-05 -7.820045e-05 -515.75303 0 742000 -515.75303 -515.75303 -6.585306e-07 -2.2249085e-06 -2.0796101e-06 2.3289268e-06 -515.75303 0 742076 -515.75303 -515.75303 4.3025253e-09 3.7277452e-09 -3.6765004e-09 1.2856331e-08 -515.75303 0 Loop time of 1.37621 on 1 procs for 651 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.742764877 -515.753033935 -515.753033935 Force two-norm initial, final = 1.47775 1.36607e-11 Force max component initial, final = 1.37187 1.01613e-11 Final line search alpha, max atom move = 1 1.01613e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1187 | 1.1187 | 1.1187 | 0.0 | 81.29 Neigh | 0.084088 | 0.084088 | 0.084088 | 0.0 | 6.11 Comm | 0.058842 | 0.058842 | 0.058842 | 0.0 | 4.28 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.05 Other | | 0.1137 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 93 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742076 -515.6057 -515.6057 685.95405 133.34641 -75.020083 1999.5358 -515.6057 0 742100 -515.61728 -515.61728 46.568176 52.984313 101.51613 -14.795921 -515.61728 0 742200 -515.61853 -515.61853 -1.9136104 -1.7929611 -3.4251169 -0.52275313 -515.61853 0 742300 -515.61853 -515.61853 -0.097907692 -0.063625683 1.0940124 -1.3241098 -515.61853 0 742400 -515.61853 -515.61853 0.48904858 -0.91471285 0.61936252 1.7624961 -515.61853 0 742500 -515.61853 -515.61853 0.0058918847 0.041701952 -0.0028901369 -0.02113616 -515.61853 0 742600 -515.61853 -515.61853 0.00066014209 -0.00036531088 0.0013258945 0.0010198427 -515.61853 0 742700 -515.61853 -515.61853 -4.4378323e-06 -2.9242617e-05 -3.2974676e-05 4.8903797e-05 -515.61853 0 742800 -515.61853 -515.61853 -4.3045017e-09 -1.5090375e-10 -4.8967818e-08 3.6205217e-08 -515.61853 0 742805 -515.61853 -515.61853 1.8958172e-07 8.8546105e-08 2.851149e-07 1.9508415e-07 -515.61853 0 Loop time of 1.29798 on 1 procs for 729 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.605699417 -515.618531798 -515.618531798 Force two-norm initial, final = 1.68438 3.12549e-10 Force max component initial, final = 1.58122 2.25575e-10 Final line search alpha, max atom move = 1 2.25575e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0806 | 1.0806 | 1.0806 | 0.0 | 83.26 Neigh | 0.035914 | 0.035914 | 0.035914 | 0.0 | 2.77 Comm | 0.038775 | 0.038775 | 0.038775 | 0.0 | 2.99 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.07 Other | | 0.1415 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 742805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742805 -515.47309 -515.47309 704.95536 50.590611 -18.999004 2083.2745 -515.47309 0 742900 -515.48635 -515.48635 6.147576 -1.3946526 -30.84885 50.686231 -515.48635 0 743000 -515.48647 -515.48647 -2.4627261 0.51388678 0.76478621 -8.6668514 -515.48647 0 743100 -515.48647 -515.48647 -0.33474283 0.84681448 0.42650996 -2.2775529 -515.48647 0 743200 -515.48647 -515.48647 -0.14657142 -0.12262131 -0.060857567 -0.2562354 -515.48647 0 743300 -515.48647 -515.48647 -0.16573726 -0.11078901 -0.2396907 -0.14673207 -515.48647 0 743400 -515.48647 -515.48647 -0.038481638 -0.082810001 0.0061103769 -0.03874529 -515.48647 0 743500 -515.48647 -515.48647 -0.051320963 0.02172062 -0.063133915 -0.11254959 -515.48647 0 743600 -515.48647 -515.48647 4.9101057e-06 1.7560103e-06 2.8347969e-05 -1.5373662e-05 -515.48647 0 743700 -515.48647 -515.48647 6.0787057e-08 6.2020847e-08 -8.9381417e-08 2.0972174e-07 -515.48647 0 743716 -515.48647 -515.48647 6.7687152e-10 -9.0351302e-08 -3.8590196e-08 1.3097211e-07 -515.48647 0 Loop time of 1.23728 on 1 procs for 911 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.473092028 -515.486466454 -515.486466454 Force two-norm initial, final = 1.74693 1.32456e-10 Force max component initial, final = 1.64823 1.03611e-10 Final line search alpha, max atom move = 1 1.03611e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0088 | 1.0088 | 1.0088 | 0.0 | 81.53 Neigh | 0.060819 | 0.060819 | 0.060819 | 0.0 | 4.92 Comm | 0.032845 | 0.032845 | 0.032845 | 0.0 | 2.65 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.09 Other | | 0.1336 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 91 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743716 -515.35005 -515.35005 642.71204 -74.507178 -10.834659 2013.478 -515.35005 0 743800 -515.36216 -515.36216 -176.70469 -140.45496 -288.77763 -100.88148 -515.36216 0 743900 -515.36222 -515.36222 -1.0587091 -0.8810532 -0.5281375 -1.7669365 -515.36222 0 744000 -515.36222 -515.36222 0.10321869 0.0091734192 0.20266662 0.097816043 -515.36222 0 744100 -515.36222 -515.36222 -0.0054768442 0.19173717 -0.12138002 -0.086787684 -515.36222 0 744200 -515.36222 -515.36222 -0.0058700227 -0.008736834 -0.0063089534 -0.0025642806 -515.36222 0 744273 -515.36222 -515.36222 0.00011500168 0.00017018197 0.00013186761 4.2955459e-05 -515.36222 0 Loop time of 0.822731 on 1 procs for 557 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.350046471 -515.362219604 -515.362219604 Force two-norm initial, final = 1.68637 2.15477e-07 Force max component initial, final = 1.5938 1.34794e-07 Final line search alpha, max atom move = 1 1.34794e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65231 | 0.65231 | 0.65231 | 0.0 | 79.29 Neigh | 0.045243 | 0.045243 | 0.045243 | 0.0 | 5.50 Comm | 0.035198 | 0.035198 | 0.035198 | 0.0 | 4.28 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.08 Other | | 0.0892 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 744273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744273 -515.23789 -515.23789 579.21263 -141.61427 6.3805589 1872.8716 -515.23789 0 744300 -515.24728 -515.24728 -22.773465 -108.39176 -34.937785 75.00915 -515.24728 0 744400 -515.24827 -515.24827 30.7097 38.694053 73.613876 -20.17883 -515.24827 0 744500 -515.24828 -515.24828 0.86956935 -1.0854064 2.9219511 0.77216338 -515.24828 0 744600 -515.24828 -515.24828 -0.1172429 -1.4836435 4.0806861 -2.9487713 -515.24828 0 744700 -515.24828 -515.24828 0.016832602 0.046122239 0.010620694 -0.0062451256 -515.24828 0 744800 -515.24828 -515.24828 0.001521265 -0.0011365858 0.0034654933 0.0022348874 -515.24828 0 744844 -515.24828 -515.24828 0.0004692825 -0.00036004992 0.0027117524 -0.00094385497 -515.24828 0 Loop time of 1.06024 on 1 procs for 571 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.237885237 -515.248284213 -515.248284213 Force two-norm initial, final = 1.56984 2.3147e-06 Force max component initial, final = 1.4832 2.1484e-06 Final line search alpha, max atom move = 1 2.1484e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87097 | 0.87097 | 0.87097 | 0.0 | 82.15 Neigh | 0.053238 | 0.053238 | 0.053238 | 0.0 | 5.02 Comm | 0.033512 | 0.033512 | 0.033512 | 0.0 | 3.16 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.06 Other | | 0.1017 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 744844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744844 -515.2581 -515.2581 -22.071948 -0.76197885 57.145601 -122.59946 -515.2581 0 744900 -515.25815 -515.25815 -8.3760776 -6.7578891 -15.760434 -2.6099096 -515.25815 0 745000 -515.25816 -515.25816 0.33942403 0.4964816 0.47956599 0.04222449 -515.25816 0 745100 -515.25816 -515.25816 0.079816965 0.16789847 0.023375754 0.048176676 -515.25816 0 745200 -515.25816 -515.25816 -8.6228789e-05 -0.0080650636 -0.012014012 0.019820389 -515.25816 0 745250 -515.25816 -515.25816 0.00015007499 -0.0012678245 -0.0012800183 0.0029980678 -515.25816 0 Loop time of 0.657395 on 1 procs for 406 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.25810333 -515.258155746 -515.258155746 Force two-norm initial, final = 0.112361 2.86195e-06 Force max component initial, final = 0.0971347 2.37539e-06 Final line search alpha, max atom move = 1 2.37539e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54968 | 0.54968 | 0.54968 | 0.0 | 83.62 Neigh | 0.010846 | 0.010846 | 0.010846 | 0.0 | 1.65 Comm | 0.032441 | 0.032441 | 0.032441 | 0.0 | 4.93 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.07 Other | | 0.0639 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 745250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745250 -515.14933 -515.14933 532.12104 -134.83178 44.740351 1686.4545 -515.14933 0 745300 -515.15745 -515.15745 43.739888 138.90189 22.847176 -30.529403 -515.15745 0 745400 -515.15774 -515.15774 6.0486218 8.0703054 2.5365557 7.5390042 -515.15774 0 745500 -515.15775 -515.15775 1.0392468 0.54989363 0.89903914 1.6688076 -515.15775 0 745600 -515.15775 -515.15775 0.19436267 0.070451552 0.51747064 -0.0048341847 -515.15775 0 745700 -515.15775 -515.15775 -0.0040824852 0.00071018232 -8.3746581e-06 -0.012949263 -515.15775 0 745800 -515.15775 -515.15775 -0.0010094053 -0.0012160556 -0.0010883155 -0.00072384477 -515.15775 0 745861 -515.15775 -515.15775 0.00020690905 -0.00017738123 0.00039730336 0.00040080504 -515.15775 0 Loop time of 0.636814 on 1 procs for 611 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 = -515.149325998 -515.157746926 -515.157746926 Force two-norm initial, final = 1.41333 4.77125e-07 Force max component initial, final = 1.33613 3.17527e-07 Final line search alpha, max atom move = 1 3.17527e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51939 | 0.51939 | 0.51939 | 0.0 | 81.56 Neigh | 0.043838 | 0.043838 | 0.043838 | 0.0 | 6.88 Comm | 0.019505 | 0.019505 | 0.019505 | 0.0 | 3.06 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.09 Other | | 0.05336 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 745861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745861 -515.06539 -515.06539 481.61592 -105.95604 71.306371 1479.4974 -515.06539 0 745900 -515.07164 -515.07164 -36.752046 -21.404445 -38.977802 -49.873891 -515.07164 0 746000 -515.07187 -515.07187 2.9936974 -7.4745236 13.392586 3.0630303 -515.07187 0 746100 -515.07187 -515.07187 -0.042947257 -0.40275013 -0.54886634 0.82277469 -515.07187 0 746200 -515.07187 -515.07187 -0.39740808 -1.1403372 -0.72322977 0.67134268 -515.07187 0 746300 -515.07187 -515.07187 -0.13188629 -0.14679865 -0.12143545 -0.12742476 -515.07187 0 746400 -515.07187 -515.07187 0.057824961 0.06518818 0.074926308 0.033360393 -515.07187 0 746419 -515.07187 -515.07187 -0.00032321898 0.0008325845 -0.0012191825 -0.00058305892 -515.07187 0 Loop time of 0.83357 on 1 procs for 558 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.065387302 -515.071871417 -515.071871417 Force two-norm initial, final = 1.23923 3.85472e-06 Force max component initial, final = 1.17266 9.66657e-07 Final line search alpha, max atom move = 1 9.66657e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71878 | 0.71878 | 0.71878 | 0.0 | 86.23 Neigh | 0.038203 | 0.038203 | 0.038203 | 0.0 | 4.58 Comm | 0.018237 | 0.018237 | 0.018237 | 0.0 | 2.19 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.07 Other | | 0.05767 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746419 -514.99628 -514.99628 391.98099 -75.571589 21.648431 1229.8661 -514.99628 0 746500 -515.00074 -515.00074 6.988116 8.2491226 9.5500166 3.1652087 -515.00074 0 746600 -515.00078 -515.00078 0.045955289 -0.44029975 -0.081081589 0.65924721 -515.00078 0 746700 -515.00078 -515.00078 0.10111307 -0.59092552 0.46072157 0.43354314 -515.00078 0 746800 -515.00078 -515.00078 -0.02894502 0.10158315 -0.18499572 -0.0034224907 -515.00078 0 746900 -515.00078 -515.00078 -0.031994445 -0.01516169 -0.039535015 -0.041286631 -515.00078 0 747000 -515.00078 -515.00078 -0.0035654227 -0.0046723365 -0.0016195173 -0.0044044142 -515.00078 0 747100 -515.00078 -515.00078 -0.0028781211 -0.0040843747 -0.0025338525 -0.002016136 -515.00078 0 747122 -515.00078 -515.00078 -0.00058435046 0.00019625928 -0.002920504 0.00097119338 -515.00078 0 Loop time of 0.715572 on 1 procs for 703 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 = -514.996277117 -515.000776665 -515.000776665 Force two-norm initial, final = 1.02817 2.54612e-06 Force max component initial, final = 0.975175 2.3164e-06 Final line search alpha, max atom move = 1 2.3164e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59821 | 0.59821 | 0.59821 | 0.0 | 83.60 Neigh | 0.033887 | 0.033887 | 0.033887 | 0.0 | 4.74 Comm | 0.021309 | 0.021309 | 0.021309 | 0.0 | 2.98 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.10 Other | | 0.06134 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 747122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747122 -514.9415 -514.9415 337.16832 -21.642243 32.764451 1000.3827 -514.9415 0 747200 -514.94448 -514.94448 9.6786736 15.080231 -2.2612312 16.217021 -514.94448 0 747300 -514.94451 -514.94451 -0.13920272 -0.17978457 0.2179945 -0.45581808 -514.94451 0 747400 -514.94451 -514.94451 0.12963322 1.1907149 -0.26484802 -0.53696726 -514.94451 0 747500 -514.94451 -514.94451 0.062734997 0.12989232 0.048522119 0.0097905484 -514.94451 0 747561 -514.94451 -514.94451 3.8790263e-05 -0.0014502254 0.0013625529 0.00020404332 -514.94451 0 Loop time of 0.603184 on 1 procs for 439 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.941498069 -514.94450659 -514.94450659 Force two-norm initial, final = 0.835025 1.60078e-06 Force max component initial, final = 0.79347 1.15062e-06 Final line search alpha, max atom move = 1 1.15062e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5076 | 0.5076 | 0.5076 | 0.0 | 84.15 Neigh | 0.038648 | 0.038648 | 0.038648 | 0.0 | 6.41 Comm | 0.015157 | 0.015157 | 0.015157 | 0.0 | 2.51 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.07 Other | | 0.04125 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 747561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747561 -514.90146 -514.90146 287.4796 46.050487 42.885342 773.50298 -514.90146 0 747600 -514.90317 -514.90317 32.470708 127.28344 4.4896019 -34.360914 -514.90317 0 747700 -514.90329 -514.90329 -6.7495581 -3.905049 -12.252801 -4.090824 -514.90329 0 747800 -514.90329 -514.90329 -0.59821547 -0.91625392 -0.68119388 -0.19719862 -514.90329 0 747900 -514.90329 -514.90329 -0.1504858 -0.14964841 -0.10856622 -0.19324277 -514.90329 0 748000 -514.90329 -514.90329 -0.010721314 -0.07537501 -0.12872062 0.17193169 -514.90329 0 748100 -514.90329 -514.90329 0.020482338 -0.0011695375 0.0055276967 0.057088856 -514.90329 0 748132 -514.90329 -514.90329 0.0037920605 0.011893233 -0.00089819918 0.00038114764 -514.90329 0 Loop time of 1.12665 on 1 procs for 571 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.901461197 -514.903286038 -514.903286038 Force two-norm initial, final = 0.646876 1.05969e-05 Force max component initial, final = 0.613688 9.43811e-06 Final line search alpha, max atom move = 1 9.43811e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95655 | 0.95655 | 0.95655 | 0.0 | 84.90 Neigh | 0.043126 | 0.043126 | 0.043126 | 0.0 | 3.83 Comm | 0.031152 | 0.031152 | 0.031152 | 0.0 | 2.77 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.05 Other | | 0.09509 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 748132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748132 -514.87642 -514.87642 241.64087 119.78694 53.156778 551.97889 -514.87642 0 748200 -514.87733 -514.87733 21.758824 -4.6304879 50.636962 19.269999 -514.87733 0 748300 -514.87736 -514.87736 0.1834963 1.6443883 -1.2235422 0.12964282 -514.87736 0 748400 -514.87736 -514.87736 -0.099489316 0.62030361 0.0094679879 -0.92823955 -514.87736 0 748500 -514.87736 -514.87736 0.006080645 0.071813154 0.022776111 -0.07634733 -514.87736 0 748523 -514.87736 -514.87736 -0.12511643 -0.097800339 -0.17781094 -0.099738029 -514.87736 0 Loop time of 0.893976 on 1 procs for 391 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.876419956 -514.877357697 -514.877357697 Force two-norm initial, final = 0.471595 0.000179801 Force max component initial, final = 0.438037 0.000141133 Final line search alpha, max atom move = 1 0.000141133 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75378 | 0.75378 | 0.75378 | 0.0 | 84.32 Neigh | 0.03966 | 0.03966 | 0.03966 | 0.0 | 4.44 Comm | 0.029056 | 0.029056 | 0.029056 | 0.0 | 3.25 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.05 Other | | 0.07098 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 748523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748523 -514.86454 -514.86454 97.102321 -13.982756 40.740353 264.54936 -514.86454 0 748600 -514.86476 -514.86476 -1.3678963 -0.31973459 -1.0389042 -2.74505 -514.86476 0 748700 -514.86476 -514.86476 -0.058800961 -0.036622116 -0.065456645 -0.074324122 -514.86476 0 748800 -514.86476 -514.86476 -0.056475115 -0.066498848 -0.032737649 -0.070188847 -514.86476 0 748900 -514.86476 -514.86476 0.026914566 0.026605705 0.032133593 0.022004401 -514.86476 0 749000 -514.86476 -514.86476 0.00016097112 0.00014896917 8.5396116e-05 0.00024854807 -514.86476 0 749100 -514.86476 -514.86476 4.4621993e-06 5.7543486e-06 4.7326211e-06 2.8996282e-06 -514.86476 0 749164 -514.86476 -514.86476 1.5800621e-06 8.0531126e-07 1.37121e-06 2.563665e-06 -514.86476 0 Loop time of 0.876998 on 1 procs for 641 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.864539186 -514.864759197 -514.864759197 Force two-norm initial, final = 0.223223 2.39762e-09 Force max component initial, final = 0.20998 2.03486e-09 Final line search alpha, max atom move = 1 2.03486e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72186 | 0.72186 | 0.72186 | 0.0 | 82.31 Neigh | 0.045714 | 0.045714 | 0.045714 | 0.0 | 5.21 Comm | 0.035405 | 0.035405 | 0.035405 | 0.0 | 4.04 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.08 Other | | 0.07319 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 749164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749164 -514.86336 -514.86336 7.2540449 5.1981255 -9.7150708 26.27908 -514.86336 0 749200 -514.86336 -514.86336 -0.76749214 -0.69815487 0.5577018 -2.1620233 -514.86336 0 749300 -514.86336 -514.86336 0.0078895844 0.032498531 0.0034906464 -0.012320425 -514.86336 0 749400 -514.86336 -514.86336 0.00024063771 0.001226168 5.7205478e-05 -0.00056146031 -514.86336 0 749500 -514.86336 -514.86336 2.3219585e-05 0.00011142226 -6.7561114e-05 2.5797611e-05 -514.86336 0 749600 -514.86336 -514.86336 5.5804734e-09 -4.6195891e-09 1.3532677e-07 -1.1396576e-07 -514.86336 0 749659 -514.86336 -514.86336 5.2549345e-10 2.2367351e-09 6.6456425e-10 -1.324819e-09 -514.86336 0 Loop time of 0.714242 on 1 procs for 495 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.863359709 -514.863361988 -514.863361988 Force two-norm initial, final = 0.0236312 3.73109e-12 Force max component initial, final = 0.0208601 1.77551e-12 Final line search alpha, max atom move = 1 1.77551e-12 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63703 | 0.63703 | 0.63703 | 0.0 | 89.19 Neigh | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.12 Comm | 0.014874 | 0.014874 | 0.014874 | 0.0 | 2.08 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.08 Other | | 0.06081 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749659 -514.87292 -514.87292 -68.044384 30.451496 -38.043973 -196.54068 -514.87292 0 749700 -514.87304 -514.87304 -5.2633792 -2.169699 -18.073267 4.452828 -514.87304 0 749800 -514.87305 -514.87305 0.21602062 0.43362508 0.061661669 0.15277512 -514.87305 0 749900 -514.87305 -514.87305 -0.16144058 -0.18866657 -0.28026271 -0.015392445 -514.87305 0 750000 -514.87305 -514.87305 -0.024807088 0.062176982 -0.064643177 -0.071955068 -514.87305 0 750100 -514.87305 -514.87305 6.9796502e-05 0.0001075568 0.00010362637 -1.7936656e-06 -514.87305 0 750129 -514.87305 -514.87305 -5.125061e-05 -9.2791765e-05 -7.7173618e-06 -5.3242702e-05 -514.87305 0 Loop time of 0.750788 on 1 procs for 470 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.872924822 -514.873051412 -514.873051412 Force two-norm initial, final = 0.168403 8.96881e-08 Force max component initial, final = 0.156013 7.36521e-08 Final line search alpha, max atom move = 1 7.36521e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65253 | 0.65253 | 0.65253 | 0.0 | 86.91 Neigh | 0.012777 | 0.012777 | 0.012777 | 0.0 | 1.70 Comm | 0.014711 | 0.014711 | 0.014711 | 0.0 | 1.96 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.07 Other | | 0.07015 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 750129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750129 -514.89463 -514.89463 -197.57015 -60.416366 -75.649894 -456.64419 -514.89463 0 750200 -514.89531 -514.89531 5.3579544 13.270014 1.6106315 1.1932173 -514.89531 0 750300 -514.89532 -514.89532 0.34720341 0.15035814 -0.64414259 1.5353947 -514.89532 0 750400 -514.89532 -514.89532 0.026357041 0.02482626 0.0063536931 0.04789117 -514.89532 0 750500 -514.89532 -514.89532 -0.0047741571 -0.016687417 -0.0008134304 0.0031783756 -514.89532 0 750518 -514.89532 -514.89532 -0.00022257056 0.00080977919 -0.0022674638 0.00078997292 -514.89532 0 Loop time of 0.704604 on 1 procs for 389 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.894628307 -514.89531997 -514.89531997 Force two-norm initial, final = 0.388393 3.21993e-06 Force max component initial, final = 0.362461 1.79953e-06 Final line search alpha, max atom move = 1 1.79953e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55848 | 0.55848 | 0.55848 | 0.0 | 79.26 Neigh | 0.077034 | 0.077034 | 0.077034 | 0.0 | 10.93 Comm | 0.013918 | 0.013918 | 0.013918 | 0.0 | 1.98 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.07 Other | | 0.05462 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 750518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750518 -514.93131 -514.93131 -263.07368 -54.150045 -65.629218 -669.44178 -514.93131 0 750600 -514.9328 -514.9328 0.87229855 17.220011 -3.4401227 -11.162993 -514.9328 0 750700 -514.93282 -514.93282 0.054751602 1.5797912 0.23502949 -1.6505659 -514.93282 0 750800 -514.93282 -514.93282 -0.24508038 -1.7207521 0.41498108 0.5705299 -514.93282 0 750900 -514.93282 -514.93282 -0.014667486 -0.020615306 -0.027106395 0.0037192431 -514.93282 0 751000 -514.93282 -514.93282 -1.8546332e-05 -0.000267239 -0.00012988416 0.00034148417 -514.93282 0 751039 -514.93282 -514.93282 0.0001194211 0.00012876569 0.00011823068 0.00011126694 -514.93282 0 Loop time of 1.03875 on 1 procs for 521 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.931314424 -514.932824363 -514.932824363 Force two-norm initial, final = 0.562589 2.32237e-07 Force max component initial, final = 0.531281 1.02168e-07 Final line search alpha, max atom move = 1 1.02168e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87979 | 0.87979 | 0.87979 | 0.0 | 84.70 Neigh | 0.045728 | 0.045728 | 0.045728 | 0.0 | 4.40 Comm | 0.018405 | 0.018405 | 0.018405 | 0.0 | 1.77 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.07 Other | | 0.09403 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751039 -514.98301 -514.98301 -299.55472 14.350834 -55.727146 -857.28784 -514.98301 0 751100 -514.98547 -514.98547 -17.460516 19.285247 -60.516069 -11.150726 -514.98547 0 751200 -514.98553 -514.98553 -4.1493346 -5.281774 0.019158805 -7.1853886 -514.98553 0 751300 -514.98553 -514.98553 -0.99672926 0.41536729 -1.9248852 -1.4806699 -514.98553 0 751400 -514.98553 -514.98553 0.28055084 0.40809582 0.15922112 0.27433557 -514.98553 0 751443 -514.98553 -514.98553 -0.040077878 0.054973751 -0.18433723 0.0091298472 -514.98553 0 Loop time of 0.588725 on 1 procs for 404 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.983010955 -514.985533171 -514.985533171 Force two-norm initial, final = 0.717241 0.000169462 Force max component initial, final = 0.680206 0.000146224 Final line search alpha, max atom move = 1 0.000146224 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47421 | 0.47421 | 0.47421 | 0.0 | 80.55 Neigh | 0.045125 | 0.045125 | 0.045125 | 0.0 | 7.66 Comm | 0.027772 | 0.027772 | 0.027772 | 0.0 | 4.72 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.08 Other | | 0.04108 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 86 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751443 -515.04945 -515.04945 -338.93079 69.134017 -45.525299 -1040.4011 -515.04945 0 751500 -515.0531 -515.0531 -5.7083714 7.6782169 -2.3661526 -22.437178 -515.0531 0 751600 -515.05324 -515.05324 4.7896177 2.8987589 5.9887675 5.4813268 -515.05324 0 751700 -515.05324 -515.05324 -3.6695535 -1.5271189 -7.6276233 -1.8539183 -515.05324 0 751800 -515.05324 -515.05324 0.052624599 -0.11919401 0.71321111 -0.4361433 -515.05324 0 751900 -515.05324 -515.05324 0.020041749 0.035189274 0.018298243 0.0066377289 -515.05324 0 752000 -515.05324 -515.05324 0.0025293874 -0.0021005994 0.0018240149 0.0078647468 -515.05324 0 752081 -515.05324 -515.05324 -0.00035707334 -0.0015206171 -0.00091518985 0.0013645869 -515.05324 0 Loop time of 1.25075 on 1 procs for 638 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.049448468 -515.05323992 -515.05323992 Force two-norm initial, final = 0.871771 2.11151e-06 Force max component initial, final = 0.825275 1.20576e-06 Final line search alpha, max atom move = 1 1.20576e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99291 | 0.99291 | 0.99291 | 0.0 | 79.39 Neigh | 0.11727 | 0.11727 | 0.11727 | 0.0 | 9.38 Comm | 0.020986 | 0.020986 | 0.020986 | 0.0 | 1.68 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.05 Other | | 0.1188 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 752081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752081 -515.13037 -515.13037 -411.42654 96.389354 -61.618802 -1269.0502 -515.13037 0 752100 -515.13508 -515.13508 -63.936754 -4.963287 5.4612105 -192.30818 -515.13508 0 752200 -515.13579 -515.13579 -10.965919 -9.5834232 -12.583699 -10.730635 -515.13579 0 752300 -515.1358 -515.1358 -1.1742537 -4.8363522 0.82082361 0.4927674 -515.1358 0 752400 -515.1358 -515.1358 0.35342702 0.84184009 0.64137914 -0.42293818 -515.1358 0 752500 -515.1358 -515.1358 0.0069024307 0.0021173202 0.010203395 0.0083865765 -515.1358 0 752600 -515.1358 -515.1358 4.9418394e-05 6.4686738e-05 9.4452597e-05 -1.0884152e-05 -515.1358 0 752700 -515.1358 -515.1358 6.7369358e-06 6.9451405e-06 4.136754e-06 9.1289128e-06 -515.1358 0 752705 -515.1358 -515.1358 -1.2152714e-05 -2.1244953e-05 3.8407877e-05 -5.3621067e-05 -515.1358 0 Loop time of 0.802896 on 1 procs for 624 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.130369767 -515.135795563 -515.135795563 Force two-norm initial, final = 1.06208 5.53623e-08 Force max component initial, final = 1.00634 4.25222e-08 Final line search alpha, max atom move = 1 4.25222e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65966 | 0.65966 | 0.65966 | 0.0 | 82.16 Neigh | 0.036787 | 0.036787 | 0.036787 | 0.0 | 4.58 Comm | 0.033203 | 0.033203 | 0.033203 | 0.0 | 4.14 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.08 Other | | 0.07251 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 752705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752705 -515.22574 -515.22574 -502.90938 99.471853 -77.433146 -1530.7668 -515.22574 0 752800 -515.23317 -515.23317 17.006775 16.721714 16.566476 17.732134 -515.23317 0 752900 -515.2332 -515.2332 2.2715742 0.75604546 3.4270089 2.6316682 -515.2332 0 753000 -515.2332 -515.2332 -0.74627361 -1.0926313 -0.23229936 -0.91389015 -515.2332 0 753100 -515.2332 -515.2332 0.19317775 0.83671862 -0.14992466 -0.10726069 -515.2332 0 753200 -515.2332 -515.2332 0.0021675867 0.0068862337 0.0057192555 -0.0061027292 -515.2332 0 753300 -515.2332 -515.2332 0.00019999778 0.0012945456 0.00083083219 -0.0015253844 -515.2332 0 753302 -515.2332 -515.2332 5.2540099e-05 7.0465456e-05 2.317702e-05 6.3977821e-05 -515.2332 0 Loop time of 1.00737 on 1 procs for 597 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.22574407 -515.233205 -515.233205 Force two-norm initial, final = 1.2761 2.03041e-07 Force max component initial, final = 1.21343 5.5828e-08 Final line search alpha, max atom move = 1 5.5828e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88543 | 0.88543 | 0.88543 | 0.0 | 87.90 Neigh | 0.031903 | 0.031903 | 0.031903 | 0.0 | 3.17 Comm | 0.019646 | 0.019646 | 0.019646 | 0.0 | 1.95 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.07 Other | | 0.06961 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 753302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753302 -515.33445 -515.33445 -567.34816 92.102873 -49.957667 -1744.1897 -515.33445 0 753400 -515.34393 -515.34393 -2.1573311 -7.7811768 -0.61083998 1.9200235 -515.34393 0 753500 -515.34397 -515.34397 -1.281638 2.8211903 -6.1591293 -0.50697505 -515.34397 0 753600 -515.34397 -515.34397 -0.075946442 -2.9110831 -1.0671106 3.7503543 -515.34397 0 753700 -515.34397 -515.34397 0.33083745 0.22192662 0.43057093 0.34001481 -515.34397 0 753800 -515.34397 -515.34397 0.071758972 0.01751273 0.11551576 0.082248426 -515.34397 0 753900 -515.34397 -515.34397 0.011274491 -0.011237118 0.018724403 0.02633619 -515.34397 0 754000 -515.34397 -515.34397 0.0024096409 -0.00020839341 0.0033857537 0.0040515626 -515.34397 0 754036 -515.34397 -515.34397 -7.6132126e-06 0.0007267168 -0.00073735335 -1.2203088e-05 -515.34397 0 Loop time of 1.25122 on 1 procs for 734 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.334448976 -515.343972607 -515.343972607 Force two-norm initial, final = 1.44919 8.23412e-07 Force max component initial, final = 1.38204 5.84023e-07 Final line search alpha, max atom move = 1 5.84023e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0127 | 1.0127 | 1.0127 | 0.0 | 80.94 Neigh | 0.10055 | 0.10055 | 0.10055 | 0.0 | 8.04 Comm | 0.059344 | 0.059344 | 0.059344 | 0.0 | 4.74 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.07 Other | | 0.07758 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 754036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754036 -515.4556 -515.4556 -699.1531 -1.5527418 -33.058346 -2062.8482 -515.4556 0 754100 -515.46823 -515.46823 -16.654473 -22.331563 9.980834 -37.612689 -515.46823 0 754200 -515.46853 -515.46853 -0.66826036 -0.72638692 -1.9527562 0.674362 -515.46853 0 754300 -515.46854 -515.46854 -0.92378161 -2.0650381 0.79316676 -1.4994735 -515.46854 0 754400 -515.46854 -515.46854 0.41453107 1.0886392 -1.6021977 1.7571516 -515.46854 0 754500 -515.46854 -515.46854 0.3802444 0.21892061 0.62919218 0.29262042 -515.46854 0 754600 -515.46854 -515.46854 0.012831001 0.020895116 0.0036128799 0.013985007 -515.46854 0 754671 -515.46854 -515.46854 -0.00018430407 0.00019632937 -0.00038143314 -0.00036780845 -515.46854 0 Loop time of 0.830952 on 1 procs for 635 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.455597002 -515.468537589 -515.468537589 Force two-norm initial, final = 1.70268 4.77719e-07 Force max component initial, final = 1.6338 3.01936e-07 Final line search alpha, max atom move = 1 3.01936e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67519 | 0.67519 | 0.67519 | 0.0 | 81.25 Neigh | 0.043821 | 0.043821 | 0.043821 | 0.0 | 5.27 Comm | 0.034164 | 0.034164 | 0.034164 | 0.0 | 4.11 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.08 Other | | 0.07699 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 754671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754671 -515.59225 -515.59225 -731.58129 -66.742312 -12.840205 -2115.1613 -515.59225 0 754700 -515.60513 -515.60513 191.19645 258.03009 394.3908 -78.83154 -515.60513 0 754800 -515.60611 -515.60611 37.24367 20.204748 39.741442 51.784821 -515.60611 0 754900 -515.60612 -515.60612 -0.59519453 -0.75298107 -0.87750922 -0.15509329 -515.60612 0 755000 -515.60613 -515.60613 -1.4569177 -0.74205887 -3.5700106 -0.058683604 -515.60613 0 755100 -515.60613 -515.60613 0.87524374 -0.28539607 1.7619048 1.1492225 -515.60613 0 755200 -515.60613 -515.60613 0.41060318 0.20457716 0.71021157 0.31702082 -515.60613 0 755300 -515.60613 -515.60613 0.0098633036 0.03595676 0.0072471419 -0.013613992 -515.60613 0 755400 -515.60613 -515.60613 4.5350062e-05 -0.00064186606 0.00068757474 9.0341508e-05 -515.60613 0 755500 -515.60613 -515.60613 -5.3574292e-09 -1.414022e-06 -1.812023e-06 3.2099726e-06 -515.60613 0 755556 -515.60613 -515.60613 7.0167989e-09 8.640479e-09 -8.1742277e-08 9.4152194e-08 -515.60613 0 Loop time of 0.941789 on 1 procs for 885 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 = -515.592252071 -515.606126101 -515.606126101 Force two-norm initial, final = 1.75051 1.05319e-10 Force max component initial, final = 1.67427 7.45368e-11 Final line search alpha, max atom move = 1 7.45368e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78326 | 0.78326 | 0.78326 | 0.0 | 83.17 Neigh | 0.054026 | 0.054026 | 0.054026 | 0.0 | 5.74 Comm | 0.026687 | 0.026687 | 0.026687 | 0.0 | 2.83 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.10 Other | | 0.07672 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 755556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755556 -515.73561 -515.73561 -743.5726 -159.68592 11.381348 -2082.4132 -515.73561 0 755600 -515.74871 -515.74871 22.927292 8.4443215 -0.62080487 60.958358 -515.74871 0 755700 -515.7493 -515.7493 -9.3159657 -5.1333682 0.99369437 -23.808223 -515.7493 0 755800 -515.74933 -515.74933 0.025669321 -1.5096203 2.1953005 -0.60867217 -515.74933 0 755900 -515.74933 -515.74933 1.1100945 2.9666138 -2.0500746 2.4137444 -515.74933 0 756000 -515.74933 -515.74933 -0.056101883 -0.073374001 0.048828861 -0.14376051 -515.74933 0 756100 -515.74933 -515.74933 0.1098185 0.030795971 0.12570176 0.17295775 -515.74933 0 756200 -515.74933 -515.74933 0.020549377 0.015009781 0.030678306 0.015960042 -515.74933 0 756241 -515.74933 -515.74933 -0.017298543 -0.018109555 -0.029532641 -0.0042534321 -515.74933 0 Loop time of 1.1276 on 1 procs for 685 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.735611155 -515.749331909 -515.749331909 Force two-norm initial, final = 1.73068 2.80847e-05 Force max component initial, final = 1.64743 2.33511e-05 Final line search alpha, max atom move = 1 2.33511e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89989 | 0.89989 | 0.89989 | 0.0 | 79.81 Neigh | 0.066277 | 0.066277 | 0.066277 | 0.0 | 5.88 Comm | 0.047843 | 0.047843 | 0.047843 | 0.0 | 4.24 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.07 Other | | 0.1127 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 146 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 : 756241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756241 -515.87642 -515.87642 -678.5036 -217.81654 91.230117 -1908.9244 -515.87642 0 756300 -515.88781 -515.88781 102.6171 199.68958 17.056272 91.105435 -515.88781 0 756400 -515.88805 -515.88805 1.7657715 7.8994406 -2.0520795 -0.55004655 -515.88805 0 756500 -515.88806 -515.88806 -0.21057338 -0.98919382 2.0080559 -1.6505822 -515.88806 0 756600 -515.88806 -515.88806 0.091808541 -0.049126929 0.28202356 0.042528992 -515.88806 0 756700 -515.88806 -515.88806 0.01163835 -0.12281652 0.22372197 -0.065990402 -515.88806 0 756780 -515.88806 -515.88806 0.013478344 0.014934826 0.0098938547 0.015606351 -515.88806 0 Loop time of 0.761793 on 1 procs for 539 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.87641736 -515.888058297 -515.888058297 Force two-norm initial, final = 1.59594 1.95365e-05 Force max component initial, final = 1.50936 1.23417e-05 Final line search alpha, max atom move = 1 1.23417e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59301 | 0.59301 | 0.59301 | 0.0 | 77.84 Neigh | 0.076116 | 0.076116 | 0.076116 | 0.0 | 9.99 Comm | 0.035789 | 0.035789 | 0.035789 | 0.0 | 4.70 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.08 Other | | 0.05613 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756780 -516 -516 -560.24953 -287.50685 198.19585 -1591.4376 -516 0 756800 -516.00701 -516.00701 94.849297 -24.778587 99.818125 209.50835 -516.00701 0 756900 -516.0081 -516.0081 -8.5291882 -1.9169177 -11.539783 -12.130864 -516.0081 0 757000 -516.00813 -516.00813 0.98761976 1.1726452 0.8086138 0.98160031 -516.00813 0 757100 -516.00813 -516.00813 -0.37646505 -0.45042107 -0.74811605 0.069141975 -516.00813 0 757200 -516.00813 -516.00813 -0.093238309 -0.045104428 -0.1645927 -0.070017798 -516.00813 0 757300 -516.00813 -516.00813 0.009778346 0.0080451266 0.010979354 0.010310557 -516.00813 0 757400 -516.00813 -516.00813 -0.0010693361 -0.0015123114 -0.0017722585 7.6561683e-05 -516.00813 0 757421 -516.00813 -516.00813 -0.0020203423 -0.0031572479 -0.0017312461 -0.0011725328 -516.00813 0 Loop time of 0.801474 on 1 procs for 641 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.000002621 -516.008133594 -516.008133594 Force two-norm initial, final = 1.3518 3.73662e-06 Force max component initial, final = 1.25775 2.49424e-06 Final line search alpha, max atom move = 1 2.49424e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64881 | 0.64881 | 0.64881 | 0.0 | 80.95 Neigh | 0.045133 | 0.045133 | 0.045133 | 0.0 | 5.63 Comm | 0.02238 | 0.02238 | 0.02238 | 0.0 | 2.79 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.09 Other | | 0.0843 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 757421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757421 -516.0922 -516.0922 -405.11155 -376.48775 309.61446 -1148.4614 -516.0922 0 757500 -516.09639 -516.09639 -11.453912 -1.9029172 -25.030422 -7.428395 -516.09639 0 757600 -516.09644 -516.09644 0.43170011 -3.4940887 2.4450894 2.3440997 -516.09644 0 757700 -516.09644 -516.09644 2.2802731 3.5402779 1.8641308 1.4364106 -516.09644 0 757800 -516.09644 -516.09644 -0.66263001 -0.49086736 -0.92287493 -0.57414774 -516.09644 0 757900 -516.09644 -516.09644 -0.15485452 -0.14132256 -0.19575812 -0.12748288 -516.09644 0 758000 -516.09644 -516.09644 -0.0012177276 0.0022879554 -0.00038028827 -0.0055608501 -516.09644 0 758100 -516.09644 -516.09644 -3.786784e-06 0.0001810709 3.2034101e-05 -0.00022446536 -516.09644 0 758200 -516.09644 -516.09644 -1.7071965e-07 1.381422e-09 -1.0415096e-06 5.279692e-07 -516.09644 0 758267 -516.09644 -516.09644 1.1050851e-08 1.4967985e-08 1.7351507e-08 8.3306193e-10 -516.09644 0 Loop time of 1.50894 on 1 procs for 846 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.092198089 -516.09644332 -516.09644332 Force two-norm initial, final = 1.03072 3.63928e-11 Force max component initial, final = 0.907327 1.37024e-11 Final line search alpha, max atom move = 1 1.37024e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2174 | 1.2174 | 1.2174 | 0.0 | 80.68 Neigh | 0.10741 | 0.10741 | 0.10741 | 0.0 | 7.12 Comm | 0.055999 | 0.055999 | 0.055999 | 0.0 | 3.71 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.06 Other | | 0.127 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 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 : 758267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758267 -516.1435 -516.1435 -224.91175 -459.41754 411.43872 -626.75642 -516.1435 0 758300 -516.14469 -516.14469 -5.508596 -29.706668 -19.054274 32.235153 -516.14469 0 758400 -516.14481 -516.14481 0.36481614 0.61392426 -1.9749834 2.4555076 -516.14481 0 758500 -516.14481 -516.14481 0.24099913 1.398256 -1.0751457 0.39988712 -516.14481 0 758600 -516.14481 -516.14481 0.36003226 -0.20429446 0.1158021 1.1685891 -516.14481 0 758700 -516.14481 -516.14481 -0.023694425 0.14199738 -0.12727136 -0.085809299 -516.14481 0 758800 -516.14481 -516.14481 -0.0048540486 -0.0097887046 0.00090129155 -0.0056747326 -516.14481 0 758824 -516.14481 -516.14481 -0.00095458168 -0.0013346374 -0.00065860143 -0.00087050617 -516.14481 0 Loop time of 1.10469 on 1 procs for 557 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.143503781 -516.144809401 -516.144809401 Force two-norm initial, final = 0.714039 1.64198e-06 Force max component initial, final = 0.495039 1.05419e-06 Final line search alpha, max atom move = 1 1.05419e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91811 | 0.91811 | 0.91811 | 0.0 | 83.11 Neigh | 0.043693 | 0.043693 | 0.043693 | 0.0 | 3.96 Comm | 0.065556 | 0.065556 | 0.065556 | 0.0 | 5.93 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.05 Other | | 0.07661 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758824 -516.15258 -516.15258 -42.531393 -510.76953 486.65279 -103.47744 -516.15258 0 758900 -516.15271 -516.15271 -2.4773799 -0.94349544 -3.6897871 -2.7988571 -516.15271 0 759000 -516.15271 -516.15271 0.66077356 0.93434805 0.66027659 0.38769603 -516.15271 0 759100 -516.15271 -516.15271 -0.21702593 -0.18081137 -0.26343385 -0.20683256 -516.15271 0 759163 -516.15271 -516.15271 0.019129096 0.021217332 -0.033362045 0.069532001 -516.15271 0 Loop time of 0.392787 on 1 procs for 339 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.152581836 -516.152712691 -516.152712691 Force two-norm initial, final = 0.563759 6.49605e-05 Force max component initial, final = 0.403374 5.49125e-05 Final line search alpha, max atom move = 1 5.49125e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33827 | 0.33827 | 0.33827 | 0.0 | 86.12 Neigh | 0.006119 | 0.006119 | 0.006119 | 0.0 | 1.56 Comm | 0.011242 | 0.011242 | 0.011242 | 0.0 | 2.86 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.10 Other | | 0.03669 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 759163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759163 -516.12651 -516.12651 116.9086 -514.00162 522.88035 341.84706 -516.12651 0 759200 -516.12694 -516.12694 1.5420358 6.3444299 3.4987988 -5.2171213 -516.12694 0 759300 -516.12697 -516.12697 -1.6007762 -1.1977288 -1.7019839 -1.9026159 -516.12697 0 759400 -516.12697 -516.12697 -0.57845691 -0.28650334 -0.72679856 -0.72206884 -516.12697 0 759451 -516.12697 -516.12697 0.030640161 0.027311171 0.012333275 0.052276036 -516.12697 0 Loop time of 0.340413 on 1 procs for 288 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.126505971 -516.126965727 -516.126965727 Force two-norm initial, final = 0.645422 5.32259e-05 Force max component initial, final = 0.412929 4.12816e-05 Final line search alpha, max atom move = 1 4.12816e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28354 | 0.28354 | 0.28354 | 0.0 | 83.29 Neigh | 0.016226 | 0.016226 | 0.016226 | 0.0 | 4.77 Comm | 0.010248 | 0.010248 | 0.010248 | 0.0 | 3.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.09 Other | | 0.03002 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759451 -516.07733 -516.07733 236.04409 -466.10378 517.94476 656.29129 -516.07733 0 759500 -516.07865 -516.07865 40.428055 89.678195 67.962424 -36.356455 -516.07865 0 759600 -516.0787 -516.0787 -0.6960573 1.9643602 -1.1205668 -2.9319654 -516.0787 0 759700 -516.0787 -516.0787 0.11394363 -0.65617193 1.5062879 -0.5082851 -516.0787 0 759800 -516.0787 -516.0787 -0.001904938 0.10331607 -0.027674449 -0.081356434 -516.0787 0 759900 -516.0787 -516.0787 0.00069091541 0.0026053259 0.0028314096 -0.0033639892 -516.0787 0 759918 -516.0787 -516.0787 0.00070514472 -0.0010555472 0.0011781985 0.0019927829 -516.0787 0 Loop time of 0.623241 on 1 procs for 467 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.077334723 -516.07869741 -516.07869741 Force two-norm initial, final = 0.775783 3.73354e-06 Force max component initial, final = 0.51832 1.57373e-06 Final line search alpha, max atom move = 1 1.57373e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53805 | 0.53805 | 0.53805 | 0.0 | 86.33 Neigh | 0.021802 | 0.021802 | 0.021802 | 0.0 | 3.50 Comm | 0.015584 | 0.015584 | 0.015584 | 0.0 | 2.50 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.09 Other | | 0.04717 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 759918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759918 -516.01778 -516.01778 310.68686 -373.68015 478.81366 826.92706 -516.01778 0 760000 -516.0198 -516.0198 18.583041 2.3210909 69.018186 -15.590153 -516.0198 0 760100 -516.01982 -516.01982 -0.049149059 -0.47972953 -0.30314904 0.63543139 -516.01982 0 760200 -516.01982 -516.01982 0.026843639 0.071535131 0.14500422 -0.13600843 -516.01982 0 760300 -516.01982 -516.01982 -0.0003884061 -0.012230209 0.0088990789 0.0021659113 -516.01982 0 760400 -516.01982 -516.01982 0.0056358449 0.0049006503 0.0051115351 0.0068953494 -516.01982 0 760490 -516.01982 -516.01982 -1.0016418e-05 -2.5561776e-05 -1.6037151e-07 -4.3271069e-06 -516.01982 0 Loop time of 0.765889 on 1 procs for 572 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.017779623 -516.019816444 -516.019816444 Force two-norm initial, final = 0.838865 5.42534e-08 Force max component initial, final = 0.65317 2.01983e-08 Final line search alpha, max atom move = 1 2.01983e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63638 | 0.63638 | 0.63638 | 0.0 | 83.09 Neigh | 0.038565 | 0.038565 | 0.038565 | 0.0 | 5.04 Comm | 0.019249 | 0.019249 | 0.019249 | 0.0 | 2.51 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.08 Other | | 0.07097 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 760490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760490 -515.95851 -515.95851 347.04137 -246.32341 416.74612 870.70142 -515.95851 0 760500 -515.96023 -515.96023 -92.544258 71.495179 -74.191535 -274.93642 -515.96023 0 760600 -515.96067 -515.96067 -13.110944 16.72302 -30.716588 -25.339265 -515.96067 0 760700 -515.96068 -515.96068 -2.0513893 -2.7724922 -2.3841731 -0.9975026 -515.96068 0 760800 -515.96069 -515.96069 0.4864896 1.772538 0.27177176 -0.58484096 -515.96069 0 760900 -515.96069 -515.96069 -3.3485441e-05 -0.012846771 0.0011237123 0.011622602 -515.96069 0 760997 -515.96069 -515.96069 2.9360804e-05 7.9194975e-05 9.8007559e-05 -8.9120122e-05 -515.96069 0 Loop time of 0.668009 on 1 procs for 507 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.958505962 -515.960685046 -515.960685046 Force two-norm initial, final = 0.818251 1.22378e-07 Force max component initial, final = 0.687869 7.74376e-08 Final line search alpha, max atom move = 1 7.74376e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55257 | 0.55257 | 0.55257 | 0.0 | 82.72 Neigh | 0.039348 | 0.039348 | 0.039348 | 0.0 | 5.89 Comm | 0.018146 | 0.018146 | 0.018146 | 0.0 | 2.72 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.09 Other | | 0.05724 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760997 -515.90743 -515.90743 356.86244 -91.146625 342.65453 819.07941 -515.90743 0 761000 -515.90773 -515.90773 467.66783 361.31092 122.43613 919.25643 -515.90773 0 761100 -515.9093 -515.9093 -9.6932453 -2.9883538 -10.206809 -15.884573 -515.9093 0 761200 -515.9093 -515.9093 -2.0658622 -0.83665128 -4.2043642 -1.1565713 -515.9093 0 761300 -515.9093 -515.9093 0.82093435 1.309694 1.5779102 -0.42480116 -515.9093 0 761400 -515.9093 -515.9093 -0.14705375 -0.30087069 0.13424955 -0.2745401 -515.9093 0 761500 -515.9093 -515.9093 -0.0083001774 -0.0058705687 -0.0072160648 -0.011813899 -515.9093 0 761600 -515.9093 -515.9093 -0.00023962461 0.0019260008 0.00042806282 -0.0030729375 -515.9093 0 761700 -515.9093 -515.9093 -1.8750173e-05 -9.9686743e-05 -6.2233345e-06 4.965956e-05 -515.9093 0 761765 -515.9093 -515.9093 1.313359e-08 8.3675906e-09 3.6251501e-09 2.740803e-08 -515.9093 0 Loop time of 1.27017 on 1 procs for 768 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.907432681 -515.909304285 -515.909304285 Force two-norm initial, final = 0.734492 1.08711e-09 Force max component initial, final = 0.647219 2.14613e-10 Final line search alpha, max atom move = 1 2.14613e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0854 | 1.0854 | 1.0854 | 0.0 | 85.45 Neigh | 0.048313 | 0.048313 | 0.048313 | 0.0 | 3.80 Comm | 0.023493 | 0.023493 | 0.023493 | 0.0 | 1.85 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.06 Other | | 0.112 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 761765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761765 -515.86983 -515.86983 313.61098 3.1802008 255.07721 682.57554 -515.86983 0 761800 -515.87099 -515.87099 -97.858203 -49.277351 -64.255284 -180.04197 -515.87099 0 761900 -515.87107 -515.87107 0.5389694 2.3942996 -7.8134381 7.0360467 -515.87107 0 762000 -515.87107 -515.87107 0.0014722365 -0.10920155 -0.03573488 0.14935314 -515.87107 0 762100 -515.87107 -515.87107 0.031743084 0.016298209 0.0061030664 0.072827977 -515.87107 0 762200 -515.87107 -515.87107 5.192937e-05 -0.00023023541 0.00016397507 0.00022204845 -515.87107 0 762300 -515.87107 -515.87107 1.8395052e-07 9.0440398e-08 5.7739886e-07 -1.1598771e-07 -515.87107 0 762330 -515.87107 -515.87107 1.0063108e-08 2.8502917e-09 1.0665098e-08 1.6673934e-08 -515.87107 0 Loop time of 0.642093 on 1 procs for 565 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.869825197 -515.871070734 -515.871070734 Force two-norm initial, final = 0.598784 2.30096e-11 Force max component initial, final = 0.539473 1.31781e-11 Final line search alpha, max atom move = 1 1.31781e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5424 | 0.5424 | 0.5424 | 0.0 | 84.47 Neigh | 0.030263 | 0.030263 | 0.030263 | 0.0 | 4.71 Comm | 0.017833 | 0.017833 | 0.017833 | 0.0 | 2.78 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.09 Other | | 0.0509 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 65 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762330 -515.84585 -515.84585 180.20221 -76.929724 153.1704 464.36596 -515.84585 0 762400 -515.84636 -515.84636 5.0492495 3.7830365 5.9672328 5.3974792 -515.84636 0 762500 -515.84637 -515.84637 -1.7904877 -2.6627214 -1.8853395 -0.82340208 -515.84637 0 762600 -515.84637 -515.84637 -0.023706006 -0.039956151 -0.02065355 -0.010508318 -515.84637 0 762700 -515.84637 -515.84637 -8.6910507e-06 -4.1887207e-05 0.00014548792 -0.00012967387 -515.84637 0 762759 -515.84637 -515.84637 -1.661466e-08 -5.7387247e-07 -6.8332716e-07 1.2073556e-06 -515.84637 0 Loop time of 0.505174 on 1 procs for 429 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.845848896 -515.846373036 -515.846373036 Force two-norm initial, final = 0.404249 1.08956e-08 Force max component initial, final = 0.367081 2.27254e-09 Final line search alpha, max atom move = 1 2.27254e-09 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42179 | 0.42179 | 0.42179 | 0.0 | 83.49 Neigh | 0.024142 | 0.024142 | 0.024142 | 0.0 | 4.78 Comm | 0.020203 | 0.020203 | 0.020203 | 0.0 | 4.00 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.09 Other | | 0.03849 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762759 -515.8338 -515.8338 92.159545 -50.041451 66.033428 260.48666 -515.8338 0 762800 -515.83392 -515.83392 -7.6009636 33.465542 -25.079982 -31.188451 -515.83392 0 762900 -515.83393 -515.83393 -0.83970978 -2.3857141 0.00311175 -0.13652698 -515.83393 0 763000 -515.83393 -515.83393 -0.16800564 0.39675848 -0.26222347 -0.63855192 -515.83393 0 763100 -515.83393 -515.83393 -0.15679581 0.023672451 -0.076542731 -0.41751716 -515.83393 0 763200 -515.83393 -515.83393 1.1537837e-05 -0.0016140524 0.0011850331 0.00046363277 -515.83393 0 763232 -515.83393 -515.83393 -6.2142126e-05 0.0002839745 0.00045241115 -0.00092281203 -515.83393 0 Loop time of 0.542416 on 1 procs for 473 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.833798605 -515.833926973 -515.833926973 Force two-norm initial, final = 0.220535 8.49231e-07 Force max component initial, final = 0.205937 7.29544e-07 Final line search alpha, max atom move = 1 7.29544e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46404 | 0.46404 | 0.46404 | 0.0 | 85.55 Neigh | 0.016793 | 0.016793 | 0.016793 | 0.0 | 3.10 Comm | 0.01826 | 0.01826 | 0.01826 | 0.0 | 3.37 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.09 Other | | 0.04275 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763232 -515.83398 -515.83398 34.912712 45.074386 -13.348245 73.011995 -515.83398 0 763300 -515.83399 -515.83399 0.90528185 0.43520627 2.169878 0.1107613 -515.83399 0 763400 -515.83399 -515.83399 -0.0011579591 0.0019372606 -0.0011034708 -0.004307667 -515.83399 0 763500 -515.83399 -515.83399 0.00028442998 0.00048313569 0.00028429975 8.5854488e-05 -515.83399 0 763598 -515.83399 -515.83399 6.280213e-09 5.4518274e-08 6.2547803e-09 -4.1932416e-08 -515.83399 0 Loop time of 0.380523 on 1 procs for 366 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.833982353 -515.83399183 -515.83399183 Force two-norm initial, final = 0.0702411 5.45625e-10 Force max component initial, final = 0.0577256 1.24228e-10 Final line search alpha, max atom move = 1 1.24228e-10 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32582 | 0.32582 | 0.32582 | 0.0 | 85.63 Neigh | 0.0020304 | 0.0020304 | 0.0020304 | 0.0 | 0.53 Comm | 0.013746 | 0.013746 | 0.013746 | 0.0 | 3.61 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.02 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.09 Other | | 0.03851 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 763598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763598 -515.84603 -515.84603 -25.535795 121.40706 -90.988895 -107.02555 -515.84603 0 763600 -515.84604 -515.84604 -61.786248 -104.41628 -42.670868 -38.271595 -515.84604 0 763700 -515.84616 -515.84616 -1.106641 -0.5426317 -1.7245283 -1.0527629 -515.84616 0 763800 -515.84616 -515.84616 0.0033925139 0.0027663372 0.001726189 0.0056850157 -515.84616 0 763856 -515.84616 -515.84616 0.0017407795 0.0055050866 -0.00093580787 0.00065305979 -515.84616 0 Loop time of 0.399582 on 1 procs for 258 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.846025511 -515.846158385 -515.846158385 Force two-norm initial, final = 0.160077 4.57641e-06 Force max component initial, final = 0.0959901 4.3523e-06 Final line search alpha, max atom move = 1 4.3523e-06 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35145 | 0.35145 | 0.35145 | 0.0 | 87.95 Neigh | 0.0077269 | 0.0077269 | 0.0077269 | 0.0 | 1.93 Comm | 0.0068507 | 0.0068507 | 0.0068507 | 0.0 | 1.71 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.06 Other | | 0.03326 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 763856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763856 -515.87051 -515.87051 -154.58044 23.741109 -179.39818 -308.08424 -515.87051 0 763900 -515.87105 -515.87105 11.039731 8.055443 13.132521 11.931229 -515.87105 0 764000 -515.87107 -515.87107 -2.6826652 -3.087535 -3.2085892 -1.7518712 -515.87107 0 764100 -515.87107 -515.87107 -1.1081887 -1.4803925 -1.080693 -0.76348061 -515.87107 0 764200 -515.87107 -515.87107 -0.47413225 -0.24118894 -0.37425165 -0.80695617 -515.87107 0 764300 -515.87107 -515.87107 0.0020468091 0.00063943179 0.00084061318 0.0046603822 -515.87107 0 764400 -515.87107 -515.87107 -0.0012532647 -0.0018492127 -0.001296598 -0.00061398323 -515.87107 0 764465 -515.87107 -515.87107 1.0873782e-05 2.7487723e-05 2.7248355e-06 2.4087885e-06 -515.87107 0 Loop time of 0.858143 on 1 procs for 609 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.870511381 -515.871071139 -515.871071139 Force two-norm initial, final = 0.307596 2.62823e-08 Force max component initial, final = 0.24358 2.17301e-08 Final line search alpha, max atom move = 1 2.17301e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75949 | 0.75949 | 0.75949 | 0.0 | 88.50 Neigh | 0.013295 | 0.013295 | 0.013295 | 0.0 | 1.55 Comm | 0.017153 | 0.017153 | 0.017153 | 0.0 | 2.00 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.07 Other | | 0.06751 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 764465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764465 -515.90825 -515.90825 -230.38642 44.205675 -267.58496 -467.77998 -515.90825 0 764500 -515.90934 -515.90934 -49.657836 -49.124184 -47.41337 -52.435953 -515.90934 0 764600 -515.90939 -515.90939 0.55852477 -6.7814865 -0.95719318 9.414254 -515.90939 0 764700 -515.90939 -515.90939 0.21539591 -0.15710598 0.33012977 0.47316394 -515.90939 0 764800 -515.90939 -515.90939 0.00031169565 0.012179486 0.0045858331 -0.015830232 -515.90939 0 764818 -515.90939 -515.90939 -3.9746336e-05 0.00028828451 0.0038796431 -0.0042871666 -515.90939 0 Loop time of 0.679574 on 1 procs for 353 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.908249622 -515.909387538 -515.909387538 Force two-norm initial, final = 0.458109 4.62182e-06 Force max component initial, final = 0.369801 3.38917e-06 Final line search alpha, max atom move = 1 3.38917e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53012 | 0.53012 | 0.53012 | 0.0 | 78.01 Neigh | 0.060874 | 0.060874 | 0.060874 | 0.0 | 8.96 Comm | 0.033168 | 0.033168 | 0.033168 | 0.0 | 4.88 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.06 Other | | 0.05492 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764818 -515.95577 -515.95577 -213.86754 201.12882 -329.29944 -513.432 -515.95577 0 764900 -515.95717 -515.95717 11.143416 1.9059056 19.782951 11.741393 -515.95717 0 765000 -515.95719 -515.95719 -2.9512398 -4.897987 -0.79535543 -3.160377 -515.95719 0 765100 -515.95719 -515.95719 -0.69353333 0.061959681 -1.7069046 -0.43565506 -515.95719 0 765200 -515.95719 -515.95719 0.023290953 -0.037374521 0.070235467 0.037011911 -515.95719 0 765300 -515.95719 -515.95719 0.00013114667 0.0007675053 -0.0011047583 0.00073069304 -515.95719 0 765400 -515.95719 -515.95719 4.8043914e-05 8.1717141e-05 7.3570469e-05 -1.1155868e-05 -515.95719 0 765500 -515.95719 -515.95719 2.8244427e-06 9.7350041e-06 6.3247688e-06 -7.5864449e-06 -515.95719 0 765600 -515.95719 -515.95719 -2.7588093e-08 -6.4080718e-08 -3.7761417e-07 3.5893061e-07 -515.95719 0 765605 -515.95719 -515.95719 -1.392837e-08 1.000739e-08 -2.3359538e-08 -2.8432962e-08 -515.95719 0 Loop time of 1.20628 on 1 procs for 787 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.955774526 -515.957186515 -515.957186515 Force two-norm initial, final = 0.539492 5.82773e-11 Force max component initial, final = 0.405823 2.24743e-11 Final line search alpha, max atom move = 1 2.24743e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0044 | 1.0044 | 1.0044 | 0.0 | 83.27 Neigh | 0.078837 | 0.078837 | 0.078837 | 0.0 | 6.54 Comm | 0.026925 | 0.026925 | 0.026925 | 0.0 | 2.23 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.07 Other | | 0.09508 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765605 -516.00623 -516.00623 -169.11214 336.3689 -378.50365 -465.20169 -516.00623 0 765700 -516.00756 -516.00756 -2.2361982 8.6957892 -9.4592908 -5.9450931 -516.00756 0 765800 -516.00757 -516.00757 2.768054 1.9104094 4.0709456 2.3228071 -516.00757 0 765900 -516.00757 -516.00757 -0.058529777 -0.087962857 0.029868354 -0.11749483 -516.00757 0 765946 -516.00757 -516.00757 -0.0012724233 -0.0079057952 -0.0024308801 0.0065194055 -516.00757 0 Loop time of 0.771617 on 1 procs for 341 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.006231111 -516.007566276 -516.007566276 Force two-norm initial, final = 0.572111 1.44346e-05 Force max component initial, final = 0.367642 6.24592e-06 Final line search alpha, max atom move = 1 6.24592e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59372 | 0.59372 | 0.59372 | 0.0 | 76.95 Neigh | 0.082202 | 0.082202 | 0.082202 | 0.0 | 10.65 Comm | 0.034443 | 0.034443 | 0.034443 | 0.0 | 4.46 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.05 Other | | 0.06082 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765946 -516.05083 -516.05083 -95.755617 445.21213 -413.76104 -318.71795 -516.05083 0 766000 -516.05168 -516.05168 15.724061 14.232272 34.014469 -1.0745584 -516.05168 0 766100 -516.0517 -516.0517 1.4318026 2.3314351 4.1350624 -2.1710896 -516.0517 0 766200 -516.0517 -516.0517 -0.54018882 -0.4622058 -0.160031 -0.99832966 -516.0517 0 766300 -516.0517 -516.0517 -0.21168339 -0.17897386 -0.21142046 -0.24465587 -516.0517 0 766400 -516.0517 -516.0517 -0.0061955361 -0.010044984 -0.0065608406 -0.0019807835 -516.0517 0 766448 -516.0517 -516.0517 -3.4347064e-06 -1.7305084e-05 6.8133626e-05 -6.1132662e-05 -516.0517 0 Loop time of 0.699567 on 1 procs for 502 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.050826398 -516.051696 -516.051696 Force two-norm initial, final = 0.561993 7.94266e-08 Force max component initial, final = 0.351797 5.38432e-08 Final line search alpha, max atom move = 1 5.38432e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59248 | 0.59248 | 0.59248 | 0.0 | 84.69 Neigh | 0.021969 | 0.021969 | 0.021969 | 0.0 | 3.14 Comm | 0.014983 | 0.014983 | 0.014983 | 0.0 | 2.14 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.07 Other | | 0.06953 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766448 -516.07872 -516.07872 -74.783814 468.3733 -446.37734 -246.3474 -516.07872 0 766500 -516.07915 -516.07915 -8.2454915 -25.964528 -7.7184536 8.946507 -516.07915 0 766600 -516.07916 -516.07916 -0.10318408 -0.13419975 -0.110633 -0.064719501 -516.07916 0 766700 -516.07916 -516.07916 0.0012668782 -0.033271191 0.034145383 0.0029264429 -516.07916 0 766800 -516.07916 -516.07916 -0.014152263 0.01385587 -0.037159379 -0.01915328 -516.07916 0 766900 -516.07916 -516.07916 0.0012500539 0.00124073 0.0014160622 0.0010933694 -516.07916 0 767000 -516.07916 -516.07916 -1.6834274e-06 -1.8181792e-06 2.6616284e-06 -5.8937314e-06 -516.07916 0 767062 -516.07916 -516.07916 4.8137109e-08 -8.697311e-07 7.9622563e-07 2.179168e-07 -516.07916 0 Loop time of 0.95917 on 1 procs for 614 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.078715123 -516.079156443 -516.079156443 Force two-norm initial, final = 0.554975 1.06892e-09 Force max component initial, final = 0.37007 6.86977e-10 Final line search alpha, max atom move = 1 6.86977e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78207 | 0.78207 | 0.78207 | 0.0 | 81.54 Neigh | 0.018444 | 0.018444 | 0.018444 | 0.0 | 1.92 Comm | 0.018754 | 0.018754 | 0.018754 | 0.0 | 1.96 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.07 Other | | 0.1391 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 767062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767062 -516.08046 -516.08046 3.2825808 465.1053 -445.67323 -9.5843276 -516.08046 0 767100 -516.08054 -516.08054 -0.029881363 -0.053998273 0.11162572 -0.14727154 -516.08054 0 767200 -516.08054 -516.08054 -0.00093025445 0.0056470876 0.0055501944 -0.013988045 -516.08054 0 767300 -516.08054 -516.08054 -8.9371784e-06 0.00013444502 -0.00028888932 0.00012763276 -516.08054 0 767400 -516.08054 -516.08054 8.9559875e-05 8.25734e-05 0.00015193285 3.4173372e-05 -516.08054 0 767417 -516.08054 -516.08054 4.7549253e-06 5.0745777e-06 4.3627182e-06 4.8274801e-06 -516.08054 0 Loop time of 0.540249 on 1 procs for 355 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.080457318 -516.080540198 -516.080540198 Force two-norm initial, final = 0.508995 1.82024e-08 Force max component initial, final = 0.367465 4.00833e-09 Final line search alpha, max atom move = 1 4.00833e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4925 | 0.4925 | 0.4925 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011325 | 0.011325 | 0.011325 | 0.0 | 2.10 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.07 Other | | 0.03595 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 767417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767417 -516.04726 -516.04726 51.678164 381.35577 -426.97274 200.65146 -516.04726 0 767500 -516.04773 -516.04773 -3.4595059 -1.884197 -14.400669 5.906348 -516.04773 0 767600 -516.04773 -516.04773 1.4586132 2.1578824 2.081757 0.13620015 -516.04773 0 767641 -516.04773 -516.04773 0.0079364332 0.0089398911 0.011629787 0.003239622 -516.04773 0 Loop time of 0.253549 on 1 procs for 224 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 = -516.047262523 -516.047732197 -516.047732197 Force two-norm initial, final = 0.491948 1.36851e-05 Force max component initial, final = 0.337338 9.19064e-06 Final line search alpha, max atom move = 1 9.19064e-06 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.211 | 0.211 | 0.211 | 0.0 | 83.22 Neigh | 0.011595 | 0.011595 | 0.011595 | 0.0 | 4.57 Comm | 0.00773 | 0.00773 | 0.00773 | 0.0 | 3.05 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.10 Other | | 0.02293 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 767641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767641 -515.97567 -515.97567 234.00437 331.34746 -358.44242 729.10806 -515.97567 0 767700 -515.97819 -515.97819 -10.782121 -9.3246198 -21.917009 -1.1047354 -515.97819 0 767800 -515.97824 -515.97824 0.71429652 -1.6250465 1.2475992 2.5203369 -515.97824 0 767900 -515.97824 -515.97824 -0.72094435 -1.6122328 -1.7232925 1.1726923 -515.97824 0 768000 -515.97824 -515.97824 1.0429179 -0.19573151 1.0345359 2.2899494 -515.97824 0 768099 -515.97824 -515.97824 0.00031994234 0.00024408158 0.0075163789 -0.0068006334 -515.97824 0 Loop time of 0.714094 on 1 procs for 458 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.975668263 -515.978237335 -515.978237335 Force two-norm initial, final = 0.738656 1.07543e-05 Force max component initial, final = 0.576071 5.94075e-06 Final line search alpha, max atom move = 1 5.94075e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56212 | 0.56212 | 0.56212 | 0.0 | 78.72 Neigh | 0.054558 | 0.054558 | 0.054558 | 0.0 | 7.64 Comm | 0.015713 | 0.015713 | 0.015713 | 0.0 | 2.20 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.07 Other | | 0.08113 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 768099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768099 -515.87067 -515.87067 427.88785 262.74419 -259.95496 1280.8743 -515.87067 0 768100 -515.87095 -515.87095 -373.43133 -358.95563 -494.5321 -266.80625 -515.87095 0 768200 -515.87697 -515.87697 -5.1029055 -3.9983984 -7.0879906 -4.2223275 -515.87697 0 768300 -515.87699 -515.87699 -0.3040669 -3.3031506 0.22459669 2.1663532 -515.87699 0 768400 -515.87699 -515.87699 -0.69156051 -0.22992562 -1.6969023 -0.1478536 -515.87699 0 768500 -515.87699 -515.87699 -0.042540835 0.036704618 0.036877955 -0.20120508 -515.87699 0 768551 -515.87699 -515.87699 0.035176178 0.075749847 0.0064699772 0.02330871 -515.87699 0 Loop time of 0.583469 on 1 procs for 452 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.8706723 -515.876994116 -515.876994116 Force two-norm initial, final = 1.12443 6.35313e-05 Force max component initial, final = 1.0122 5.98806e-05 Final line search alpha, max atom move = 1 5.98806e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46377 | 0.46377 | 0.46377 | 0.0 | 79.49 Neigh | 0.033534 | 0.033534 | 0.033534 | 0.0 | 5.75 Comm | 0.016064 | 0.016064 | 0.016064 | 0.0 | 2.75 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.09 Other | | 0.06945 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 768551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768551 -515.74468 -515.74468 583.31884 186.93173 -152.0212 1715.046 -515.74468 0 768600 -515.75444 -515.75444 -28.670296 -55.482832 3.312366 -33.840423 -515.75444 0 768700 -515.75468 -515.75468 9.7496964 -4.8536398 18.716583 15.386146 -515.75468 0 768800 -515.75468 -515.75468 0.090078897 0.15264765 -0.28982298 0.40741202 -515.75468 0 768900 -515.75468 -515.75468 -0.0016607899 -0.0017010011 0.00075326468 -0.0040346332 -515.75468 0 768912 -515.75468 -515.75468 0.00012786701 0.0035348125 -0.0056190574 0.0024678459 -515.75468 0 Loop time of 0.429311 on 1 procs for 361 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 = -515.744681391 -515.754681107 -515.754681107 Force two-norm initial, final = 1.45652 6.52488e-06 Force max component initial, final = 1.35572 4.44378e-06 Final line search alpha, max atom move = 1 4.44378e-06 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33997 | 0.33997 | 0.33997 | 0.0 | 79.19 Neigh | 0.038022 | 0.038022 | 0.038022 | 0.0 | 8.86 Comm | 0.013962 | 0.013962 | 0.013962 | 0.0 | 3.25 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.09 Other | | 0.03686 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768912 -515.61091 -515.61091 673.48491 130.77925 -63.283247 1952.9587 -515.61091 0 769000 -515.62319 -515.62319 -6.9118424 -10.539803 -4.431448 -5.7642765 -515.62319 0 769100 -515.62323 -515.62323 0.54243071 0.61837099 0.29001315 0.71890799 -515.62323 0 769200 -515.62323 -515.62323 0.44220067 0.80052783 0.16248018 0.36359399 -515.62323 0 769300 -515.62323 -515.62323 0.12620994 0.093057214 0.18340412 0.10216849 -515.62323 0 769400 -515.62323 -515.62323 0.0044227532 0.0060645316 0.013384815 -0.0061810868 -515.62323 0 769442 -515.62323 -515.62323 3.3625117e-05 2.3759953e-05 -3.7335908e-05 0.00011445131 -515.62323 0 Loop time of 0.84576 on 1 procs for 530 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.610905022 -515.623233261 -515.623233261 Force two-norm initial, final = 1.64531 2.35491e-07 Force max component initial, final = 1.5444 9.04985e-08 Final line search alpha, max atom move = 1 9.04985e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67829 | 0.67829 | 0.67829 | 0.0 | 80.20 Neigh | 0.043252 | 0.043252 | 0.043252 | 0.0 | 5.11 Comm | 0.030755 | 0.030755 | 0.030755 | 0.0 | 3.64 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.07 Other | | 0.09278 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 99 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769442 -515.47969 -515.47969 659.39896 -6.187311 -41.658934 2026.0431 -515.47969 0 769500 -515.49218 -515.49218 29.037039 25.902346 35.557055 25.651716 -515.49218 0 769600 -515.49242 -515.49242 6.1930993 5.2756656 19.44531 -6.1416773 -515.49242 0 769700 -515.49242 -515.49242 -0.0083202614 0.055459684 0.10324594 -0.18366641 -515.49242 0 769800 -515.49242 -515.49242 -0.0014814796 -0.0073508703 0.002748374 0.00015805738 -515.49242 0 769814 -515.49242 -515.49242 0.00047894446 0.0012956972 -0.00017369643 0.00031483262 -515.49242 0 Loop time of 0.456903 on 1 procs for 372 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.479688382 -515.492418275 -515.492418275 Force two-norm initial, final = 1.69921 1.66004e-05 Force max component initial, final = 1.60296 3.1184e-06 Final line search alpha, max atom move = 1 3.1184e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35895 | 0.35895 | 0.35895 | 0.0 | 78.56 Neigh | 0.042938 | 0.042938 | 0.042938 | 0.0 | 9.40 Comm | 0.015082 | 0.015082 | 0.015082 | 0.0 | 3.30 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.09 Other | | 0.03941 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 769814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769814 -515.35685 -515.35685 661.07479 -37.371111 13.873046 2006.7224 -515.35685 0 769900 -515.36885 -515.36885 5.9908956 8.8221211 8.2547754 0.89579017 -515.36885 0 770000 -515.36897 -515.36897 0.4187869 0.61045885 0.50335949 0.14254237 -515.36897 0 770100 -515.36897 -515.36897 0.58222324 0.8544139 0.50447076 0.38778505 -515.36897 0 770200 -515.36897 -515.36897 0.018520527 0.14006425 -0.11480682 0.030304152 -515.36897 0 770300 -515.36897 -515.36897 0.0096554605 0.020773902 -0.002592452 0.010784932 -515.36897 0 770400 -515.36897 -515.36897 3.2398532e-05 3.0787706e-05 5.0100083e-05 1.6307808e-05 -515.36897 0 770500 -515.36897 -515.36897 1.9154884e-05 1.0071288e-05 2.9001951e-05 1.8391412e-05 -515.36897 0 770600 -515.36897 -515.36897 2.721182e-09 9.0352194e-08 -1.0961211e-08 -7.1227436e-08 -515.36897 0 770651 -515.36897 -515.36897 1.1760524e-09 6.4074721e-10 1.8208797e-09 1.0665302e-09 -515.36897 0 Loop time of 0.926988 on 1 procs for 837 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.356846505 -515.368970203 -515.368970203 Force two-norm initial, final = 1.68009 2.6454e-12 Force max component initial, final = 1.58842 1.44195e-12 Final line search alpha, max atom move = 1 1.44195e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76607 | 0.76607 | 0.76607 | 0.0 | 82.64 Neigh | 0.040148 | 0.040148 | 0.040148 | 0.0 | 4.33 Comm | 0.026833 | 0.026833 | 0.026833 | 0.0 | 2.89 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.09 Other | | 0.0929 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 91 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770651 -515.24577 -515.24577 574.58768 -143.67478 13.170521 1854.2673 -515.24577 0 770700 -515.25555 -515.25555 -14.2245 -24.241916 -3.6603291 -14.771256 -515.25555 0 770800 -515.256 -515.256 -14.393424 -37.412066 -14.294508 8.5263014 -515.256 0 770900 -515.25601 -515.25601 0.021480699 0.5459863 -2.1126027 1.6310585 -515.25601 0 771000 -515.25601 -515.25601 0.041948584 0.0046994298 0.071710528 0.049435795 -515.25601 0 771100 -515.25601 -515.25601 0.0006642267 -0.00037919962 0.001156394 0.0012154857 -515.25601 0 771179 -515.25601 -515.25601 -0.0011047409 0.00069125409 -0.003521452 -0.00048402481 -515.25601 0 Loop time of 0.771008 on 1 procs for 528 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.245774047 -515.256008195 -515.256008195 Force two-norm initial, final = 1.55465 2.87489e-06 Force max component initial, final = 1.46845 2.78984e-06 Final line search alpha, max atom move = 1 2.78984e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57866 | 0.57866 | 0.57866 | 0.0 | 75.05 Neigh | 0.1069 | 0.1069 | 0.1069 | 0.0 | 13.86 Comm | 0.019535 | 0.019535 | 0.019535 | 0.0 | 2.53 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.08 Other | | 0.0652 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771179 -515.2707 -515.2707 -32.25947 -0.84663017 86.04557 -181.97735 -515.2707 0 771200 -515.2708 -515.2708 -16.212346 17.228806 -34.171249 -31.694595 -515.2708 0 771300 -515.27082 -515.27082 1.570435 1.9022685 4.4029054 -1.593869 -515.27082 0 771400 -515.27082 -515.27082 0.42845751 0.37056579 0.9385694 -0.023762667 -515.27082 0 771500 -515.27082 -515.27082 0.048823442 0.023311828 0.089403208 0.033755288 -515.27082 0 771600 -515.27082 -515.27082 0.052766877 0.07169288 0.10651645 -0.019908693 -515.27082 0 771609 -515.27082 -515.27082 -0.00051334283 0.0016012241 -0.002681162 -0.00046009066 -515.27082 0 Loop time of 0.842459 on 1 procs for 430 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.270703208 -515.270819751 -515.270819751 Force two-norm initial, final = 0.167196 8.02761e-06 Force max component initial, final = 0.144177 2.1241e-06 Final line search alpha, max atom move = 1 2.1241e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74513 | 0.74513 | 0.74513 | 0.0 | 88.45 Neigh | 0.030652 | 0.030652 | 0.030652 | 0.0 | 3.64 Comm | 0.013408 | 0.013408 | 0.013408 | 0.0 | 1.59 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.06 Other | | 0.05268 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 771609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771609 -515.1631 -515.1631 528.57259 -136.57255 54.345342 1667.945 -515.1631 0 771700 -515.1713 -515.1713 -79.561052 -117.83754 -67.183237 -53.662384 -515.1713 0 771800 -515.17137 -515.17137 -4.7945781 -12.173934 0.83984017 -3.0496401 -515.17137 0 771900 -515.17138 -515.17138 -0.23395445 -1.4328381 1.5562534 -0.8252786 -515.17138 0 772000 -515.17138 -515.17138 0.4948636 0.73796445 0.047695941 0.69893039 -515.17138 0 772100 -515.17138 -515.17138 0.0012570836 -0.0032495594 0.0058827022 0.0011381079 -515.17138 0 772200 -515.17138 -515.17138 2.6706517e-05 4.0009697e-05 3.1042217e-05 9.0676358e-06 -515.17138 0 772219 -515.17138 -515.17138 -1.42285e-05 -1.6069342e-05 -1.1870215e-05 -1.4745944e-05 -515.17138 0 Loop time of 0.607344 on 1 procs for 610 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 = -515.163103415 -515.171377605 -515.171377605 Force two-norm initial, final = 1.39845 2.65693e-08 Force max component initial, final = 1.32144 1.27378e-08 Final line search alpha, max atom move = 1 1.27378e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4979 | 0.4979 | 0.4979 | 0.0 | 81.98 Neigh | 0.042348 | 0.042348 | 0.042348 | 0.0 | 6.97 Comm | 0.018175 | 0.018175 | 0.018175 | 0.0 | 2.99 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.09 Other | | 0.04825 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 772219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772219 -515.07947 -515.07947 444.07026 -119.82941 9.5556253 1442.4846 -515.07947 0 772300 -515.08555 -515.08555 26.65033 -31.015336 81.456888 29.509439 -515.08555 0 772400 -515.08563 -515.08563 0.00050975753 -1.4167092 2.0002443 -0.58200577 -515.08563 0 772500 -515.08564 -515.08564 -0.41132428 -0.57295491 0.13208576 -0.79310368 -515.08564 0 772600 -515.08564 -515.08564 0.0033143721 0.0038125651 0.03782939 -0.031698839 -515.08564 0 772700 -515.08564 -515.08564 0.0012257743 -0.011206944 0.0031556411 0.011728626 -515.08564 0 772729 -515.08564 -515.08564 -0.00036813166 -0.0008573219 -0.00027000282 2.2929724e-05 -515.08564 0 Loop time of 1.0432 on 1 procs for 510 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.079468326 -515.085635986 -515.085635986 Force two-norm initial, final = 1.20825 1.65525e-06 Force max component initial, final = 1.14329 6.79795e-07 Final line search alpha, max atom move = 1 6.79795e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86348 | 0.86348 | 0.86348 | 0.0 | 82.77 Neigh | 0.080277 | 0.080277 | 0.080277 | 0.0 | 7.70 Comm | 0.016783 | 0.016783 | 0.016783 | 0.0 | 1.61 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.05 Other | | 0.08199 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 99 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 : 772729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772729 -515.00972 -515.00972 387.84653 -79.461676 21.608174 1221.3931 -515.00972 0 772800 -515.01406 -515.01406 8.1989951 17.926535 21.935989 -15.265539 -515.01406 0 772900 -515.01416 -515.01416 -4.0473851 -12.755859 -6.5537074 7.1674113 -515.01416 0 773000 -515.01416 -515.01416 -2.1760183 -0.7491282 -3.1349011 -2.6440257 -515.01416 0 773100 -515.01416 -515.01416 2.5311615e-05 -0.01868744 0.014167649 0.0045957258 -515.01416 0 773200 -515.01416 -515.01416 -3.8790386e-06 4.3959222e-05 -1.0875123e-05 -4.4721214e-05 -515.01416 0 773300 -515.01416 -515.01416 1.5889576e-07 1.4618411e-07 2.1109879e-07 1.1940438e-07 -515.01416 0 773396 -515.01416 -515.01416 2.0738413e-09 -1.334545e-09 7.9253692e-09 -3.6930037e-10 -515.01416 0 Loop time of 0.877816 on 1 procs for 667 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.009721653 -515.014164942 -515.014164942 Force two-norm initial, final = 1.02144 8.41903e-12 Force max component initial, final = 0.968398 6.28563e-12 Final line search alpha, max atom move = 1 6.28563e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70246 | 0.70246 | 0.70246 | 0.0 | 80.02 Neigh | 0.080567 | 0.080567 | 0.080567 | 0.0 | 9.18 Comm | 0.020996 | 0.020996 | 0.020996 | 0.0 | 2.39 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.08 Other | | 0.07297 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773396 -514.95444 -514.95444 333.11876 -25.160638 31.151476 993.36544 -514.95444 0 773400 -514.9558 -514.9558 -990.56938 -1440.1947 -1559.0881 27.574673 -514.9558 0 773500 -514.9574 -514.9574 19.645193 -29.25336 66.754486 21.434452 -514.9574 0 773600 -514.95741 -514.95741 -1.2478818 -1.3898502 -1.8247982 -0.52899691 -514.95741 0 773700 -514.95741 -514.95741 0.090680363 -0.038977099 0.14766421 0.16335398 -514.95741 0 773800 -514.95741 -514.95741 0.006356815 0.031450434 0.0012327518 -0.013612741 -514.95741 0 773900 -514.95741 -514.95741 -0.00097336224 -0.00066936293 -0.0011944619 -0.0010562619 -514.95741 0 773967 -514.95741 -514.95741 6.2180367e-05 0.00014997639 0.00028613794 -0.00024957322 -514.95741 0 Loop time of 0.739437 on 1 procs for 571 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.954439302 -514.957408655 -514.957408655 Force two-norm initial, final = 0.829317 3.26805e-07 Force max component initial, final = 0.787853 2.27e-07 Final line search alpha, max atom move = 1 2.27e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61709 | 0.61709 | 0.61709 | 0.0 | 83.45 Neigh | 0.040596 | 0.040596 | 0.040596 | 0.0 | 5.49 Comm | 0.017709 | 0.017709 | 0.017709 | 0.0 | 2.39 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.08 Other | | 0.06338 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 773967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773967 -514.91384 -514.91384 283.17995 42.803164 39.647099 767.08958 -514.91384 0 774000 -514.91551 -514.91551 10.211134 11.366399 8.7843305 10.482673 -514.91551 0 774100 -514.91563 -514.91563 -0.65724628 0.9960107 -6.0189845 3.051235 -514.91563 0 774200 -514.91563 -514.91563 -0.11257386 0.96377513 -1.8685971 0.56710041 -514.91563 0 774300 -514.91563 -514.91563 -0.37694668 0.19932887 -1.1991138 -0.13105507 -514.91563 0 774400 -514.91563 -514.91563 -0.075781354 -0.051422304 -0.11406294 -0.06185882 -514.91563 0 774500 -514.91563 -514.91563 -0.00038796198 -0.0077566512 0.0013161499 0.0052766153 -514.91563 0 774520 -514.91563 -514.91563 0.00051479728 0.00095195175 -0.00096359845 0.0015560385 -514.91563 0 Loop time of 0.805616 on 1 procs for 553 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.913838394 -514.915633406 -514.915633406 Force two-norm initial, final = 0.641369 3.1894e-06 Force max component initial, final = 0.608558 1.23447e-06 Final line search alpha, max atom move = 1 1.23447e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63232 | 0.63232 | 0.63232 | 0.0 | 78.49 Neigh | 0.050376 | 0.050376 | 0.050376 | 0.0 | 6.25 Comm | 0.041768 | 0.041768 | 0.041768 | 0.0 | 5.18 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.07 Other | | 0.08047 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 774520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774520 -514.88819 -514.88819 235.27162 113.5378 48.009207 544.26785 -514.88819 0 774600 -514.88909 -514.88909 7.1059739 8.3238512 -7.0944816 20.088552 -514.88909 0 774700 -514.8891 -514.8891 -0.096455934 0.16256586 -0.59141852 0.13948486 -514.8891 0 774800 -514.8891 -514.8891 0.64818776 0.66247498 0.32120663 0.96088166 -514.8891 0 774900 -514.8891 -514.8891 0.73325384 0.66841511 2.0885552 -0.55720874 -514.8891 0 775000 -514.8891 -514.8891 0.024872884 0.01167526 0.014602471 0.048340919 -514.8891 0 775100 -514.8891 -514.8891 0.00056052912 0.0048272683 -0.0010401721 -0.0021055088 -514.8891 0 775115 -514.8891 -514.8891 -0.0028575339 -0.0032708551 -0.0032913984 -0.0020103482 -514.8891 0 Loop time of 0.96381 on 1 procs for 595 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.888187174 -514.88910003 -514.88910003 Force two-norm initial, final = 0.464086 4.13122e-06 Force max component initial, final = 0.431886 2.61226e-06 Final line search alpha, max atom move = 1 2.61226e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78963 | 0.78963 | 0.78963 | 0.0 | 81.93 Neigh | 0.058296 | 0.058296 | 0.058296 | 0.0 | 6.05 Comm | 0.033065 | 0.033065 | 0.033065 | 0.0 | 3.43 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.06 Other | | 0.08213 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 775115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775115 -514.87564 -514.87564 104.25478 -10.440258 55.875848 267.32875 -514.87564 0 775200 -514.87587 -514.87587 2.8499292 6.4404782 0.56403966 1.5452698 -514.87587 0 775300 -514.87587 -514.87587 0.0072177483 -0.046854512 0.035439368 0.033068388 -514.87587 0 775400 -514.87587 -514.87587 0.0027069279 -0.001072365 -0.0023956414 0.01158879 -514.87587 0 775475 -514.87587 -514.87587 -5.2643688e-06 -7.6292609e-06 -4.2035902e-06 -3.9602552e-06 -514.87587 0 Loop time of 0.517916 on 1 procs for 360 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.875644264 -514.875870375 -514.875870375 Force two-norm initial, final = 0.227437 5.02423e-08 Force max component initial, final = 0.21217 1.28931e-08 Final line search alpha, max atom move = 1 1.28931e-08 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42779 | 0.42779 | 0.42779 | 0.0 | 82.60 Neigh | 0.021948 | 0.021948 | 0.021948 | 0.0 | 4.24 Comm | 0.018108 | 0.018108 | 0.018108 | 0.0 | 3.50 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.07 Other | | 0.04967 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 775475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775475 -514.87457 -514.87457 14.643662 10.708492 5.0866261 28.135867 -514.87457 0 775500 -514.87457 -514.87457 -0.084530419 1.2065634 -0.6102367 -0.84991791 -514.87457 0 775600 -514.87457 -514.87457 -0.039613277 0.12700072 -0.1424343 -0.10340625 -514.87457 0 775700 -514.87457 -514.87457 -0.0012183397 -0.00087982051 -0.0017679841 -0.0010072145 -514.87457 0 775800 -514.87457 -514.87457 -1.5176656e-05 1.3811365e-05 -4.6788217e-05 -1.2553116e-05 -514.87457 0 775900 -514.87457 -514.87457 4.9815399e-08 2.438862e-07 8.4801927e-07 -9.4245928e-07 -514.87457 0 775984 -514.87457 -514.87457 1.7800539e-08 7.8750934e-08 -4.6370194e-08 2.1020877e-08 -514.87457 0 Loop time of 0.517081 on 1 procs for 509 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.874569531 -514.874572137 -514.874572137 Force two-norm initial, final = 0.0253062 7.65934e-11 Force max component initial, final = 0.0223324 6.25078e-11 Final line search alpha, max atom move = 1 6.25078e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46097 | 0.46097 | 0.46097 | 0.0 | 89.15 Neigh | 0.0031979 | 0.0031979 | 0.0031979 | 0.0 | 0.62 Comm | 0.012582 | 0.012582 | 0.012582 | 0.0 | 2.43 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.09 Other | | 0.03977 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 775984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775984 -514.88508 -514.88508 -92.219054 19.686911 -77.399177 -218.9449 -514.88508 0 776000 -514.88521 -514.88521 -6.1871751 -9.0099857 -4.1241076 -5.4274319 -514.88521 0 776100 -514.88524 -514.88524 -1.9772204 -2.4292341 0.27686751 -3.7792947 -514.88524 0 776200 -514.88524 -514.88524 -0.83161895 -0.51779228 -1.432424 -0.54464059 -514.88524 0 776300 -514.88524 -514.88524 -0.32875419 -0.26766073 -0.07589772 -0.64270413 -514.88524 0 776400 -514.88524 -514.88524 -0.023599956 -0.015663147 0.031558093 -0.086694814 -514.88524 0 776433 -514.88524 -514.88524 0.0033332016 0.0020147073 0.0043117811 0.0036731163 -514.88524 0 Loop time of 0.448762 on 1 procs for 449 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 = -514.885082099 -514.885238206 -514.885238206 Force two-norm initial, final = 0.193184 5.8791e-06 Force max component initial, final = 0.173786 3.42229e-06 Final line search alpha, max atom move = 1 3.42229e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38162 | 0.38162 | 0.38162 | 0.0 | 85.04 Neigh | 0.01371 | 0.01371 | 0.01371 | 0.0 | 3.06 Comm | 0.01252 | 0.01252 | 0.01252 | 0.0 | 2.79 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.10 Other | | 0.04036 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 776433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776433 -514.90797 -514.90797 -196.9674 -59.981276 -69.898163 -461.02276 -514.90797 0 776500 -514.90866 -514.90866 0.59118713 23.002842 -13.773958 -7.455323 -514.90866 0 776600 -514.90867 -514.90867 0.59330384 1.8375412 0.4166341 -0.47426373 -514.90867 0 776700 -514.90867 -514.90867 0.45334145 -0.51240217 1.4302221 0.44220444 -514.90867 0 776800 -514.90867 -514.90867 0.20769384 1.5099579 -0.078030343 -0.80884601 -514.90867 0 776881 -514.90867 -514.90867 -0.13056422 -0.068720434 -0.20703446 -0.11593777 -514.90867 0 Loop time of 0.430874 on 1 procs for 448 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 = -514.907970187 -514.9086736 -514.9086736 Force two-norm initial, final = 0.391282 0.000197491 Force max component initial, final = 0.365906 0.000164295 Final line search alpha, max atom move = 1 0.000164295 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36646 | 0.36646 | 0.36646 | 0.0 | 85.05 Neigh | 0.01714 | 0.01714 | 0.01714 | 0.0 | 3.98 Comm | 0.012108 | 0.012108 | 0.012108 | 0.0 | 2.81 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.10 Other | | 0.03466 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776881 -514.9458 -514.9458 -260.94398 -48.204396 -61.8384 -672.78916 -514.9458 0 776900 -514.94713 -514.94713 65.061482 93.20332 32.390961 69.590166 -514.94713 0 777000 -514.94732 -514.94732 -7.2474212 -9.8377653 -0.66168618 -11.242812 -514.94732 0 777100 -514.94733 -514.94733 -2.3664239 4.118342 -7.26413 -3.9534837 -514.94733 0 777200 -514.94733 -514.94733 -0.38440796 -0.15442075 0.56855119 -1.5673543 -514.94733 0 777300 -514.94733 -514.94733 0.10915164 0.11583451 0.10312638 0.10849402 -514.94733 0 777400 -514.94733 -514.94733 0.0088263451 -0.016103549 0.032833051 0.0097495333 -514.94733 0 777500 -514.94733 -514.94733 5.6290326e-05 -9.3582795e-06 0.00024542228 -6.7193022e-05 -514.94733 0 777519 -514.94733 -514.94733 -4.5810842e-05 -0.00017637985 -0.00045486292 0.00049381025 -514.94733 0 Loop time of 0.785047 on 1 procs for 638 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.945803614 -514.947326068 -514.947326068 Force two-norm initial, final = 0.564781 5.64879e-07 Force max component initial, final = 0.533894 3.91857e-07 Final line search alpha, max atom move = 1 3.91857e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68314 | 0.68314 | 0.68314 | 0.0 | 87.02 Neigh | 0.028114 | 0.028114 | 0.028114 | 0.0 | 3.58 Comm | 0.018583 | 0.018583 | 0.018583 | 0.0 | 2.37 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.08 Other | | 0.05441 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777519 -514.99858 -514.99858 -297.88275 19.981394 -53.205927 -860.42371 -514.99858 0 777600 -515.00107 -515.00107 -12.27513 -69.681151 43.186898 -10.331138 -515.00107 0 777700 -515.00111 -515.00111 -3.8350759 -2.1326313 -6.4714709 -2.9011256 -515.00111 0 777800 -515.00111 -515.00111 -0.56908208 0.10166019 -2.646324 0.83741753 -515.00111 0 777900 -515.00111 -515.00111 0.037737258 0.0075256679 0.06489113 0.040794975 -515.00111 0 777924 -515.00111 -515.00111 0.00049757751 0.059178909 -0.051405256 -0.0062809203 -515.00111 0 Loop time of 0.744911 on 1 procs for 405 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.998576024 -515.001113844 -515.001113844 Force two-norm initial, final = 0.719871 6.27938e-05 Force max component initial, final = 0.682639 4.69374e-05 Final line search alpha, max atom move = 1 4.69374e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59747 | 0.59747 | 0.59747 | 0.0 | 80.21 Neigh | 0.070483 | 0.070483 | 0.070483 | 0.0 | 9.46 Comm | 0.029763 | 0.029763 | 0.029763 | 0.0 | 4.00 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.06 Other | | 0.0467 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 777924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777924 -515.06599 -515.06599 -337.52935 74.427428 -44.315059 -1042.7004 -515.06599 0 778000 -515.06969 -515.06969 11.574938 14.597685 10.126144 10.000984 -515.06969 0 778100 -515.06979 -515.06979 0.60723382 -0.45590225 6.9737726 -4.6961689 -515.06979 0 778200 -515.06979 -515.06979 0.013395335 -0.038822412 0.012673993 0.066334423 -515.06979 0 778300 -515.06979 -515.06979 0.00010372763 -0.00065249832 0.00087810361 8.557759e-05 -515.06979 0 778397 -515.06979 -515.06979 1.4525835e-06 2.0348834e-06 2.3169894e-06 5.877815e-09 -515.06979 0 Loop time of 1.06251 on 1 procs for 473 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.065990361 -515.069793925 -515.069793925 Force two-norm initial, final = 0.873985 2.45106e-09 Force max component initial, final = 0.827033 1.83724e-09 Final line search alpha, max atom move = 1 1.83724e-09 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94251 | 0.94251 | 0.94251 | 0.0 | 88.71 Neigh | 0.060988 | 0.060988 | 0.060988 | 0.0 | 5.74 Comm | 0.015663 | 0.015663 | 0.015663 | 0.0 | 1.47 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.05 Other | | 0.04277 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 778397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778397 -515.14769 -515.14769 -391.08129 108.65525 -33.586917 -1248.3122 -515.14769 0 778400 -515.14879 -515.14879 231.51081 -890.14269 -191.08795 1775.7631 -515.14879 0 778500 -515.15296 -515.15296 -8.491751 -24.264086 -1.9946679 0.7835005 -515.15296 0 778600 -515.15298 -515.15298 -0.62922297 -0.15448555 0.0072574549 -1.7404408 -515.15298 0 778700 -515.15298 -515.15298 0.58483537 1.1168214 1.91101 -1.2733253 -515.15298 0 778800 -515.15298 -515.15298 -0.12926707 -0.15020946 0.0032308613 -0.24082262 -515.15298 0 778900 -515.15298 -515.15298 -0.062370095 -0.062714623 -0.028572929 -0.095822733 -515.15298 0 779000 -515.15298 -515.15298 -0.036999839 -0.038961118 -0.051933323 -0.020105074 -515.15298 0 779100 -515.15298 -515.15298 -0.0022296892 0.019916708 0.010090522 -0.036696298 -515.15298 0 779200 -515.15298 -515.15298 -2.5488551e-06 -6.2007885e-06 -7.7029899e-06 6.257213e-06 -515.15298 0 779285 -515.15298 -515.15298 -1.5662936e-08 -5.9017267e-08 4.6892066e-09 7.3392521e-09 -515.15298 0 Loop time of 1.1996 on 1 procs for 888 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.147689716 -515.152983521 -515.152983521 Force two-norm initial, final = 1.04561 6.22014e-11 Force max component initial, final = 0.989815 4.6776e-11 Final line search alpha, max atom move = 1 4.6776e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91921 | 0.91921 | 0.91921 | 0.0 | 76.63 Neigh | 0.14638 | 0.14638 | 0.14638 | 0.0 | 12.20 Comm | 0.025693 | 0.025693 | 0.025693 | 0.0 | 2.14 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.07 Other | | 0.1072 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779285 -515.2428 -515.2428 -482.81258 109.30777 -51.802806 -1505.9427 -515.2428 0 779300 -515.24893 -515.24893 -56.420334 -106.89763 -89.553487 27.190117 -515.24893 0 779400 -515.25006 -515.25006 -6.5157251 -14.876372 17.984866 -22.65567 -515.25006 0 779500 -515.25009 -515.25009 1.4356377 0.71548587 -0.20476332 3.7961907 -515.25009 0 779600 -515.25009 -515.25009 -0.88532527 -4.4339851 2.9181632 -1.1401539 -515.25009 0 779700 -515.25009 -515.25009 0.13946218 0.15673924 0.16342341 0.098223902 -515.25009 0 779750 -515.25009 -515.25009 0.008457976 0.019575456 -0.021960113 0.027758585 -515.25009 0 Loop time of 0.510744 on 1 procs for 465 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.242801847 -515.250089304 -515.250089304 Force two-norm initial, final = 1.25585 3.46046e-05 Force max component initial, final = 1.19368 2.20043e-05 Final line search alpha, max atom move = 1 2.20043e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40241 | 0.40241 | 0.40241 | 0.0 | 78.79 Neigh | 0.052223 | 0.052223 | 0.052223 | 0.0 | 10.22 Comm | 0.01594 | 0.01594 | 0.01594 | 0.0 | 3.12 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.09 Other | | 0.03961 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 116 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779750 -515.35071 -515.35071 -562.10922 96.164375 -57.857387 -1724.6347 -515.35071 0 779800 -515.35987 -515.35987 18.285542 16.042592 57.221644 -18.40761 -515.35987 0 779900 -515.3601 -515.3601 -1.2822276 -0.39434804 -0.89020286 -2.562132 -515.3601 0 780000 -515.36011 -515.36011 0.7364792 1.2846845 1.1020056 -0.17725247 -515.36011 0 780100 -515.36011 -515.36011 0.39620835 -0.034665743 0.34535386 0.87793693 -515.36011 0 780200 -515.36011 -515.36011 -0.037404987 -0.031968029 0.019367013 -0.099613946 -515.36011 0 780261 -515.36011 -515.36011 0.025701426 0.032382141 0.03398763 0.010734509 -515.36011 0 Loop time of 1.14777 on 1 procs for 511 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.350708222 -515.360106514 -515.360106514 Force two-norm initial, final = 1.43386 5.11424e-05 Force max component initial, final = 1.36649 2.69188e-05 Final line search alpha, max atom move = 1 2.69188e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87026 | 0.87026 | 0.87026 | 0.0 | 75.82 Neigh | 0.099485 | 0.099485 | 0.099485 | 0.0 | 8.67 Comm | 0.073765 | 0.073765 | 0.073765 | 0.0 | 6.43 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.05 Other | | 0.1035 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 780261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780261 -515.47121 -515.47121 -720.48242 -44.027323 -59.904953 -2057.515 -515.47121 0 780300 -515.48309 -515.48309 14.461911 163.24854 131.38281 -251.24562 -515.48309 0 780400 -515.48406 -515.48406 8.9439889 38.017149 13.636924 -24.822106 -515.48406 0 780500 -515.48411 -515.48411 -4.1785446 -15.430203 20.733159 -17.838589 -515.48411 0 780600 -515.48411 -515.48411 0.39055824 0.4263357 0.42682222 0.3185168 -515.48411 0 780700 -515.48411 -515.48411 0.091818639 0.1443713 0.093458499 0.037626124 -515.48411 0 780800 -515.48411 -515.48411 0.35115927 0.13329138 0.72421443 0.19597199 -515.48411 0 780900 -515.48411 -515.48411 0.038315682 0.026856597 0.03674167 0.051348779 -515.48411 0 781000 -515.48411 -515.48411 0.00012653843 -0.0039311078 -0.0029148073 0.0072255304 -515.48411 0 781100 -515.48411 -515.48411 -5.9692619e-08 -6.7732096e-07 -7.6211328e-07 1.2603564e-06 -515.48411 0 781200 -515.48411 -515.48411 -1.4565072e-08 1.9081405e-08 -6.0797757e-08 -1.9788651e-09 -515.48411 0 781213 -515.48411 -515.48411 9.9101924e-09 5.5885332e-09 2.3136069e-08 1.0059751e-09 -515.48411 0 Loop time of 1.99912 on 1 procs for 952 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.471212467 -515.484111144 -515.484111144 Force two-norm initial, final = 1.69937 2.93764e-11 Force max component initial, final = 1.6295 1.83132e-11 Final line search alpha, max atom move = 1 1.83132e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6745 | 1.6745 | 1.6745 | 0.0 | 83.76 Neigh | 0.14959 | 0.14959 | 0.14959 | 0.0 | 7.48 Comm | 0.038283 | 0.038283 | 0.038283 | 0.0 | 1.92 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.05 Other | | 0.1355 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 157 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 : 781213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781213 -515.6068 -515.6068 -716.73662 -55.932169 -16.409834 -2077.8679 -515.6068 0 781300 -515.62004 -515.62004 0.8927752 -22.482214 24.234335 0.92620531 -515.62004 0 781400 -515.62019 -515.62019 2.6680889 3.1944695 2.0546562 2.7551411 -515.62019 0 781500 -515.62019 -515.62019 5.9691637 10.937603 3.1605562 3.8093314 -515.62019 0 781600 -515.62019 -515.62019 0.026678246 0.010888791 0.048395673 0.020750275 -515.62019 0 781700 -515.62019 -515.62019 0.0023785766 0.0037496786 -0.0023557703 0.0057418214 -515.62019 0 781800 -515.62019 -515.62019 0.00061982321 0.00054871895 0.0001725301 0.0011382206 -515.62019 0 781811 -515.62019 -515.62019 -0.0044895553 -0.0072894812 -0.00061512491 -0.0055640598 -515.62019 0 Loop time of 1.27625 on 1 procs for 598 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.606803196 -515.620187831 -515.620187831 Force two-norm initial, final = 1.71956 8.58352e-06 Force max component initial, final = 1.64466 5.76569e-06 Final line search alpha, max atom move = 1 5.76569e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0431 | 1.0431 | 1.0431 | 0.0 | 81.73 Neigh | 0.049813 | 0.049813 | 0.049813 | 0.0 | 3.90 Comm | 0.046759 | 0.046759 | 0.046759 | 0.0 | 3.66 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.05 Other | | 0.1358 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781811 -515.74656 -515.74656 -697.78452 -112.4343 29.668104 -2010.5874 -515.74656 0 781900 -515.75917 -515.75917 -3.4021801 -19.548662 -35.868903 45.211025 -515.75917 0 782000 -515.75934 -515.75934 -6.6069927 -6.2236947 -19.164073 5.5667893 -515.75934 0 782100 -515.75934 -515.75934 0.17543839 -0.48960167 0.65765805 0.35825879 -515.75934 0 782200 -515.75934 -515.75934 0.0042637623 0.034335728 -0.038754727 0.017210286 -515.75934 0 782300 -515.75934 -515.75934 6.3861115e-06 1.5885496e-05 -6.9467494e-06 1.0219588e-05 -515.75934 0 782400 -515.75934 -515.75934 2.8167114e-07 3.1711555e-07 2.3591802e-07 2.9197985e-07 -515.75934 0 782434 -515.75934 -515.75934 1.0795623e-07 4.056527e-07 -1.2302678e-07 4.1242766e-08 -515.75934 0 Loop time of 1.3968 on 1 procs for 623 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.746562778 -515.759344438 -515.759344438 Force two-norm initial, final = 1.66903 3.37442e-10 Force max component initial, final = 1.59054 3.20696e-10 Final line search alpha, max atom move = 1 3.20696e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1189 | 1.1189 | 1.1189 | 0.0 | 80.10 Neigh | 0.10505 | 0.10505 | 0.10505 | 0.0 | 7.52 Comm | 0.036251 | 0.036251 | 0.036251 | 0.0 | 2.60 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.05 Other | | 0.1358 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 79 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782434 -515.88088 -515.88088 -655.60908 -215.66428 79.950146 -1831.1131 -515.88088 0 782500 -515.89144 -515.89144 -15.366639 78.757883 -67.420046 -57.437755 -515.89144 0 782600 -515.89157 -515.89157 -13.327358 -18.765698 -26.764536 5.5481615 -515.89157 0 782700 -515.89157 -515.89157 1.1835724 1.5824384 0.52904563 1.4392332 -515.89157 0 782800 -515.89157 -515.89157 0.020230611 -0.004198718 0.040590127 0.024300424 -515.89157 0 782900 -515.89157 -515.89157 0.0012461388 0.0012510471 0.001297124 0.0011902453 -515.89157 0 782953 -515.89157 -515.89157 -1.990873e-06 1.5351223e-05 -2.0317685e-05 -1.0061569e-06 -515.89157 0 Loop time of 0.89111 on 1 procs for 519 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.880878256 -515.891570674 -515.891570674 Force two-norm initial, final = 1.53118 2.2034e-08 Force max component initial, final = 1.44783 1.60569e-08 Final line search alpha, max atom move = 1 1.60569e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73685 | 0.73685 | 0.73685 | 0.0 | 82.69 Neigh | 0.05666 | 0.05666 | 0.05666 | 0.0 | 6.36 Comm | 0.033015 | 0.033015 | 0.033015 | 0.0 | 3.70 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.07 Other | | 0.0638 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782953 -515.99597 -515.99597 -530.09311 -283.83984 184.8256 -1491.2651 -515.99597 0 783000 -516.00279 -516.00279 28.375156 19.172289 53.197776 12.755403 -516.00279 0 783100 -516.00307 -516.00307 6.3318026 6.6533557 4.5335773 7.8084748 -516.00307 0 783200 -516.00307 -516.00307 -0.41927357 -0.36094772 -0.38650124 -0.51037176 -516.00307 0 783300 -516.00307 -516.00307 -0.045060463 -0.065664608 -0.16827031 0.098753527 -516.00307 0 783400 -516.00307 -516.00307 -2.0046304e-05 -0.0019526863 0.00080888754 0.0010836598 -516.00307 0 783485 -516.00307 -516.00307 -0.00013732417 -0.00013629789 -0.00013439418 -0.00014128045 -516.00307 0 Loop time of 1.14917 on 1 procs for 532 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.995968844 -516.003073295 -516.003073295 Force two-norm initial, final = 1.26844 1.88981e-07 Force max component initial, final = 1.17859 1.11674e-07 Final line search alpha, max atom move = 1 1.11674e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0243 | 1.0243 | 1.0243 | 0.0 | 89.13 Neigh | 0.061626 | 0.061626 | 0.061626 | 0.0 | 5.36 Comm | 0.0167 | 0.0167 | 0.0167 | 0.0 | 1.45 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.05 Other | | 0.04593 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 783485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783485 -516.07793 -516.07793 -368.89837 -369.2847 292.77616 -1030.1866 -516.07793 0 783500 -516.08089 -516.08089 -135.4576 -105.65729 -123.65503 -177.06047 -516.08089 0 783600 -516.08131 -516.08131 9.8809687 6.6327893 17.540392 5.4697249 -516.08131 0 783700 -516.08132 -516.08132 0.83606865 -0.89238857 0.79546765 2.6051269 -516.08132 0 783800 -516.08133 -516.08133 -1.044217 0.52227654 -1.1538755 -2.501052 -516.08133 0 783900 -516.08133 -516.08133 0.021252892 0.0071220188 0.058647349 -0.0020106903 -516.08133 0 783988 -516.08133 -516.08133 -0.0025581281 -0.0012418747 -0.0029692913 -0.0034632185 -516.08133 0 Loop time of 1.15607 on 1 procs for 503 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.077934943 -516.081325334 -516.081325334 Force two-norm initial, final = 0.934709 3.82315e-06 Force max component initial, final = 0.813908 2.73645e-06 Final line search alpha, max atom move = 1 2.73645e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89946 | 0.89946 | 0.89946 | 0.0 | 77.80 Neigh | 0.072396 | 0.072396 | 0.072396 | 0.0 | 6.26 Comm | 0.032917 | 0.032917 | 0.032917 | 0.0 | 2.85 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.05 Other | | 0.1507 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 783988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783988 -516.11849 -516.11849 -186.26661 -446.99105 389.42627 -501.23505 -516.11849 0 784000 -516.11913 -516.11913 -37.023857 4.9728706 -33.471111 -82.573332 -516.11913 0 784100 -516.11933 -516.11933 -2.1772158 5.2519207 -15.244933 3.4613654 -516.11933 0 784200 -516.11933 -516.11933 -0.020170274 0.075708961 -0.29641851 0.16019873 -516.11933 0 784282 -516.11933 -516.11933 0.017786674 0.051905884 0.10984616 -0.10839202 -516.11933 0 Loop time of 0.720993 on 1 procs for 294 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.118486038 -516.119328369 -516.119328369 Force two-norm initial, final = 0.627179 0.000130617 Force max component initial, final = 0.395916 8.67366e-05 Final line search alpha, max atom move = 1 8.67366e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56962 | 0.56962 | 0.56962 | 0.0 | 79.01 Neigh | 0.075976 | 0.075976 | 0.075976 | 0.0 | 10.54 Comm | 0.03108 | 0.03108 | 0.03108 | 0.0 | 4.31 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.05 Other | | 0.04388 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19575 ave 19575 max 19575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19575 Ave neighs/atom = 168.75 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 : 784282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784282 -516.11781 -516.11781 -5.8969168 -492.33949 458.87041 15.778331 -516.11781 0 784300 -516.1179 -516.1179 0.98407158 0.61942878 1.2504893 1.0822966 -516.1179 0 784400 -516.1179 -516.1179 -0.01931081 -0.046382537 -0.0091747458 -0.0023751484 -516.1179 0 784500 -516.1179 -516.1179 7.2663362e-05 -0.00010183874 0.00013558829 0.00018424054 -516.1179 0 784570 -516.1179 -516.1179 1.5643156e-05 9.6957279e-06 1.9183257e-05 1.8050484e-05 -516.1179 0 Loop time of 0.440124 on 1 procs for 288 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.117813317 -516.117904218 -516.117904218 Force two-norm initial, final = 0.531726 2.5856e-08 Force max component initial, final = 0.388848 1.51473e-08 Final line search alpha, max atom move = 1 1.51473e-08 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38062 | 0.38062 | 0.38062 | 0.0 | 86.48 Neigh | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.26 Comm | 0.0093725 | 0.0093725 | 0.0093725 | 0.0 | 2.13 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.09 Other | | 0.04854 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 784570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784570 -516.08413 -516.08413 147.65457 -490.67363 490.18449 443.45286 -516.08413 0 784600 -516.08476 -516.08476 -28.019344 9.9200194 -56.661789 -37.316263 -516.08476 0 784700 -516.08482 -516.08482 3.2306273 9.3595194 1.3762335 -1.0438711 -516.08482 0 784800 -516.08482 -516.08482 -0.47445329 -0.46742526 0.19455765 -1.1504923 -516.08482 0 784900 -516.08482 -516.08482 -0.070486763 -0.097233284 0.034662834 -0.14888984 -516.08482 0 784983 -516.08482 -516.08482 -0.0026230158 -0.047174314 0.057201307 -0.017896041 -516.08482 0 Loop time of 0.518339 on 1 procs for 413 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.084126492 -516.084816175 -516.084816175 Force two-norm initial, final = 0.660958 6.40604e-05 Force max component initial, final = 0.387531 4.51715e-05 Final line search alpha, max atom move = 1 4.51715e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42683 | 0.42683 | 0.42683 | 0.0 | 82.35 Neigh | 0.030061 | 0.030061 | 0.030061 | 0.0 | 5.80 Comm | 0.015338 | 0.015338 | 0.015338 | 0.0 | 2.96 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.10 Other | | 0.04549 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 784983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784983 -516.02984 -516.02984 259.42201 -439.87782 483.128 735.01585 -516.02984 0 785000 -516.03129 -516.03129 35.130598 32.562722 41.126039 31.703033 -516.03129 0 785100 -516.0315 -516.0315 8.7648633 4.6485268 12.033906 9.6121567 -516.0315 0 785200 -516.0315 -516.0315 1.5294093 -0.23502223 2.8863373 1.9369129 -516.0315 0 785300 -516.0315 -516.0315 0.00014451327 -0.0035741148 -0.0016312626 0.0056389172 -516.0315 0 785370 -516.0315 -516.0315 5.3993407e-05 0.0020092236 -0.0024426 0.00059535657 -516.0315 0 Loop time of 0.482692 on 1 procs for 387 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.029836329 -516.031501721 -516.031501721 Force two-norm initial, final = 0.800786 2.60934e-06 Force max component initial, final = 0.580559 1.92928e-06 Final line search alpha, max atom move = 1 1.92928e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40294 | 0.40294 | 0.40294 | 0.0 | 83.48 Neigh | 0.022297 | 0.022297 | 0.022297 | 0.0 | 4.62 Comm | 0.013871 | 0.013871 | 0.013871 | 0.0 | 2.87 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.10 Other | | 0.04304 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785370 -515.96737 -515.96737 327.1305 -346.71648 444.9556 883.15238 -515.96737 0 785400 -515.9695 -515.9695 -220.61888 -92.744127 -285.51299 -283.59951 -515.9695 0 785500 -515.96966 -515.96966 -10.473676 -31.518957 -6.0931502 6.1910793 -515.96966 0 785600 -515.96966 -515.96966 -0.92436815 0.14569683 -1.6534517 -1.2653496 -515.96966 0 785700 -515.96966 -515.96966 -0.26167548 -0.0071705564 -0.30889223 -0.46896366 -515.96966 0 785800 -515.96966 -515.96966 0.16152991 0.080207934 0.25619131 0.1481905 -515.96966 0 785810 -515.96966 -515.96966 0.014270899 0.045971359 -0.027900787 0.024742124 -515.96966 0 Loop time of 0.830897 on 1 procs for 440 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.967373675 -515.969664552 -515.969664552 Force two-norm initial, final = 0.859307 6.58142e-05 Force max component initial, final = 0.69767 3.633e-05 Final line search alpha, max atom move = 1 3.633e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72338 | 0.72338 | 0.72338 | 0.0 | 87.06 Neigh | 0.0313 | 0.0313 | 0.0313 | 0.0 | 3.77 Comm | 0.016031 | 0.016031 | 0.016031 | 0.0 | 1.93 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.06 Other | | 0.05957 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785810 -515.90688 -515.90688 358.35819 -220.08494 386.69986 908.45965 -515.90688 0 785900 -515.9092 -515.9092 -4.8613853 31.533866 -16.842928 -29.275094 -515.9092 0 786000 -515.90923 -515.90923 1.4737219 2.682474 1.0166705 0.72202125 -515.90923 0 786100 -515.90923 -515.90923 -0.026458083 0.30438718 -0.25961532 -0.12414611 -515.90923 0 786184 -515.90923 -515.90923 -0.0030106488 -0.0017437368 -0.0024350638 -0.0048531459 -515.90923 0 Loop time of 0.729475 on 1 procs for 374 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.906878971 -515.909225641 -515.909225641 Force two-norm initial, final = 0.832367 9.84573e-06 Force max component initial, final = 0.7178 3.83441e-06 Final line search alpha, max atom move = 1 3.83441e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61889 | 0.61889 | 0.61889 | 0.0 | 84.84 Neigh | 0.041992 | 0.041992 | 0.041992 | 0.0 | 5.76 Comm | 0.012293 | 0.012293 | 0.012293 | 0.0 | 1.69 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.06 Other | | 0.05585 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 786184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786184 -515.85577 -515.85577 365.02314 -66.409418 318.25672 843.22213 -515.85577 0 786200 -515.85741 -515.85741 -20.552206 -29.156495 -24.335312 -8.1648098 -515.85741 0 786300 -515.85773 -515.85773 3.0549585 2.8539329 3.7814401 2.5295026 -515.85773 0 786400 -515.85773 -515.85773 0.66203746 -1.343311 1.2086315 2.1207919 -515.85773 0 786500 -515.85773 -515.85773 0.036060403 -0.00091604302 0.3464568 -0.23735955 -515.85773 0 786547 -515.85773 -515.85773 -0.031392431 -0.15642403 -0.06178882 0.12403556 -515.85773 0 Loop time of 0.466887 on 1 procs for 363 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.855766194 -515.857732559 -515.857732559 Force two-norm initial, final = 0.744443 0.000166766 Force max component initial, final = 0.666397 0.000123654 Final line search alpha, max atom move = 1 0.000123654 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39502 | 0.39502 | 0.39502 | 0.0 | 84.61 Neigh | 0.030558 | 0.030558 | 0.030558 | 0.0 | 6.54 Comm | 0.011498 | 0.011498 | 0.011498 | 0.0 | 2.46 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.07 Other | | 0.02938 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 786547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786547 -515.81836 -515.81836 292.58878 -33.785263 229.53288 682.01872 -515.81836 0 786600 -515.81953 -515.81953 -5.6736537 -8.944351 -7.5526055 -0.52400463 -515.81953 0 786700 -515.81959 -515.81959 -3.7067017 1.1591441 -5.377708 -6.9015412 -515.81959 0 786800 -515.81959 -515.81959 -0.35414173 -0.24790477 0.94054841 -1.7550688 -515.81959 0 786900 -515.81959 -515.81959 0.029255673 -0.25473991 0.016475822 0.3260311 -515.81959 0 787000 -515.81959 -515.81959 0.00029320039 0.0023518718 3.2041626e-06 -0.0014754748 -515.81959 0 787100 -515.81959 -515.81959 0.00061873161 0.00095192331 0.00061017982 0.0002940917 -515.81959 0 787190 -515.81959 -515.81959 2.5353912e-05 1.7492275e-05 5.7956725e-05 6.1273498e-07 -515.81959 0 Loop time of 0.875863 on 1 procs for 643 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.81836425 -515.819593473 -515.819593473 Force two-norm initial, final = 0.592108 4.79724e-08 Force max component initial, final = 0.539119 4.58215e-08 Final line search alpha, max atom move = 1 4.58215e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68021 | 0.68021 | 0.68021 | 0.0 | 77.66 Neigh | 0.09234 | 0.09234 | 0.09234 | 0.0 | 10.54 Comm | 0.03517 | 0.03517 | 0.03517 | 0.0 | 4.02 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.07 Other | | 0.06739 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787190 -515.7946 -515.7946 186.50823 -56.041655 141.52105 474.04531 -515.7946 0 787200 -515.79501 -515.79501 14.466448 37.114875 6.1928822 0.09158869 -515.79501 0 787300 -515.79514 -515.79514 -24.269982 0.74334593 -30.952287 -42.601003 -515.79514 0 787400 -515.79514 -515.79514 0.12032726 0.059610202 0.093980475 0.2073911 -515.79514 0 787500 -515.79514 -515.79514 0.33441742 0.28122716 0.27935662 0.44266848 -515.79514 0 787600 -515.79514 -515.79514 0.020356777 0.18415439 -0.1403958 0.017311748 -515.79514 0 787700 -515.79514 -515.79514 2.4455185e-05 -0.00060617241 0.00058633171 9.3206253e-05 -515.79514 0 787800 -515.79514 -515.79514 -7.2057161e-06 -6.3977e-06 -6.3901699e-06 -8.8292785e-06 -515.79514 0 787846 -515.79514 -515.79514 1.8237184e-06 1.984185e-06 2.0041218e-06 1.4828485e-06 -515.79514 0 Loop time of 0.734024 on 1 procs for 656 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.794603117 -515.795143503 -515.795143503 Force two-norm initial, final = 0.406841 2.62564e-09 Force max component initial, final = 0.374789 1.58468e-09 Final line search alpha, max atom move = 1 1.58468e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60293 | 0.60293 | 0.60293 | 0.0 | 82.14 Neigh | 0.048611 | 0.048611 | 0.048611 | 0.0 | 6.62 Comm | 0.018059 | 0.018059 | 0.018059 | 0.0 | 2.46 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.08 Other | | 0.0637 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 787846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787846 -515.78314 -515.78314 93.25379 -44.321822 60.988808 263.09438 -515.78314 0 787900 -515.78326 -515.78326 -2.9123183 -5.9642955 -1.2389157 -1.5337438 -515.78326 0 788000 -515.78326 -515.78326 -3.4366286 -5.2148253 -3.4822994 -1.6127612 -515.78326 0 788100 -515.78326 -515.78326 -2.8559659 -1.5110848 -3.505293 -3.55152 -515.78326 0 788200 -515.78327 -515.78327 -1.4151412 -1.3599335 -1.634289 -1.2512011 -515.78327 0 788300 -515.78327 -515.78327 0.0033781127 -0.022374348 -0.012352534 0.044861221 -515.78327 0 788400 -515.78327 -515.78327 0.0044930982 -0.00054096232 0.0054587496 0.0085615075 -515.78327 0 788437 -515.78327 -515.78327 -0.0040718618 -0.0042654261 -0.0048114662 -0.0031386931 -515.78327 0 Loop time of 0.833794 on 1 procs for 591 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.783137847 -515.783266654 -515.783266654 Force two-norm initial, final = 0.220757 5.79161e-06 Force max component initial, final = 0.208031 3.80471e-06 Final line search alpha, max atom move = 1 3.80471e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73356 | 0.73356 | 0.73356 | 0.0 | 87.98 Neigh | 0.033519 | 0.033519 | 0.033519 | 0.0 | 4.02 Comm | 0.016186 | 0.016186 | 0.016186 | 0.0 | 1.94 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.07 Other | | 0.04978 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788437 -515.78406 -515.78406 36.145907 47.069083 -11.510667 72.879306 -515.78406 0 788500 -515.78407 -515.78407 -1.345599 -3.1329296 -1.5851861 0.68131886 -515.78407 0 788600 -515.78407 -515.78407 -0.23986198 -0.53593749 -0.34263039 0.15898194 -515.78407 0 788700 -515.78407 -515.78407 -0.055119896 0.097703141 -0.13543071 -0.12763212 -515.78407 0 788800 -515.78407 -515.78407 0.0069556114 0.0033583819 0.010850209 0.0066582435 -515.78407 0 788900 -515.78407 -515.78407 1.4480706e-06 3.2726391e-05 -3.862836e-05 1.0246181e-05 -515.78407 0 788906 -515.78407 -515.78407 1.5575303e-05 1.0194303e-05 2.1716937e-05 1.4814669e-05 -515.78407 0 Loop time of 0.655952 on 1 procs for 469 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.784060242 -515.784070374 -515.784070374 Force two-norm initial, final = 0.0709912 2.23486e-08 Force max component initial, final = 0.0576298 1.71734e-08 Final line search alpha, max atom move = 1 1.71734e-08 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57629 | 0.57629 | 0.57629 | 0.0 | 87.86 Neigh | 0.0031321 | 0.0031321 | 0.0031321 | 0.0 | 0.48 Comm | 0.036568 | 0.036568 | 0.036568 | 0.0 | 5.57 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.07 Other | | 0.03935 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788906 -515.79706 -515.79706 -32.462558 100.6333 -83.511915 -114.50906 -515.79706 0 789000 -515.7972 -515.7972 3.0941475 0.96614797 -1.9340652 10.25036 -515.7972 0 789100 -515.7972 -515.7972 0.25891655 1.3282874 -0.54946408 -0.0020736799 -515.7972 0 789200 -515.7972 -515.7972 0.18390082 -0.083941047 0.30336959 0.33227391 -515.7972 0 789300 -515.7972 -515.7972 -0.00086354582 -0.012888475 0.012618758 -0.0023209198 -515.7972 0 789324 -515.7972 -515.7972 0.00012158528 0.0010720337 -0.0017619227 0.0010546448 -515.7972 0 Loop time of 0.417597 on 1 procs for 418 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 = -515.797059317 -515.797204873 -515.797204873 Force two-norm initial, final = 0.152789 1.23006e-05 Force max component initial, final = 0.0905506 3.11114e-06 Final line search alpha, max atom move = 1 3.11114e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36161 | 0.36161 | 0.36161 | 0.0 | 86.59 Neigh | 0.0076222 | 0.0076222 | 0.0076222 | 0.0 | 1.83 Comm | 0.011477 | 0.011477 | 0.011477 | 0.0 | 2.75 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.10 Other | | 0.03637 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 789324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789324 -515.82297 -515.82297 -146.45608 62.290554 -167.90514 -333.75367 -515.82297 0 789400 -515.82357 -515.82357 -1.0248034 -0.55559706 1.4769574 -3.9957705 -515.82357 0 789500 -515.82358 -515.82358 0.5980453 2.0045602 -0.66686405 0.45643973 -515.82358 0 789600 -515.82358 -515.82358 0.0026248709 -0.0050715504 0.014541619 -0.0015954556 -515.82358 0 789700 -515.82358 -515.82358 -0.0001980862 -0.00013931227 -0.00014995689 -0.00030498945 -515.82358 0 789800 -515.82358 -515.82358 -3.7547515e-05 -2.9552509e-05 -4.6403308e-05 -3.6686727e-05 -515.82358 0 789900 -515.82358 -515.82358 1.0293407e-08 -6.8150394e-09 2.4187645e-08 1.3507615e-08 -515.82358 0 789927 -515.82358 -515.82358 -3.832203e-09 -7.6015117e-09 -2.9663882e-09 -9.2870927e-10 -515.82358 0 Loop time of 0.8114 on 1 procs for 603 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.82297011 -515.823580928 -515.823580928 Force two-norm initial, final = 0.323762 7.32721e-12 Force max component initial, final = 0.263916 6.01007e-12 Final line search alpha, max atom move = 1 6.01007e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6984 | 0.6984 | 0.6984 | 0.0 | 86.07 Neigh | 0.015383 | 0.015383 | 0.015383 | 0.0 | 1.90 Comm | 0.016899 | 0.016899 | 0.016899 | 0.0 | 2.08 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.07 Other | | 0.08 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789927 -515.8621 -515.8621 -238.32713 30.978158 -251.55391 -494.40565 -515.8621 0 790000 -515.8633 -515.8633 11.692673 11.486508 13.726122 9.8653899 -515.8633 0 790100 -515.86332 -515.86332 2.0355113 -2.1370582 -4.0743486 12.317941 -515.86332 0 790200 -515.86333 -515.86333 0.89244849 1.8799957 0.32718836 0.47016144 -515.86333 0 790300 -515.86333 -515.86333 -0.22289642 -0.17860548 -0.32526961 -0.16481419 -515.86333 0 790335 -515.86333 -515.86333 -0.00041282484 -0.00043074404 -0.0020201795 0.001212449 -515.86333 0 Loop time of 0.852704 on 1 procs for 408 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.862098481 -515.863325572 -515.863325572 Force two-norm initial, final = 0.470987 2.96365e-06 Force max component initial, final = 0.390907 1.59705e-06 Final line search alpha, max atom move = 1 1.59705e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70065 | 0.70065 | 0.70065 | 0.0 | 82.17 Neigh | 0.063839 | 0.063839 | 0.063839 | 0.0 | 7.49 Comm | 0.013163 | 0.013163 | 0.013163 | 0.0 | 1.54 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.05 Other | | 0.07455 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 790335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790335 -515.91183 -515.91183 -216.8702 186.43891 -303.08689 -533.96263 -515.91183 0 790400 -515.91333 -515.91333 3.7833475 5.1003262 2.7411174 3.508599 -515.91333 0 790500 -515.91335 -515.91335 0.49093295 0.5415292 -2.0047737 2.9360433 -515.91335 0 790600 -515.91335 -515.91335 0.054969435 0.10270856 0.013871276 0.048328472 -515.91335 0 790700 -515.91335 -515.91335 0.00017543129 -0.00064581785 -0.0013597461 0.0025318578 -515.91335 0 790800 -515.91335 -515.91335 7.7405706e-06 1.2909411e-05 4.0903968e-06 6.2219046e-06 -515.91335 0 790900 -515.91335 -515.91335 -2.8811703e-09 -7.6634879e-08 -1.6228645e-08 8.4220013e-08 -515.91335 0 790942 -515.91335 -515.91335 3.3432913e-08 3.3814293e-08 2.3156746e-08 4.33277e-08 -515.91335 0 Loop time of 1.05057 on 1 procs for 607 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.911830895 -515.913347848 -515.913347848 Force two-norm initial, final = 0.541341 5.33805e-11 Force max component initial, final = 0.422109 3.42523e-11 Final line search alpha, max atom move = 1 3.42523e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84248 | 0.84248 | 0.84248 | 0.0 | 80.19 Neigh | 0.072032 | 0.072032 | 0.072032 | 0.0 | 6.86 Comm | 0.034259 | 0.034259 | 0.034259 | 0.0 | 3.26 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.06 Other | | 0.1011 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790942 -515.96557 -515.96557 -175.00589 319.50104 -347.68743 -496.83128 -515.96557 0 791000 -515.967 -515.967 6.604741 38.158995 4.3657821 -22.710554 -515.967 0 791100 -515.96705 -515.96705 -1.3689741 10.193927 -1.0985199 -13.20233 -515.96705 0 791200 -515.96705 -515.96705 -0.31992441 -0.90666534 0.56357529 -0.61668318 -515.96705 0 791300 -515.96705 -515.96705 0.011629635 -0.030514929 0.13391933 -0.068515492 -515.96705 0 791400 -515.96705 -515.96705 -0.024632633 -0.014445678 -0.038708188 -0.020744034 -515.96705 0 791500 -515.96705 -515.96705 0.00033254912 0.00047903334 0.00044625065 7.2363356e-05 -515.96705 0 791504 -515.96705 -515.96705 -1.2441527e-06 3.9630065e-06 -5.6206823e-06 -2.0747824e-06 -515.96705 0 Loop time of 0.745713 on 1 procs for 562 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.96556664 -515.967052004 -515.967052004 Force two-norm initial, final = 0.573605 3.57366e-08 Force max component initial, final = 0.39269 8.61469e-09 Final line search alpha, max atom move = 1 8.61469e-09 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60801 | 0.60801 | 0.60801 | 0.0 | 81.53 Neigh | 0.061916 | 0.061916 | 0.061916 | 0.0 | 8.30 Comm | 0.018117 | 0.018117 | 0.018117 | 0.0 | 2.43 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.07 Other | | 0.057 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 110 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791504 -516.01449 -516.01449 -162.65463 396.17577 -394.78121 -489.35844 -516.01449 0 791600 -516.01573 -516.01573 7.1366601 0.35874292 12.406628 8.6446093 -516.01573 0 791700 -516.01573 -516.01573 2.135913 0.15599705 3.4710298 2.7807121 -516.01573 0 791800 -516.01573 -516.01573 -0.32727199 -1.3092921 0.35725887 -0.029782747 -516.01573 0 791900 -516.01573 -516.01573 0.018173614 0.026902069 0.024653325 0.002965448 -516.01573 0 791970 -516.01573 -516.01573 0.00058138089 0.00034762188 0.0091853978 -0.007788877 -516.01573 0 Loop time of 0.716463 on 1 procs for 466 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.014490439 -516.015732272 -516.015732272 Force two-norm initial, final = 0.611063 1.04619e-05 Force max component initial, final = 0.386728 7.25928e-06 Final line search alpha, max atom move = 1 7.25928e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57358 | 0.57358 | 0.57358 | 0.0 | 80.06 Neigh | 0.019606 | 0.019606 | 0.019606 | 0.0 | 2.74 Comm | 0.033569 | 0.033569 | 0.033569 | 0.0 | 4.69 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.06 Other | | 0.08917 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791970 -516.04811 -516.04811 -120.10085 433.03876 -420.5941 -372.7472 -516.04811 0 792000 -516.04876 -516.04876 35.994868 43.443878 23.91563 40.625096 -516.04876 0 792100 -516.0488 -516.0488 0.73329358 1.6910886 2.5548719 -2.0460798 -516.0488 0 792200 -516.0488 -516.0488 0.51494209 0.24547208 1.1676996 0.13165462 -516.0488 0 792226 -516.0488 -516.0488 0.013802834 0.034479428 -0.016336074 0.023265146 -516.0488 0 Loop time of 0.487044 on 1 procs for 256 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.048110933 -516.048802741 -516.048802741 Force two-norm initial, final = 0.572641 7.32362e-05 Force max component initial, final = 0.34218 2.7236e-05 Final line search alpha, max atom move = 1 2.7236e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39031 | 0.39031 | 0.39031 | 0.0 | 80.14 Neigh | 0.03082 | 0.03082 | 0.03082 | 0.0 | 6.33 Comm | 0.028066 | 0.028066 | 0.028066 | 0.0 | 5.76 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.05 Other | | 0.03753 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 35 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 : 792226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792226 -516.05713 -516.05713 -16.943985 451.19805 -416.16381 -85.866192 -516.05713 0 792300 -516.05724 -516.05724 3.9093645 5.4103261 3.742899 2.5748683 -516.05724 0 792400 -516.05724 -516.05724 -0.0040130838 -0.037569408 0.061142433 -0.035612277 -516.05724 0 792457 -516.05724 -516.05724 6.71929e-06 -3.2928192e-06 -7.2806412e-05 9.6257101e-05 -516.05724 0 Loop time of 0.220332 on 1 procs for 231 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.057134108 -516.057241193 -516.057241193 Force two-norm initial, final = 0.490397 4.98691e-07 Force max component initial, final = 0.356495 1.34258e-07 Final line search alpha, max atom move = 1 1.34258e-07 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18782 | 0.18782 | 0.18782 | 0.0 | 85.25 Neigh | 0.0074322 | 0.0074322 | 0.0074322 | 0.0 | 3.37 Comm | 0.0063436 | 0.0063436 | 0.0063436 | 0.0 | 2.88 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.10 Other | | 0.01848 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792457 -516.03191 -516.03191 70.76282 393.67398 -389.54666 208.16115 -516.03191 0 792500 -516.03225 -516.03225 -3.5564094 -3.1584294 -10.12744 2.6166415 -516.03225 0 792600 -516.03226 -516.03226 0.6391652 0.74078898 -0.58134768 1.7580543 -516.03226 0 792700 -516.03226 -516.03226 -0.033301924 -0.19009218 -0.053647228 0.14383363 -516.03226 0 792800 -516.03226 -516.03226 0.014770554 0.0040127815 0.014602643 0.025696238 -516.03226 0 792900 -516.03226 -516.03226 1.120532e-05 1.9482653e-05 1.8273314e-05 -4.1400074e-06 -516.03226 0 793000 -516.03226 -516.03226 -8.8693978e-08 2.5871265e-07 -3.8008316e-07 -1.4471142e-07 -516.03226 0 793017 -516.03226 -516.03226 7.7095169e-08 5.7694716e-08 5.1323711e-08 1.2226708e-07 -516.03226 0 Loop time of 0.703397 on 1 procs for 560 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.031907369 -516.032257668 -516.032257668 Force two-norm initial, final = 0.476017 1.16945e-10 Force max component initial, final = 0.31104 9.66004e-11 Final line search alpha, max atom move = 1 9.66004e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60804 | 0.60804 | 0.60804 | 0.0 | 86.44 Neigh | 0.011565 | 0.011565 | 0.011565 | 0.0 | 1.64 Comm | 0.015296 | 0.015296 | 0.015296 | 0.0 | 2.17 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.08 Other | | 0.06786 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 793017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793017 -515.96829 -515.96829 199.79646 315.68443 -335.33798 619.04293 -515.96829 0 793100 -515.97025 -515.97025 0.85795797 22.459061 -10.609121 -9.2760663 -515.97025 0 793200 -515.97027 -515.97027 0.1362416 1.0983623 -1.2591724 0.56953489 -515.97027 0 793300 -515.97027 -515.97027 1.1909509 2.517163 0.072431033 0.98325864 -515.97027 0 793400 -515.97027 -515.97027 -0.43491692 -0.71032908 -0.16296496 -0.43145673 -515.97027 0 793500 -515.97027 -515.97027 -0.0020858345 -0.01092984 0.025185291 -0.020512955 -515.97027 0 793505 -515.97027 -515.97027 7.2630359e-05 0.00018093007 0.0028938298 -0.0028568688 -515.97027 0 Loop time of 0.659319 on 1 procs for 488 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.968291994 -515.970270749 -515.970270749 Force two-norm initial, final = 0.650106 5.5335e-06 Force max component initial, final = 0.48913 2.28723e-06 Final line search alpha, max atom move = 1 2.28723e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56533 | 0.56533 | 0.56533 | 0.0 | 85.74 Neigh | 0.035478 | 0.035478 | 0.035478 | 0.0 | 5.38 Comm | 0.015402 | 0.015402 | 0.015402 | 0.0 | 2.34 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.08 Other | | 0.04251 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793505 -515.87014 -515.87014 397.12959 251.9766 -240.97158 1180.3838 -515.87014 0 793600 -515.87558 -515.87558 -2.0728369 -12.4572 -21.734477 27.973166 -515.87558 0 793700 -515.87561 -515.87561 1.7107813 5.7933797 -4.5525425 3.8915067 -515.87561 0 793800 -515.87561 -515.87561 0.13670676 -0.81972182 2.0250701 -0.79522803 -515.87561 0 793900 -515.87561 -515.87561 0.28716792 0.37444923 0.44205049 0.045004041 -515.87561 0 794000 -515.87561 -515.87561 -0.11734636 -0.16158742 -0.14971721 -0.040734447 -515.87561 0 794100 -515.87561 -515.87561 0.040591226 0.083438644 0.07550947 -0.037174436 -515.87561 0 794200 -515.87561 -515.87561 0.0083254401 -0.0016327162 -0.0054882723 0.032097309 -515.87561 0 794300 -515.87561 -515.87561 -1.1884839e-06 7.3359999e-06 -8.6006874e-06 -2.3007642e-06 -515.87561 0 794374 -515.87561 -515.87561 -6.3724967e-10 5.7605014e-09 4.1624927e-09 -1.1834743e-08 -515.87561 0 Loop time of 0.848404 on 1 procs for 869 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 = -515.870143969 -515.875606998 -515.875606998 Force two-norm initial, final = 1.03939 2.96725e-11 Force max component initial, final = 0.932805 9.35137e-12 Final line search alpha, max atom move = 1 9.35137e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71004 | 0.71004 | 0.71004 | 0.0 | 83.69 Neigh | 0.04147 | 0.04147 | 0.04147 | 0.0 | 4.89 Comm | 0.025038 | 0.025038 | 0.025038 | 0.0 | 2.95 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.09 Other | | 0.0709 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 794374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794374 -515.74922 -515.74922 559.03953 180.17781 -136.08761 1633.0284 -515.74922 0 794400 -515.75765 -515.75765 -293.46042 -241.56119 -32.809777 -606.01028 -515.75765 0 794500 -515.75859 -515.75859 -5.5814963 10.948927 -9.6443227 -18.049093 -515.75859 0 794600 -515.7586 -515.7586 0.41962479 5.6384505 -0.86836404 -3.5112121 -515.7586 0 794700 -515.7586 -515.7586 0.85659523 1.3461815 0.78556466 0.43803954 -515.7586 0 794800 -515.7586 -515.7586 -0.014777828 -0.0099394254 -0.037041946 0.0026478865 -515.7586 0 794900 -515.7586 -515.7586 -0.025358717 -0.028460636 -0.063699797 0.016084283 -515.7586 0 795000 -515.7586 -515.7586 -0.0026069566 -0.0053540311 -0.0010070729 -0.0014597657 -515.7586 0 795100 -515.7586 -515.7586 -5.7140402e-06 3.3483463e-05 0.00018716566 -0.00023779124 -515.7586 0 795200 -515.7586 -515.7586 1.3956258e-08 2.9649154e-07 3.1012066e-07 -5.6474343e-07 -515.7586 0 795287 -515.7586 -515.7586 -2.6791379e-08 -2.5864203e-08 -1.6285187e-08 -3.8224748e-08 -515.7586 0 Loop time of 1.13627 on 1 procs for 913 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.749215747 -515.758599277 -515.758599277 Force two-norm initial, final = 1.38736 4.14623e-11 Force max component initial, final = 1.29088 3.02121e-11 Final line search alpha, max atom move = 1 3.02121e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99512 | 0.99512 | 0.99512 | 0.0 | 87.58 Neigh | 0.038224 | 0.038224 | 0.038224 | 0.0 | 3.36 Comm | 0.026516 | 0.026516 | 0.026516 | 0.0 | 2.33 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.08 Other | | 0.07526 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 795287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795287 -515.61995 -515.61995 645.91097 103.18573 -56.851723 1891.3989 -515.61995 0 795300 -515.62977 -515.62977 -225.81986 -6.3763242 -540.43538 -130.64786 -515.62977 0 795400 -515.63145 -515.63145 -32.753013 -12.617435 -64.444413 -21.197193 -515.63145 0 795500 -515.63147 -515.63147 0.077204085 0.080877999 -0.087418957 0.23815321 -515.63147 0 795600 -515.63147 -515.63147 -0.86887411 0.55456036 -1.5190741 -1.6421086 -515.63147 0 795700 -515.63147 -515.63147 -0.00092054438 0.0077375463 0.013007495 -0.023506674 -515.63147 0 795800 -515.63147 -515.63147 -1.7794343e-06 -1.270351e-06 -4.1146188e-06 4.666694e-08 -515.63147 0 795882 -515.63147 -515.63147 3.9311116e-08 -1.813426e-08 5.8754972e-08 7.7312636e-08 -515.63147 0 Loop time of 0.79393 on 1 procs for 595 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.619950899 -515.631472884 -515.631472884 Force two-norm initial, final = 1.59173 7.83805e-11 Force max component initial, final = 1.49574 6.11322e-11 Final line search alpha, max atom move = 1 6.11322e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68817 | 0.68817 | 0.68817 | 0.0 | 86.68 Neigh | 0.038628 | 0.038628 | 0.038628 | 0.0 | 4.87 Comm | 0.017956 | 0.017956 | 0.017956 | 0.0 | 2.26 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.07 Other | | 0.04847 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795882 -515.49051 -515.49051 640.6433 -17.872787 -34.122737 1973.9254 -515.49051 0 795900 -515.50123 -515.50123 -152.65054 -136.21003 -33.419781 -288.32182 -515.50123 0 796000 -515.50266 -515.50266 18.785479 0.43322855 28.053946 27.869262 -515.50266 0 796100 -515.50267 -515.50267 -1.6439373 2.3921441 -1.0310042 -6.2929519 -515.50267 0 796200 -515.50268 -515.50268 3.010837 4.3270724 2.8784592 1.8269794 -515.50268 0 796300 -515.50268 -515.50268 -0.17628442 -0.063425282 -0.28388686 -0.18154112 -515.50268 0 796400 -515.50268 -515.50268 -0.016287791 0.007674673 -0.00046620256 -0.056071842 -515.50268 0 796500 -515.50268 -515.50268 -0.0022295696 -0.0040773996 -0.0023137135 -0.00029759582 -515.50268 0 796527 -515.50268 -515.50268 0.0022153397 0.0038197676 0.0030113272 -0.00018507571 -515.50268 0 Loop time of 0.668483 on 1 procs for 645 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.490507039 -515.50267615 -515.50267615 Force two-norm initial, final = 1.65596 4.21075e-06 Force max component initial, final = 1.5617 3.0239e-06 Final line search alpha, max atom move = 1 3.0239e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55245 | 0.55245 | 0.55245 | 0.0 | 82.64 Neigh | 0.040302 | 0.040302 | 0.040302 | 0.0 | 6.03 Comm | 0.019881 | 0.019881 | 0.019881 | 0.0 | 2.97 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.09 Other | | 0.05508 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796527 -515.36844 -515.36844 657.77239 -30.84112 27.75508 1976.4032 -515.36844 0 796600 -515.38019 -515.38019 -15.23437 23.041864 -59.14855 -9.5964239 -515.38019 0 796700 -515.38032 -515.38032 -5.0396929 -5.3911331 4.6437871 -14.371733 -515.38032 0 796800 -515.38033 -515.38033 -0.080225776 0.52806534 0.92993201 -1.6986747 -515.38033 0 796900 -515.38033 -515.38033 0.0061183872 -0.0016491006 0.056320857 -0.036316595 -515.38033 0 797000 -515.38033 -515.38033 0.0030266454 -0.0021624704 0.0059973167 0.0052450899 -515.38033 0 797100 -515.38033 -515.38033 0.0025305986 0.003329376 0.0022246529 0.0020377669 -515.38033 0 797105 -515.38033 -515.38033 -0.0035441306 -0.0046643698 0.011898382 -0.017866404 -515.38033 0 Loop time of 0.762298 on 1 procs for 578 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.368440295 -515.380327849 -515.380327849 Force two-norm initial, final = 1.65508 1.76763e-05 Force max component initial, final = 1.56438 1.41406e-05 Final line search alpha, max atom move = 1 1.41406e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6489 | 0.6489 | 0.6489 | 0.0 | 85.12 Neigh | 0.034179 | 0.034179 | 0.034179 | 0.0 | 4.48 Comm | 0.01747 | 0.01747 | 0.01747 | 0.0 | 2.29 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.07 Other | | 0.06105 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 797105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797105 -515.25871 -515.25871 568.01721 -146.84087 23.02523 1827.8673 -515.25871 0 797200 -515.26862 -515.26862 -76.930114 -134.43463 86.47049 -182.8262 -515.26862 0 797300 -515.26871 -515.26871 -3.1788734 -1.9354623 -3.6027695 -3.9983883 -515.26871 0 797400 -515.26871 -515.26871 -1.2450136 -0.28330927 -2.1786655 -1.2730659 -515.26871 0 797500 -515.26871 -515.26871 3.2341961 0.28616907 6.3425199 3.0738993 -515.26871 0 797600 -515.26871 -515.26871 0.55460833 0.43868254 0.34023632 0.88490612 -515.26871 0 797700 -515.26871 -515.26871 0.012259943 -0.0050369324 0.0036421487 0.038174613 -515.26871 0 797800 -515.26871 -515.26871 0.0012260226 0.00076533419 0.0040215403 -0.0011088066 -515.26871 0 797861 -515.26871 -515.26871 -0.00010320693 -0.0001036891 -9.4171632e-05 -0.00011176006 -515.26871 0 Loop time of 1.00588 on 1 procs for 756 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.258706818 -515.268713448 -515.268713448 Force two-norm initial, final = 1.53318 1.88615e-07 Force max component initial, final = 1.44752 8.84961e-08 Final line search alpha, max atom move = 1 8.84961e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80865 | 0.80865 | 0.80865 | 0.0 | 80.39 Neigh | 0.032324 | 0.032324 | 0.032324 | 0.0 | 3.21 Comm | 0.040935 | 0.040935 | 0.040935 | 0.0 | 4.07 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.07 Other | | 0.1231 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797861 -515.28827 -515.28827 -49.601805 -2.9506675 99.275405 -245.13015 -515.28827 0 797900 -515.28847 -515.28847 2.6625118 1.343248 -4.2950285 10.939316 -515.28847 0 798000 -515.28848 -515.28848 -0.65733352 -1.0004199 -0.97772707 0.0061464097 -515.28848 0 798100 -515.28848 -515.28848 -0.36549576 -0.3839477 -0.58868396 -0.12385561 -515.28848 0 798200 -515.28848 -515.28848 -0.18029652 -0.35377322 -0.15173986 -0.035376478 -515.28848 0 798272 -515.28848 -515.28848 0.0009128513 -9.785744e-05 0.00077009465 0.0020663167 -515.28848 0 Loop time of 0.41987 on 1 procs for 411 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 = -515.288271331 -515.288482313 -515.288482313 Force two-norm initial, final = 0.220183 9.96429e-06 Force max component initial, final = 0.194207 2.56509e-06 Final line search alpha, max atom move = 1 2.56509e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35019 | 0.35019 | 0.35019 | 0.0 | 83.40 Neigh | 0.022177 | 0.022177 | 0.022177 | 0.0 | 5.28 Comm | 0.012106 | 0.012106 | 0.012106 | 0.0 | 2.88 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.09 Other | | 0.03493 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 798272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798272 -515.18182 -515.18182 490.18273 -150.35997 -1.6610457 1622.5692 -515.18182 0 798300 -515.18919 -515.18919 45.257234 74.069266 71.147533 -9.4450954 -515.18919 0 798400 -515.18965 -515.18965 -48.506058 -68.308196 0.84626729 -78.056244 -515.18965 0 798500 -515.18966 -515.18966 0.97248586 0.87457736 0.0040342479 2.038846 -515.18966 0 798600 -515.18966 -515.18966 0.78882858 0.94494835 -0.26363699 1.6851744 -515.18966 0 798700 -515.18967 -515.18967 -0.22885304 0.019288683 -0.32808647 -0.37776135 -515.18967 0 798800 -515.18967 -515.18967 -0.0032267969 -0.0039830584 -0.0070963933 0.0013990611 -515.18967 0 798900 -515.18967 -515.18967 -0.00062935851 -0.00042854528 -0.00078920537 -0.00067032488 -515.18967 0 799000 -515.18967 -515.18967 -6.8172225e-07 -2.3536804e-05 -5.22759e-05 7.3767537e-05 -515.18967 0 799100 -515.18967 -515.18967 -4.3350659e-09 5.0248128e-09 -1.260477e-08 -5.4252401e-09 -515.18967 0 799118 -515.18967 -515.18967 -3.0510537e-08 -5.5911629e-08 -2.0722532e-08 -1.4897449e-08 -515.18967 0 Loop time of 0.889633 on 1 procs for 846 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.181820208 -515.189665213 -515.189665213 Force two-norm initial, final = 1.36133 4.91823e-11 Force max component initial, final = 1.28543 4.43163e-11 Final line search alpha, max atom move = 1 4.43163e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76056 | 0.76056 | 0.76056 | 0.0 | 85.49 Neigh | 0.035851 | 0.035851 | 0.035851 | 0.0 | 4.03 Comm | 0.02382 | 0.02382 | 0.02382 | 0.0 | 2.68 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.09 Other | | 0.06845 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799118 -515.09775 -515.09775 438.84251 -124.8673 13.170702 1428.2241 -515.09775 0 799200 -515.10374 -515.10374 -94.649016 -195.8709 -65.93977 -22.136383 -515.10374 0 799300 -515.10382 -515.10382 -0.78951096 -0.60001652 -1.5477911 -0.22072529 -515.10382 0 799400 -515.10382 -515.10382 -0.040788995 -0.25121679 -0.039759712 0.16860952 -515.10382 0 799500 -515.10382 -515.10382 3.4037572e-05 -0.002012422 -0.0022265648 0.0043410994 -515.10382 0 799533 -515.10382 -515.10382 -0.012771322 -0.01251751 -0.013247587 -0.01254887 -515.10382 0 Loop time of 0.60766 on 1 procs for 415 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.097752831 -515.103817387 -515.103817387 Force two-norm initial, final = 1.19695 1.75621e-05 Force max component initial, final = 1.1319 1.05025e-05 Final line search alpha, max atom move = 1 1.05025e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48863 | 0.48863 | 0.48863 | 0.0 | 80.41 Neigh | 0.031785 | 0.031785 | 0.031785 | 0.0 | 5.23 Comm | 0.012782 | 0.012782 | 0.012782 | 0.0 | 2.10 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.07 Other | | 0.07397 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799533 -515.02763 -515.02763 383.53712 -83.942075 23.358921 1211.1945 -515.02763 0 799600 -515.03194 -515.03194 -6.4220709 -110.24704 97.07658 -6.0957526 -515.03194 0 799700 -515.03201 -515.03201 -9.6627962 -6.3589266 1.0731149 -23.702577 -515.03201 0 799800 -515.03201 -515.03201 -0.35461863 0.21899598 -0.14575972 -1.1370922 -515.03201 0 799900 -515.03201 -515.03201 0.074294351 0.1743772 0.1378017 -0.08929585 -515.03201 0 799991 -515.03201 -515.03201 0.0025766799 0.0035991717 0.0042548972 -0.00012402931 -515.03201 0 Loop time of 0.486805 on 1 procs for 458 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 = -515.02763096 -515.032011579 -515.032011579 Force two-norm initial, final = 1.01338 1.8572e-05 Force max component initial, final = 0.960239 4.30561e-06 Final line search alpha, max atom move = 1 4.30561e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39196 | 0.39196 | 0.39196 | 0.0 | 80.52 Neigh | 0.03963 | 0.03963 | 0.03963 | 0.0 | 8.14 Comm | 0.015181 | 0.015181 | 0.015181 | 0.0 | 3.12 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.09 Other | | 0.03951 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799991 -514.97186 -514.97186 329.16068 -29.064974 31.157863 985.38915 -514.97186 0 800000 -514.97418 -514.97418 -139.43725 -166.40133 -48.160686 -203.74972 -514.97418 0 800100 -514.97478 -514.97478 16.814865 -0.25493853 8.5299475 42.169587 -514.97478 0 800200 -514.97479 -514.97479 -0.045397109 0.11366594 0.017726052 -0.26758332 -514.97479 0 800300 -514.97479 -514.97479 0.0085980539 -0.020419036 0.31498808 -0.26877488 -514.97479 0 800373 -514.97479 -514.97479 0.091835979 0.11352451 0.085964911 0.076018519 -514.97479 0 Loop time of 0.398454 on 1 procs for 382 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 = -514.971861644 -514.974789505 -514.974789505 Force two-norm initial, final = 0.822899 0.000128396 Force max component initial, final = 0.781464 9.00572e-05 Final line search alpha, max atom move = 1 9.00572e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31777 | 0.31777 | 0.31777 | 0.0 | 79.75 Neigh | 0.036602 | 0.036602 | 0.036602 | 0.0 | 9.19 Comm | 0.012916 | 0.012916 | 0.012916 | 0.0 | 3.24 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.09 Other | | 0.03074 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 800373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800373 -514.93071 -514.93071 279.3033 39.544486 38.04988 760.31553 -514.93071 0 800400 -514.93234 -514.93234 23.169382 27.25925 16.93249 25.316406 -514.93234 0 800500 -514.93248 -514.93248 -2.3295069 -2.9533433 -1.3213664 -2.7138109 -514.93248 0 800600 -514.93248 -514.93248 -0.12506427 -0.2607655 -0.055738358 -0.058688969 -514.93248 0 800700 -514.93248 -514.93248 -0.12211058 -0.17899372 -0.07067534 -0.11666269 -514.93248 0 800716 -514.93248 -514.93248 -0.15087755 -0.050410422 -0.19972681 -0.20249542 -514.93248 0 Loop time of 0.504256 on 1 procs for 343 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.930710813 -514.932477024 -514.932477024 Force two-norm initial, final = 0.635652 0.000250935 Force max component initial, final = 0.603132 0.000160634 Final line search alpha, max atom move = 1 0.000160634 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43063 | 0.43063 | 0.43063 | 0.0 | 85.40 Neigh | 0.032794 | 0.032794 | 0.032794 | 0.0 | 6.50 Comm | 0.011306 | 0.011306 | 0.011306 | 0.0 | 2.24 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.07 Other | | 0.02908 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 800716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800716 -514.90447 -514.90447 229.60981 107.79767 44.329005 536.70274 -514.90447 0 800800 -514.90536 -514.90536 7.1459496 20.421125 8.4763625 -7.4596389 -514.90536 0 800900 -514.90536 -514.90536 -0.054196939 -0.13821596 0.044740523 -0.069115381 -514.90536 0 801000 -514.90536 -514.90536 -0.036500534 -0.028441694 -0.027454898 -0.05360501 -514.90536 0 801058 -514.90536 -514.90536 -0.011746291 -0.015892174 -0.013204239 -0.0061424593 -514.90536 0 Loop time of 0.38473 on 1 procs for 342 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.904473648 -514.905363492 -514.905363492 Force two-norm initial, final = 0.456919 1.86706e-05 Force max component initial, final = 0.425845 1.26115e-05 Final line search alpha, max atom move = 1 1.26115e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32502 | 0.32502 | 0.32502 | 0.0 | 84.48 Neigh | 0.02231 | 0.02231 | 0.02231 | 0.0 | 5.80 Comm | 0.010537 | 0.010537 | 0.010537 | 0.0 | 2.74 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.09 Other | | 0.02646 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801058 -514.89141 -514.89141 75.041294 -29.404425 11.716526 242.81178 -514.89141 0 801100 -514.89159 -514.89159 -11.878887 -9.5113708 -8.3763195 -17.74897 -514.89159 0 801200 -514.8916 -514.8916 1.7426969 1.4103946 3.9665778 -0.1488817 -514.8916 0 801300 -514.8916 -514.8916 -0.94163602 -0.26868276 -0.74241275 -1.8138126 -514.8916 0 801400 -514.8916 -514.8916 -0.23047834 0.018613955 0.21373087 -0.92377984 -514.8916 0 801500 -514.8916 -514.8916 0.016310077 -0.026425216 -0.044396496 0.11975194 -514.8916 0 801600 -514.8916 -514.8916 0.0035735775 0.0007670678 0.0067930133 0.0031606514 -514.8916 0 801700 -514.8916 -514.8916 0.0002867489 0.00095679423 -0.0013955765 0.001299029 -514.8916 0 801800 -514.8916 -514.8916 -1.9166089e-06 -2.4947942e-06 -1.0135714e-06 -2.241461e-06 -514.8916 0 801821 -514.8916 -514.8916 2.8633167e-07 0.00015944632 -0.00014991914 -8.6681927e-06 -514.8916 0 Loop time of 0.934134 on 1 procs for 763 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.891406781 -514.891596268 -514.891596268 Force two-norm initial, final = 0.204213 1.74216e-07 Force max component initial, final = 0.192693 1.26546e-07 Final line search alpha, max atom move = 1 1.26546e-07 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83354 | 0.83354 | 0.83354 | 0.0 | 89.23 Neigh | 0.014652 | 0.014652 | 0.014652 | 0.0 | 1.57 Comm | 0.020679 | 0.020679 | 0.020679 | 0.0 | 2.21 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.09 Other | | 0.06429 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 801821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801821 -514.89045 -514.89045 3.3131047 5.0204212 -11.195501 16.114394 -514.89045 0 801900 -514.89045 -514.89045 -1.0578765 -0.96306047 -0.36008076 -1.8504881 -514.89045 0 802000 -514.89045 -514.89045 -0.11498907 -0.011058777 -0.14427534 -0.1896331 -514.89045 0 802100 -514.89045 -514.89045 -0.037843629 -0.063423505 -0.021781361 -0.028326023 -514.89045 0 802200 -514.89045 -514.89045 0.028756838 0.046405773 0.025037381 0.014827362 -514.89045 0 802218 -514.89045 -514.89045 0.022451889 0.015861323 0.024389173 0.027105171 -514.89045 0 Loop time of 0.446166 on 1 procs for 397 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.890449897 -514.890450857 -514.890450857 Force two-norm initial, final = 0.0166868 3.16682e-05 Force max component initial, final = 0.0127891 2.15119e-05 Final line search alpha, max atom move = 1 2.15119e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3995 | 0.3995 | 0.3995 | 0.0 | 89.54 Neigh | 0.0024009 | 0.0024009 | 0.0024009 | 0.0 | 0.54 Comm | 0.010308 | 0.010308 | 0.010308 | 0.0 | 2.31 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.09 Other | | 0.03349 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 802218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802218 -514.90187 -514.90187 -60.653386 43.144202 -24.652511 -200.45185 -514.90187 0 802300 -514.902 -514.902 2.4505439 1.4883248 1.5582848 4.3050222 -514.902 0 802400 -514.902 -514.902 -0.86434219 -1.4513291 -1.2826361 0.14093863 -514.902 0 802500 -514.902 -514.902 -0.25807862 -0.21127762 -0.091390093 -0.47156816 -514.902 0 802600 -514.902 -514.902 -0.0039702535 -0.020145456 0.023881634 -0.015646939 -514.902 0 802700 -514.902 -514.902 0.00051629314 0.0042801863 -0.0036761218 0.00094481486 -514.902 0 802800 -514.902 -514.902 -3.3282875e-05 -0.00024085258 0.0002482484 -0.00010724445 -514.902 0 802900 -514.902 -514.902 -1.4139477e-05 -8.1072463e-06 -2.1032185e-05 -1.3278999e-05 -514.902 0 803000 -514.902 -514.902 -3.0715663e-09 -1.073075e-07 1.8126926e-07 -8.3176463e-08 -514.902 0 803009 -514.902 -514.902 -2.0975812e-09 -5.2598841e-09 -8.9221538e-10 -1.4064395e-10 -514.902 0 Loop time of 0.813662 on 1 procs for 791 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 = -514.901872562 -514.902003986 -514.902003986 Force two-norm initial, final = 0.171794 2.19074e-11 Force max component initial, final = 0.159088 4.50085e-12 Final line search alpha, max atom move = 1 4.50085e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70668 | 0.70668 | 0.70668 | 0.0 | 86.85 Neigh | 0.014962 | 0.014962 | 0.014962 | 0.0 | 1.84 Comm | 0.021727 | 0.021727 | 0.021727 | 0.0 | 2.67 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.10 Other | | 0.06933 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 803009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803009 -514.92585 -514.92585 -197.08421 -59.809988 -65.670187 -465.77247 -514.92585 0 803100 -514.92656 -514.92656 1.6284556 11.772673 -20.341691 13.454385 -514.92656 0 803200 -514.92656 -514.92656 -0.38411852 -0.92479936 0.11748393 -0.34504013 -514.92656 0 803300 -514.92656 -514.92656 -0.15143879 0.22581407 0.37783036 -1.0579608 -514.92656 0 803400 -514.92656 -514.92656 0.028246933 -0.10005016 0.14925894 0.035532018 -514.92656 0 803500 -514.92656 -514.92656 0.010940508 0.026405951 0.0035561553 0.0028594174 -514.92656 0 803600 -514.92656 -514.92656 0.0043075562 0.0056152917 0.00089894872 0.0064084282 -514.92656 0 803700 -514.92656 -514.92656 9.0881067e-06 1.0866841e-05 -1.3698449e-05 3.0095928e-05 -514.92656 0 803780 -514.92656 -514.92656 2.7765749e-08 -6.1873576e-08 4.7269805e-08 9.7901019e-08 -514.92656 0 Loop time of 0.933317 on 1 procs for 771 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.925845431 -514.926562249 -514.926562249 Force two-norm initial, final = 0.394724 2.26757e-10 Force max component initial, final = 0.369639 7.76926e-11 Final line search alpha, max atom move = 1 7.76926e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81555 | 0.81555 | 0.81555 | 0.0 | 87.38 Neigh | 0.023821 | 0.023821 | 0.023821 | 0.0 | 2.55 Comm | 0.021981 | 0.021981 | 0.021981 | 0.0 | 2.36 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.08 Other | | 0.07105 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803780 -514.96479 -514.96479 -258.84417 -41.878988 -59.048476 -675.60504 -514.96479 0 803800 -514.96613 -514.96613 -63.841325 -71.161814 -66.086607 -54.275554 -514.96613 0 803900 -514.96632 -514.96632 -2.3114116 -2.3382498 -3.6071674 -0.9888176 -514.96632 0 804000 -514.96633 -514.96633 1.544289 0.66713943 1.1940308 2.7716969 -514.96633 0 804100 -514.96633 -514.96633 -0.23595387 -2.1787404 0.78452564 0.68635318 -514.96633 0 804200 -514.96633 -514.96633 0.10618568 0.099798492 0.12204109 0.096717464 -514.96633 0 804300 -514.96633 -514.96633 0.00083507485 0.00031127506 -0.025254116 0.027448065 -514.96633 0 804400 -514.96633 -514.96633 1.8531559e-05 3.214156e-05 2.8448503e-05 -4.9953866e-06 -514.96633 0 804418 -514.96633 -514.96633 5.6100794e-06 1.4928532e-05 -6.9124314e-05 7.102602e-05 -514.96633 0 Loop time of 0.670728 on 1 procs for 638 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 = -514.964791239 -514.96632597 -514.96632597 Force two-norm initial, final = 0.56668 8.35421e-08 Force max component initial, final = 0.536075 5.63564e-08 Final line search alpha, max atom move = 1 5.63564e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55522 | 0.55522 | 0.55522 | 0.0 | 82.78 Neigh | 0.039074 | 0.039074 | 0.039074 | 0.0 | 5.83 Comm | 0.019684 | 0.019684 | 0.019684 | 0.0 | 2.93 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.10 Other | | 0.05593 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 804418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804418 -515.0186 -515.0186 -296.37758 26.020867 -52.203743 -862.94988 -515.0186 0 804500 -515.02112 -515.02112 -9.1607251 -12.704839 -11.026776 -3.7505604 -515.02112 0 804600 -515.02115 -515.02115 0.088073592 2.3838752 -2.3484272 0.22877277 -515.02115 0 804700 -515.02115 -515.02115 -0.045000517 0.29702059 -0.31576454 -0.1162576 -515.02115 0 804800 -515.02115 -515.02115 -0.002010289 0.0047173557 -0.0043887063 -0.0063595165 -515.02115 0 804900 -515.02115 -515.02115 -1.7335023e-05 5.3297359e-06 -1.7504964e-05 -3.982984e-05 -515.02115 0 804939 -515.02115 -515.02115 2.8853436e-07 -1.5021625e-06 -3.8459888e-07 2.7523645e-06 -515.02115 0 Loop time of 0.679797 on 1 procs for 521 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.018601036 -515.02115397 -515.02115397 Force two-norm initial, final = 0.722127 2.64427e-09 Force max component initial, final = 0.684576 2.18347e-09 Final line search alpha, max atom move = 1 2.18347e-09 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57782 | 0.57782 | 0.57782 | 0.0 | 85.00 Neigh | 0.02736 | 0.02736 | 0.02736 | 0.0 | 4.02 Comm | 0.028155 | 0.028155 | 0.028155 | 0.0 | 4.14 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.07 Other | | 0.04586 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 804939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804939 -515.08694 -515.08694 -336.1151 80.250765 -44.818996 -1043.7771 -515.08694 0 805000 -515.09061 -515.09061 83.777879 119.76137 98.270873 33.301395 -515.09061 0 805100 -515.09075 -515.09075 0.025395434 -2.4532558 -1.3089263 3.8383685 -515.09075 0 805200 -515.09075 -515.09075 3.8706557 1.8651486 1.2748734 8.4719452 -515.09075 0 805300 -515.09075 -515.09075 -1.4647155 -3.5294531 1.9028666 -2.7675598 -515.09075 0 805400 -515.09075 -515.09075 -0.12913072 -0.29613551 -0.010562958 -0.080693685 -515.09075 0 805482 -515.09075 -515.09075 -0.013712143 -0.015211076 0.0031745279 -0.029099881 -515.09075 0 Loop time of 0.70564 on 1 procs for 543 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.086935742 -515.090748043 -515.090748043 Force two-norm initial, final = 0.87532 2.70696e-05 Force max component initial, final = 0.827809 2.30796e-05 Final line search alpha, max atom move = 1 2.30796e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55114 | 0.55114 | 0.55114 | 0.0 | 78.11 Neigh | 0.067607 | 0.067607 | 0.067607 | 0.0 | 9.58 Comm | 0.016492 | 0.016492 | 0.016492 | 0.0 | 2.34 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.09 Other | | 0.0697 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805482 -515.16936 -515.16936 -383.52574 117.42016 -35.549848 -1232.4475 -515.16936 0 805500 -515.17389 -515.17389 -37.09583 -69.833557 -45.749867 4.2959337 -515.17389 0 805600 -515.17462 -515.17462 1.8745045 -5.268372 1.4805411 9.4113444 -515.17462 0 805700 -515.17463 -515.17463 -1.5910668 -0.19021409 -2.7011236 -1.8818626 -515.17463 0 805800 -515.17463 -515.17463 -0.14576405 -0.15719152 -0.066362517 -0.21373813 -515.17463 0 805900 -515.17463 -515.17463 0.26650485 1.0825234 0.85650781 -1.1395167 -515.17463 0 806000 -515.17463 -515.17463 -0.0012792677 0.01697029 -0.022378754 0.0015706608 -515.17463 0 806100 -515.17463 -515.17463 0.00013361725 0.00060949132 0.00019776007 -0.00040639963 -515.17463 0 806200 -515.17463 -515.17463 1.1205276e-07 5.8725919e-07 -6.8847634e-06 6.6336625e-06 -515.17463 0 806300 -515.17463 -515.17463 -2.909832e-08 -3.8113977e-08 -2.7785807e-08 -2.1395175e-08 -515.17463 0 806329 -515.17463 -515.17463 2.0392456e-07 1.3689919e-07 2.0798598e-07 2.668885e-07 -515.17463 0 Loop time of 1.07809 on 1 procs for 847 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.169358794 -515.174625959 -515.174625959 Force two-norm initial, final = 1.03405 2.89641e-10 Force max component initial, final = 0.977145 2.11615e-10 Final line search alpha, max atom move = 1 2.11615e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91245 | 0.91245 | 0.91245 | 0.0 | 84.64 Neigh | 0.059428 | 0.059428 | 0.059428 | 0.0 | 5.51 Comm | 0.024709 | 0.024709 | 0.024709 | 0.0 | 2.29 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.08 Other | | 0.0804 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806329 -515.26481 -515.26481 -457.97047 123.19004 -23.173145 -1473.9283 -515.26481 0 806400 -515.27164 -515.27164 69.308529 127.63413 30.601447 49.690014 -515.27164 0 806500 -515.27183 -515.27183 3.9681834 1.5510427 3.699552 6.6539557 -515.27183 0 806600 -515.27183 -515.27183 -0.48205807 -0.088505268 -0.37151058 -0.98615836 -515.27183 0 806700 -515.27183 -515.27183 -0.46448032 0.41298522 -2.2921614 0.48573524 -515.27183 0 806800 -515.27183 -515.27183 -0.0090617991 -0.0042731513 -0.0089148217 -0.013997424 -515.27183 0 806900 -515.27183 -515.27183 -0.0018828608 -0.0029917714 -0.0047275163 0.0020707054 -515.27183 0 806972 -515.27183 -515.27183 -0.00046129275 -0.00085975744 0.00032414461 -0.00084826542 -515.27183 0 Loop time of 0.762302 on 1 procs for 643 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.264808026 -515.271827853 -515.271827853 Force two-norm initial, final = 1.23055 1.01211e-06 Force max component initial, final = 1.1682 6.81091e-07 Final line search alpha, max atom move = 1 6.81091e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62374 | 0.62374 | 0.62374 | 0.0 | 81.82 Neigh | 0.044448 | 0.044448 | 0.044448 | 0.0 | 5.83 Comm | 0.036536 | 0.036536 | 0.036536 | 0.0 | 4.79 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.09 Other | | 0.05679 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 806972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806972 -515.37162 -515.37162 -540.32752 106.58963 -40.258221 -1687.314 -515.37162 0 807000 -515.38015 -515.38015 -16.393404 -27.828412 -50.454336 29.102536 -515.38015 0 807100 -515.38077 -515.38077 -23.22502 5.0143592 -29.892896 -44.796525 -515.38077 0 807200 -515.38078 -515.38078 1.3303069 2.2562088 -0.43107757 2.1657895 -515.38078 0 807300 -515.38078 -515.38078 0.85765392 2.0195155 -0.28256792 0.83601419 -515.38078 0 807400 -515.38078 -515.38078 -0.45152274 -0.47012938 -0.3597036 -0.52473524 -515.38078 0 807500 -515.38078 -515.38078 -0.0050417363 -0.0043786688 -0.0056482257 -0.0050983145 -515.38078 0 807600 -515.38078 -515.38078 2.2142188e-06 9.730545e-06 4.0566023e-06 -7.1444908e-06 -515.38078 0 807700 -515.38078 -515.38078 -8.6679099e-07 -9.5343921e-07 -8.7541522e-07 -7.7151855e-07 -515.38078 0 807800 -515.38078 -515.38078 -1.4957789e-08 -9.0925845e-09 -1.2644494e-08 -2.3136288e-08 -515.38078 0 807814 -515.38078 -515.38078 -3.222408e-08 -9.7351567e-08 -6.1357465e-09 6.8150743e-09 -515.38078 0 Loop time of 0.939763 on 1 procs for 842 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.371616318 -515.380776379 -515.380776379 Force two-norm initial, final = 1.4038 7.79483e-11 Force max component initial, final = 1.33683 7.70842e-11 Final line search alpha, max atom move = 1 7.70842e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79556 | 0.79556 | 0.79556 | 0.0 | 84.66 Neigh | 0.032691 | 0.032691 | 0.032691 | 0.0 | 3.48 Comm | 0.024007 | 0.024007 | 0.024007 | 0.0 | 2.55 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.09 Other | | 0.08644 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 807814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807814 -515.49129 -515.49129 -724.42885 -60.082808 -78.618686 -2034.5851 -515.49129 0 807900 -515.50377 -515.50377 18.751723 84.051405 -4.4523443 -23.343891 -515.50377 0 808000 -515.50391 -515.50391 0.26203384 -0.18472879 -0.67393694 1.6447673 -515.50391 0 808100 -515.50391 -515.50391 0.99842352 1.0104751 0.99384357 0.99095192 -515.50391 0 808200 -515.50391 -515.50391 -4.632449 -6.4581935 -4.2750794 -3.1640741 -515.50391 0 808300 -515.50391 -515.50391 0.062700191 -0.11767812 0.14769229 0.1580864 -515.50391 0 808399 -515.50391 -515.50391 -1.3215008e-05 -2.3407542e-06 4.0999832e-05 -7.8304101e-05 -515.50391 0 Loop time of 0.716323 on 1 procs for 585 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.491287102 -515.503912024 -515.503912024 Force two-norm initial, final = 1.68145 1.89314e-07 Force max component initial, final = 1.61124 6.20166e-08 Final line search alpha, max atom move = 1 6.20166e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5522 | 0.5522 | 0.5522 | 0.0 | 77.09 Neigh | 0.058504 | 0.058504 | 0.058504 | 0.0 | 8.17 Comm | 0.018483 | 0.018483 | 0.018483 | 0.0 | 2.58 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.08 Other | | 0.08644 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 808399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808399 -515.62466 -515.62466 -698.3551 -44.376722 -23.724752 -2026.9638 -515.62466 0 808400 -515.62522 -515.62522 410.97601 583.7738 578.22387 70.930352 -515.62522 0 808500 -515.63731 -515.63731 -66.207886 -135.05564 -68.356449 4.788432 -515.63731 0 808600 -515.63739 -515.63739 3.8974789 9.3164283 5.7305754 -3.354567 -515.63739 0 808700 -515.63739 -515.63739 -6.3273548 -14.230265 -2.6158666 -2.1359326 -515.63739 0 808800 -515.63739 -515.63739 0.011956575 0.31240843 -1.4726916 1.1961529 -515.63739 0 808900 -515.63739 -515.63739 -0.014685484 -0.0243726 0.0029795727 -0.022663426 -515.63739 0 808931 -515.63739 -515.63739 0.0021443064 0.0043235568 -0.0040508684 0.0061602307 -515.63739 0 Loop time of 0.783279 on 1 procs for 532 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.624657873 -515.637392037 -515.637392037 Force two-norm initial, final = 1.6774 8.71492e-06 Force max component initial, final = 1.60428 4.87629e-06 Final line search alpha, max atom move = 1 4.87629e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61481 | 0.61481 | 0.61481 | 0.0 | 78.49 Neigh | 0.066285 | 0.066285 | 0.066285 | 0.0 | 8.46 Comm | 0.053372 | 0.053372 | 0.053372 | 0.0 | 6.81 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.07 Other | | 0.04814 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 120 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808931 -515.75966 -515.75966 -649.0615 -68.564277 43.026756 -1921.647 -515.75966 0 809000 -515.77117 -515.77117 -54.424282 -66.446705 -23.407454 -73.418686 -515.77117 0 809100 -515.77129 -515.77129 -0.69990221 1.2066503 -1.9159101 -1.3904468 -515.77129 0 809200 -515.77129 -515.77129 -0.32285959 -0.34895784 -0.34503908 -0.27458186 -515.77129 0 809300 -515.77129 -515.77129 0.0084340294 0.0075824774 0.03057566 -0.012856049 -515.77129 0 809388 -515.77129 -515.77129 2.8553042e-05 0.00015891559 0.00012582048 -0.00019907695 -515.77129 0 Loop time of 0.670782 on 1 procs for 457 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.759659462 -515.771294589 -515.771294589 Force two-norm initial, final = 1.59403 2.25794e-07 Force max component initial, final = 1.52012 1.57505e-07 Final line search alpha, max atom move = 1 1.57505e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50527 | 0.50527 | 0.50527 | 0.0 | 75.33 Neigh | 0.073629 | 0.073629 | 0.073629 | 0.0 | 10.98 Comm | 0.039809 | 0.039809 | 0.039809 | 0.0 | 5.93 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.07 Other | | 0.05149 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809388 -515.88541 -515.88541 -626.2559 -212.99748 63.521466 -1729.2917 -515.88541 0 809400 -515.89299 -515.89299 88.161214 62.372555 32.520393 169.59069 -515.89299 0 809500 -515.89488 -515.89488 -1.3771232 12.701618 -0.06313874 -16.769849 -515.89488 0 809600 -515.89491 -515.89491 0.97877193 -0.60409601 -2.2036046 5.7440164 -515.89491 0 809700 -515.89491 -515.89491 -0.25856072 -3.018554 1.820965 0.4219068 -515.89491 0 809800 -515.89491 -515.89491 -0.30071064 -0.34782497 -0.27919021 -0.27511673 -515.89491 0 809900 -515.89491 -515.89491 -0.012393203 -0.048125319 0.015344711 -0.0043990011 -515.89491 0 809938 -515.89491 -515.89491 -0.001106295 -0.00021195256 -0.00038896953 -0.0027179629 -515.89491 0 Loop time of 0.755525 on 1 procs for 550 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.885408968 -515.894913896 -515.894913896 Force two-norm initial, final = 1.44641 6.34941e-06 Force max component initial, final = 1.36731 2.14932e-06 Final line search alpha, max atom move = 1 2.14932e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61497 | 0.61497 | 0.61497 | 0.0 | 81.40 Neigh | 0.043683 | 0.043683 | 0.043683 | 0.0 | 5.78 Comm | 0.049724 | 0.049724 | 0.049724 | 0.0 | 6.58 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.07 Other | | 0.04648 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 99 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809938 -515.98948 -515.98948 -491.27634 -278.43947 166.29096 -1361.6805 -515.98948 0 810000 -515.9952 -515.9952 -7.698161 -50.901853 3.167987 24.639383 -515.9952 0 810100 -515.99535 -515.99535 1.8674356 0.2482671 15.741262 -10.387223 -515.99535 0 810200 -515.99536 -515.99536 1.7025961 -0.32639818 1.8292784 3.604908 -515.99536 0 810300 -515.99536 -515.99536 -0.2256808 -0.14163135 -0.58349881 0.04808774 -515.99536 0 810400 -515.99536 -515.99536 0.0033431297 0.18560716 -0.11591671 -0.059661066 -515.99536 0 810500 -515.99536 -515.99536 -0.00238902 -0.016680972 -0.020936029 0.030449941 -515.99536 0 810600 -515.99536 -515.99536 -0.00044542954 0.00033189204 -0.0017666884 9.8507745e-05 -515.99536 0 810700 -515.99536 -515.99536 -9.1335738e-05 -0.00010814662 -6.8035091e-05 -9.7825501e-05 -515.99536 0 810800 -515.99536 -515.99536 1.2912107e-07 -1.1296054e-07 -1.0683787e-10 5.0043058e-07 -515.99536 0 Loop time of 0.933319 on 1 procs for 862 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.989476796 -515.995358961 -515.995358961 Force two-norm initial, final = 1.16054 4.07067e-10 Force max component initial, final = 1.07619 3.9556e-10 Final line search alpha, max atom move = 1 3.9556e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76915 | 0.76915 | 0.76915 | 0.0 | 82.41 Neigh | 0.062903 | 0.062903 | 0.062903 | 0.0 | 6.74 Comm | 0.027894 | 0.027894 | 0.027894 | 0.0 | 2.99 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.09 Other | | 0.07233 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 135 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 : 810800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810800 -516.05853 -516.05853 -323.26298 -359.39827 269.95582 -880.34649 -516.05853 0 810900 -516.06096 -516.06096 -6.2172853 2.3228628 -2.861256 -18.113463 -516.06096 0 811000 -516.06098 -516.06098 0.34983458 0.35057972 0.39587648 0.30304755 -516.06098 0 811100 -516.06098 -516.06098 -0.1356058 -0.12427455 -0.14368958 -0.13885329 -516.06098 0 811181 -516.06098 -516.06098 -0.0073526163 -0.017129734 -0.016175977 0.011247862 -516.06098 0 Loop time of 0.542873 on 1 procs for 381 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.058527246 -516.060977139 -516.060977139 Force two-norm initial, final = 0.813862 2.0806e-05 Force max component initial, final = 0.695554 1.35325e-05 Final line search alpha, max atom move = 1 1.35325e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41345 | 0.41345 | 0.41345 | 0.0 | 76.16 Neigh | 0.06278 | 0.06278 | 0.06278 | 0.0 | 11.56 Comm | 0.012996 | 0.012996 | 0.012996 | 0.0 | 2.39 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.07 Other | | 0.05321 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811181 -516.08589 -516.08589 -138.46496 -430.73417 360.48691 -345.14763 -516.08589 0 811200 -516.08624 -516.08624 2.9268971 -41.343014 -36.208198 86.331904 -516.08624 0 811300 -516.08631 -516.08631 1.6915744 1.4821579 3.320673 0.27189225 -516.08631 0 811400 -516.08631 -516.08631 1.4009987 2.9994741 0.82727004 0.37625207 -516.08631 0 811500 -516.08631 -516.08631 -0.25094979 -0.54160053 -0.062397003 -0.14885185 -516.08631 0 811600 -516.08631 -516.08631 0.036451908 0.092816546 -0.063654833 0.080194012 -516.08631 0 811634 -516.08631 -516.08631 -0.0053501104 -0.0055811096 -0.0043184105 -0.0061508109 -516.08631 0 Loop time of 0.444695 on 1 procs for 453 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.085890439 -516.086307427 -516.086307427 Force two-norm initial, final = 0.52835 1.02421e-05 Force max component initial, final = 0.340252 4.85887e-06 Final line search alpha, max atom move = 1 4.85887e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37163 | 0.37163 | 0.37163 | 0.0 | 83.57 Neigh | 0.023983 | 0.023983 | 0.023983 | 0.0 | 5.39 Comm | 0.012492 | 0.012492 | 0.012492 | 0.0 | 2.81 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.09 Other | | 0.03608 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 811634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811634 -516.07361 -516.07361 38.37769 -469.28201 423.24377 161.1713 -516.07361 0 811700 -516.07377 -516.07377 2.1834352 6.1013055 -0.87530306 1.3243032 -516.07377 0 811800 -516.07377 -516.07377 -0.012241131 0.071690285 -0.12219677 0.013783093 -516.07377 0 811900 -516.07377 -516.07377 0.12521906 0.09896366 0.07476758 0.20192593 -516.07377 0 812000 -516.07377 -516.07377 -0.013444073 -0.012652385 -0.012388906 -0.015290929 -516.07377 0 812096 -516.07377 -516.07377 -3.8645497e-06 -3.4960882e-05 -0.00011613569 0.00013950292 -516.07377 0 Loop time of 0.485387 on 1 procs for 462 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.073608416 -516.073772372 -516.073772372 Force two-norm initial, final = 0.517082 1.50434e-07 Force max component initial, final = 0.370672 1.10186e-07 Final line search alpha, max atom move = 1 1.10186e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4241 | 0.4241 | 0.4241 | 0.0 | 87.37 Neigh | 0.0091507 | 0.0091507 | 0.0091507 | 0.0 | 1.89 Comm | 0.012942 | 0.012942 | 0.012942 | 0.0 | 2.67 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.09 Other | | 0.0387 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812096 -516.03112 -516.03112 184.21868 -462.11491 449.73539 565.03556 -516.03112 0 812100 -516.03149 -516.03149 -695.99912 -1021.1859 -750.93801 -315.87347 -516.03149 0 812200 -516.03216 -516.03216 1.4540183 8.9707944 5.0588339 -9.6675735 -516.03216 0 812300 -516.03216 -516.03216 -1.7287917 -0.9902281 -2.5971926 -1.5989545 -516.03216 0 812400 -516.03216 -516.03216 -0.39919672 -0.47786841 -0.45404109 -0.26568067 -516.03216 0 812500 -516.03216 -516.03216 0.0032323277 0.0018314775 0.005416676 0.0024488296 -516.03216 0 812535 -516.03216 -516.03216 0.00015994758 0.0049553971 0.0014294851 -0.0059050395 -516.03216 0 Loop time of 0.449485 on 1 procs for 439 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.0311161 -516.032157926 -516.032157926 Force two-norm initial, final = 0.693885 6.32025e-06 Force max component initial, final = 0.446316 4.664e-06 Final line search alpha, max atom move = 1 4.664e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3848 | 0.3848 | 0.3848 | 0.0 | 85.61 Neigh | 0.014106 | 0.014106 | 0.014106 | 0.0 | 3.14 Comm | 0.012533 | 0.012533 | 0.012533 | 0.0 | 2.79 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.10 Other | | 0.03747 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812535 -515.97107 -515.97107 286.72434 -408.33261 440.9161 827.58953 -515.97107 0 812600 -515.97311 -515.97311 -3.5390506 -11.482272 -3.0804146 3.9455351 -515.97311 0 812700 -515.97313 -515.97313 -4.1916387 4.6169827 -7.4380875 -9.7538111 -515.97313 0 812800 -515.97313 -515.97313 0.81068774 -0.56478063 1.5388912 1.4579526 -515.97313 0 812900 -515.97313 -515.97313 0.36739104 0.62670803 0.2289135 0.24655159 -515.97313 0 812980 -515.97313 -515.97313 -0.00042404837 -0.0020460229 0.0034339886 -0.0026601108 -515.97313 0 Loop time of 0.441543 on 1 procs for 445 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 = -515.971071484 -515.973134626 -515.973134626 Force two-norm initial, final = 0.836923 4.43681e-06 Force max component initial, final = 0.653774 2.71283e-06 Final line search alpha, max atom move = 1 2.71283e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37044 | 0.37044 | 0.37044 | 0.0 | 83.90 Neigh | 0.022159 | 0.022159 | 0.022159 | 0.0 | 5.02 Comm | 0.012486 | 0.012486 | 0.012486 | 0.0 | 2.83 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.09 Other | | 0.03597 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812980 -515.90546 -515.90546 346.30621 -314.65563 404.88341 948.69086 -515.90546 0 813000 -515.90778 -515.90778 -58.580384 -58.37134 -37.23888 -80.130931 -515.90778 0 813100 -515.90807 -515.90807 -1.2695028 -2.2238298 4.3400876 -5.9247664 -515.90807 0 813200 -515.90807 -515.90807 -0.1365904 -0.18932743 -0.19282075 -0.027623015 -515.90807 0 813300 -515.90807 -515.90807 -0.081640269 -0.1225745 -0.053256723 -0.069089579 -515.90807 0 813400 -515.90807 -515.90807 -0.063297254 0.048930361 -0.055331263 -0.18349086 -515.90807 0 813484 -515.90807 -515.90807 -0.010331652 -0.015478512 -0.0023496818 -0.013166761 -515.90807 0 Loop time of 1.1089 on 1 procs for 504 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.905464307 -515.908067938 -515.908067938 Force two-norm initial, final = 0.886916 1.67386e-05 Force max component initial, final = 0.749567 1.22343e-05 Final line search alpha, max atom move = 1 1.22343e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93008 | 0.93008 | 0.93008 | 0.0 | 83.87 Neigh | 0.051371 | 0.051371 | 0.051371 | 0.0 | 4.63 Comm | 0.020476 | 0.020476 | 0.020476 | 0.0 | 1.85 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.013202 | 0.013202 | 0.013202 | 0.0 | 1.19 Other | | 0.09367 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813484 -515.84377 -515.84377 371.52425 -189.24897 351.62393 952.1978 -515.84377 0 813500 -515.84599 -515.84599 24.418126 -59.505057 92.129636 40.629798 -515.84599 0 813600 -515.84631 -515.84631 4.9336396 2.9462895 0.39752157 11.457108 -515.84631 0 813700 -515.84631 -515.84631 -0.85655591 1.0098928 0.27262091 -3.8521815 -515.84631 0 813800 -515.84631 -515.84631 -0.21419424 -1.3199598 1.5107813 -0.83340426 -515.84631 0 813900 -515.84632 -515.84632 -0.48536428 0.2290364 -0.38586203 -1.2992672 -515.84632 0 814000 -515.84632 -515.84632 -0.27119125 0.56666755 -0.28074645 -1.0994949 -515.84632 0 814100 -515.84632 -515.84632 -0.24017233 -0.34116069 -0.47278959 0.093433276 -515.84632 0 814200 -515.84632 -515.84632 0.24645278 0.26247266 0.25439985 0.22248582 -515.84632 0 814300 -515.84632 -515.84632 -1.0398412e-05 -0.00015841222 -0.00027086069 0.00039807767 -515.84632 0 814361 -515.84632 -515.84632 -3.4422167e-05 -0.00031221632 0.00010550246 0.00010344735 -515.84632 0 Loop time of 1.51965 on 1 procs for 877 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.843766967 -515.846315436 -515.846315436 Force two-norm initial, final = 0.851138 2.80688e-07 Force max component initial, final = 0.752494 2.46816e-07 Final line search alpha, max atom move = 1 2.46816e-07 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3197 | 1.3197 | 1.3197 | 0.0 | 86.84 Neigh | 0.054801 | 0.054801 | 0.054801 | 0.0 | 3.61 Comm | 0.040739 | 0.040739 | 0.040739 | 0.0 | 2.68 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.06 Other | | 0.1034 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 814361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814361 -515.7928 -515.7928 375.11994 -36.862277 290.48669 871.7354 -515.7928 0 814400 -515.79474 -515.79474 1.4950329 16.41723 -11.414042 -0.51809001 -515.79474 0 814500 -515.79487 -515.79487 3.3728702 5.0120117 3.694027 1.412572 -515.79487 0 814600 -515.79488 -515.79488 0.66569378 1.1030572 0.4392372 0.45478693 -515.79488 0 814700 -515.79488 -515.79488 0.13941855 0.1800603 0.20365922 0.034536125 -515.79488 0 814800 -515.79488 -515.79488 -0.013210702 0.067147067 -0.023190595 -0.08358858 -515.79488 0 814868 -515.79488 -515.79488 -0.0037599448 -0.0048856797 -0.0033875378 -0.0030066169 -515.79488 0 Loop time of 0.588036 on 1 procs for 507 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 = -515.792798626 -515.794876083 -515.794876083 Force two-norm initial, final = 0.758157 5.71176e-06 Force max component initial, final = 0.689064 3.8629e-06 Final line search alpha, max atom move = 1 3.8629e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47639 | 0.47639 | 0.47639 | 0.0 | 81.01 Neigh | 0.043706 | 0.043706 | 0.043706 | 0.0 | 7.43 Comm | 0.018043 | 0.018043 | 0.018043 | 0.0 | 3.07 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.09 Other | | 0.04924 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 814868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814868 -515.7555 -515.7555 272.90257 -66.170676 200.91267 683.96573 -515.7555 0 814900 -515.75663 -515.75663 21.077327 24.381168 34.280417 4.5703954 -515.75663 0 815000 -515.75672 -515.75672 0.51124167 -3.5110088 0.74878081 4.295953 -515.75672 0 815100 -515.75672 -515.75672 1.0364101 0.8985892 1.9170027 0.29363829 -515.75672 0 815200 -515.75672 -515.75672 -0.0045100226 0.014553554 0.03122918 -0.059312802 -515.75672 0 815300 -515.75672 -515.75672 3.4730689e-05 1.5116612e-06 4.8897922e-05 5.3782482e-05 -515.75672 0 815400 -515.75672 -515.75672 1.5795518e-08 -2.9996914e-08 6.5020354e-08 1.2363116e-08 -515.75672 0 815500 -515.75672 -515.75672 2.3102585e-08 7.0231263e-08 4.0389795e-08 -4.1313303e-08 -515.75672 0 815544 -515.75672 -515.75672 1.6971775e-09 -4.0727478e-08 9.8267381e-09 3.5992272e-08 -515.75672 0 Loop time of 0.775666 on 1 procs for 676 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.755502348 -515.756723732 -515.756723732 Force two-norm initial, final = 0.588454 4.38848e-11 Force max component initial, final = 0.540767 3.22071e-11 Final line search alpha, max atom move = 1 3.22071e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65198 | 0.65198 | 0.65198 | 0.0 | 84.05 Neigh | 0.027946 | 0.027946 | 0.027946 | 0.0 | 3.60 Comm | 0.020663 | 0.020663 | 0.020663 | 0.0 | 2.66 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.09 Other | | 0.07421 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 815544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815544 -515.7321 -515.7321 191.47026 -38.248221 128.13632 484.52268 -515.7321 0 815600 -515.73264 -515.73264 5.5073686 0.56075363 9.8051997 6.1561525 -515.73264 0 815700 -515.73266 -515.73266 -0.62218416 -0.60545346 -2.1842274 0.92312843 -515.73266 0 815800 -515.73266 -515.73266 0.24591644 -0.084474053 0.68204084 0.14018254 -515.73266 0 815900 -515.73266 -515.73266 -0.008185135 0.0017551353 -0.0256136 -0.00069694051 -515.73266 0 816000 -515.73266 -515.73266 -9.3064685e-06 -0.00020714027 -0.00037701169 0.00055623256 -515.73266 0 816100 -515.73266 -515.73266 -1.1930347e-08 1.0764291e-07 -1.2543458e-07 -1.799937e-08 -515.73266 0 816144 -515.73266 -515.73266 -5.2232044e-07 -1.4042297e-07 -7.4979721e-07 -6.7674114e-07 -515.73266 0 Loop time of 0.747756 on 1 procs for 600 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.73210083 -515.732658152 -515.732658152 Force two-norm initial, final = 0.41083 8.08569e-10 Force max component initial, final = 0.383147 5.92992e-10 Final line search alpha, max atom move = 1 5.92992e-10 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6189 | 0.6189 | 0.6189 | 0.0 | 82.77 Neigh | 0.022499 | 0.022499 | 0.022499 | 0.0 | 3.01 Comm | 0.019141 | 0.019141 | 0.019141 | 0.0 | 2.56 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.09 Other | | 0.08639 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816144 -515.72135 -515.72135 95.031566 -37.929408 55.783661 267.24045 -515.72135 0 816200 -515.72147 -515.72147 7.0610726 -15.125247 17.284887 19.023577 -515.72147 0 816300 -515.72148 -515.72148 0.1192272 0.21783799 0.057252732 0.082590869 -515.72148 0 816400 -515.72148 -515.72148 0.1983277 0.26816492 0.10948637 0.21733183 -515.72148 0 816500 -515.72148 -515.72148 0.00018117771 0.0067083332 -0.0066748704 0.00051007028 -515.72148 0 816508 -515.72148 -515.72148 0.00084798239 0.00063578582 0.0014258701 0.00048229123 -515.72148 0 Loop time of 0.385925 on 1 procs for 364 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 = -515.721347484 -515.721477954 -515.721477954 Force two-norm initial, final = 0.222248 2.11303e-06 Force max component initial, final = 0.211352 1.12775e-06 Final line search alpha, max atom move = 1 1.12775e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3282 | 0.3282 | 0.3282 | 0.0 | 85.04 Neigh | 0.011661 | 0.011661 | 0.011661 | 0.0 | 3.02 Comm | 0.011211 | 0.011211 | 0.011211 | 0.0 | 2.91 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.10 Other | | 0.03436 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 816508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816508 -515.72315 -515.72315 38.223661 49.082217 -8.6718005 74.260567 -515.72315 0 816600 -515.72316 -515.72316 -0.54036797 -0.26138253 -1.3014371 -0.058284246 -515.72316 0 816700 -515.72316 -515.72316 -0.12982972 -1.0611386 0.24461963 0.42702977 -515.72316 0 816800 -515.72316 -515.72316 -0.058353776 -0.37858768 0.24333235 -0.039805996 -515.72316 0 816900 -515.72316 -515.72316 -0.0016635516 0.00030302923 0.0039915375 -0.0092852217 -515.72316 0 817000 -515.72316 -515.72316 1.2339969e-05 2.9086002e-05 1.5001737e-05 -7.0678322e-06 -515.72316 0 817046 -515.72316 -515.72316 -0.00019986688 -0.00035653944 5.278974e-05 -0.00029585094 -515.72316 0 Loop time of 0.590352 on 1 procs for 538 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.723147604 -515.723158619 -515.723158619 Force two-norm initial, final = 0.0727069 3.70163e-07 Force max component initial, final = 0.0587339 2.81995e-07 Final line search alpha, max atom move = 1 2.81995e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50988 | 0.50988 | 0.50988 | 0.0 | 86.37 Neigh | 0.0044613 | 0.0044613 | 0.0044613 | 0.0 | 0.76 Comm | 0.014887 | 0.014887 | 0.014887 | 0.0 | 2.52 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.11 Other | | 0.06038 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817046 -515.73729 -515.73729 -48.47338 83.826492 -81.575313 -147.67132 -515.73729 0 817100 -515.73746 -515.73746 -7.4283037 -14.293252 -2.0936379 -5.898021 -515.73746 0 817200 -515.73746 -515.73746 0.41070111 0.37916405 0.60070906 0.25223021 -515.73746 0 817300 -515.73746 -515.73746 0.00084990388 -0.011007335 0.033262489 -0.019705443 -515.73746 0 817354 -515.73746 -515.73746 3.0806628e-05 0.00023971132 5.2790913e-05 -0.00020008235 -515.73746 0 Loop time of 0.40181 on 1 procs for 308 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.737286153 -515.737464885 -515.737464885 Force two-norm initial, final = 0.164954 1.1011e-06 Force max component initial, final = 0.116798 2.26829e-07 Final line search alpha, max atom move = 1 2.26829e-07 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34815 | 0.34815 | 0.34815 | 0.0 | 86.65 Neigh | 0.014948 | 0.014948 | 0.014948 | 0.0 | 3.72 Comm | 0.0098138 | 0.0098138 | 0.0098138 | 0.0 | 2.44 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.08 Other | | 0.02852 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 817354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817354 -515.76499 -515.76499 -149.48258 58.981271 -152.60372 -354.8253 -515.76499 0 817400 -515.76563 -515.76563 0.65999636 1.3723743 -17.015333 17.622948 -515.76563 0 817500 -515.76564 -515.76564 0.63653955 -2.9615463 4.4564767 0.41468824 -515.76564 0 817600 -515.76564 -515.76564 0.024585714 -0.088248789 0.2193209 -0.057314967 -515.76564 0 817627 -515.76564 -515.76564 0.016939462 0.020883581 0.018217432 0.011717374 -515.76564 0 Loop time of 0.559294 on 1 procs for 273 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.764986836 -515.765644901 -515.765644901 Force two-norm initial, final = 0.33389 3.20117e-05 Force max component initial, final = 0.280631 1.65145e-05 Final line search alpha, max atom move = 1 1.65145e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48224 | 0.48224 | 0.48224 | 0.0 | 86.22 Neigh | 0.013266 | 0.013266 | 0.013266 | 0.0 | 2.37 Comm | 0.0079246 | 0.0079246 | 0.0079246 | 0.0 | 1.42 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.05 Other | | 0.05552 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 817627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817627 -515.80572 -515.80572 -218.53344 60.772965 -220.90401 -495.46927 -515.80572 0 817700 -515.80695 -515.80695 29.812976 50.775579 44.368725 -5.7053754 -515.80695 0 817800 -515.80697 -515.80697 -0.24810959 0.68068436 -0.54804303 -0.87697011 -515.80697 0 817900 -515.80697 -515.80697 0.053845153 -0.086715153 -0.26394303 0.51219364 -515.80697 0 818000 -515.80697 -515.80697 0.50778305 -0.28164072 0.76459236 1.0403975 -515.80697 0 818100 -515.80697 -515.80697 0.0051439895 -0.0047326455 0.010042643 0.010121971 -515.80697 0 818200 -515.80697 -515.80697 0.0047621319 0.0038006653 0.0068363618 0.0036493687 -515.80697 0 818300 -515.80697 -515.80697 3.9257463e-06 6.7404681e-06 7.5132465e-06 -2.4764756e-06 -515.80697 0 818400 -515.80697 -515.80697 -7.4962377e-09 1.4109761e-08 -1.1393298e-08 -2.5205176e-08 -515.80697 0 818435 -515.80697 -515.80697 1.6826465e-08 4.890995e-08 -1.4019468e-08 1.5588912e-08 -515.80697 0 Loop time of 1.08031 on 1 procs for 808 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.805720464 -515.80696906 -515.80696906 Force two-norm initial, final = 0.464431 4.5664e-11 Force max component initial, final = 0.39182 3.86705e-11 Final line search alpha, max atom move = 1 3.86705e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92465 | 0.92465 | 0.92465 | 0.0 | 85.59 Neigh | 0.030498 | 0.030498 | 0.030498 | 0.0 | 2.82 Comm | 0.03625 | 0.03625 | 0.03625 | 0.0 | 3.36 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.08 Other | | 0.08789 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 818435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818435 -515.85781 -515.85781 -225.29351 164.99509 -272.90298 -567.97264 -515.85781 0 818500 -515.85941 -515.85941 -25.398218 -20.377251 -7.461659 -48.355746 -515.85941 0 818600 -515.85945 -515.85945 0.38789087 2.2537032 -0.15795561 -0.93207499 -515.85945 0 818700 -515.85945 -515.85945 -0.0031112448 -0.088941671 -0.13567381 0.21528174 -515.85945 0 818800 -515.85945 -515.85945 2.8113715e-05 -0.00010448358 -2.7435659e-05 0.00021626038 -515.85945 0 818801 -515.85945 -515.85945 0.0017108871 -0.0041779759 0.014879182 -0.005568545 -515.85945 0 Loop time of 0.613849 on 1 procs for 366 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.857805584 -515.859449167 -515.859449167 Force two-norm initial, final = 0.551361 1.35116e-05 Force max component initial, final = 0.449079 1.17632e-05 Final line search alpha, max atom move = 1 1.17632e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45668 | 0.45668 | 0.45668 | 0.0 | 74.40 Neigh | 0.086722 | 0.086722 | 0.086722 | 0.0 | 14.13 Comm | 0.011839 | 0.011839 | 0.011839 | 0.0 | 1.93 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.07 Other | | 0.05811 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 818801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818801 -515.9149 -515.9149 -244.86454 266.80572 -327.98874 -673.4106 -515.9149 0 818900 -515.91684 -515.91684 -8.6479048 -4.8178609 4.5508132 -25.676667 -515.91684 0 819000 -515.91684 -515.91684 -0.58586304 -0.86299305 -1.6489326 0.75433656 -515.91684 0 819100 -515.91684 -515.91684 0.80750939 0.1694511 1.3841631 0.86891395 -515.91684 0 819200 -515.91684 -515.91684 -0.014940784 0.0010547919 0.058367334 -0.10424448 -515.91684 0 819300 -515.91684 -515.91684 -0.15430588 -0.10169024 -0.17376141 -0.18746598 -515.91684 0 819400 -515.91684 -515.91684 -0.013715545 -0.015601155 -0.011982421 -0.01356306 -515.91684 0 819441 -515.91684 -515.91684 0.006905473 0.0080809614 0.0057948868 0.0068405708 -515.91684 0 Loop time of 1.03836 on 1 procs for 640 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.914901643 -515.916843035 -515.916843035 Force two-norm initial, final = 0.662132 9.80633e-06 Force max component initial, final = 0.532352 6.38617e-06 Final line search alpha, max atom move = 1 6.38617e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87257 | 0.87257 | 0.87257 | 0.0 | 84.03 Neigh | 0.062557 | 0.062557 | 0.062557 | 0.0 | 6.02 Comm | 0.03433 | 0.03433 | 0.03433 | 0.0 | 3.31 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.06 Other | | 0.06816 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 819441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819441 -515.96877 -515.96877 -205.67935 357.58332 -364.21459 -610.40679 -515.96877 0 819500 -515.97036 -515.97036 22.433272 30.040225 -41.978447 79.238037 -515.97036 0 819600 -515.97041 -515.97041 -13.252817 -14.125041 -12.600952 -13.03246 -515.97041 0 819700 -515.97041 -515.97041 0.052995232 0.17948876 0.091169308 -0.11167238 -515.97041 0 819800 -515.97041 -515.97041 0.0052523607 -0.0053414105 -0.0068059039 0.027904397 -515.97041 0 819828 -515.97041 -515.97041 -0.0083885202 -0.021850543 0.0054349718 -0.0087499894 -515.97041 0 Loop time of 0.385491 on 1 procs for 387 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 = -515.968772798 -515.970407436 -515.970407436 Force two-norm initial, final = 0.656873 1.92195e-05 Force max component initial, final = 0.48246 1.72644e-05 Final line search alpha, max atom move = 1 1.72644e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31468 | 0.31468 | 0.31468 | 0.0 | 81.63 Neigh | 0.027858 | 0.027858 | 0.027858 | 0.0 | 7.23 Comm | 0.011699 | 0.011699 | 0.011699 | 0.0 | 3.03 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.10 Other | | 0.0308 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 819828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819828 -516.00937 -516.00937 -154.63145 402.06209 -383.94438 -482.01205 -516.00937 0 819900 -516.01035 -516.01035 8.437467 7.5832116 3.5123516 14.216838 -516.01035 0 820000 -516.01039 -516.01039 0.44973597 2.3903723 -0.9235826 -0.11758183 -516.01039 0 820100 -516.01039 -516.01039 -0.015997945 -0.025846579 0.079128256 -0.10127551 -516.01039 0 820200 -516.01039 -516.01039 -0.0026071043 -0.0023540684 -0.0031409138 -0.0023263307 -516.01039 0 820300 -516.01039 -516.01039 -6.1129097e-05 -2.1142882e-05 -4.8544368e-05 -0.00011370004 -516.01039 0 820400 -516.01039 -516.01039 7.5682273e-08 3.7747977e-07 -7.6983153e-07 6.1939858e-07 -516.01039 0 820437 -516.01039 -516.01039 4.4368474e-08 1.6589248e-08 3.9729446e-08 7.6786729e-08 -516.01039 0 Loop time of 0.679997 on 1 procs for 609 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.009373871 -516.01038968 -516.01038968 Force two-norm initial, final = 0.598601 7.87988e-11 Force max component initial, final = 0.380921 6.06864e-11 Final line search alpha, max atom move = 1 6.06864e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55447 | 0.55447 | 0.55447 | 0.0 | 81.54 Neigh | 0.04273 | 0.04273 | 0.04273 | 0.0 | 6.28 Comm | 0.017435 | 0.017435 | 0.017435 | 0.0 | 2.56 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.08 Other | | 0.06469 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820437 -516.02747 -516.02747 -50.716693 427.42633 -379.43702 -200.1394 -516.02747 0 820500 -516.02769 -516.02769 -3.0609641 -9.0573676 0.64527209 -0.77079687 -516.02769 0 820600 -516.0277 -516.0277 -1.6427784 -3.3176689 0.35765024 -1.9683164 -516.0277 0 820700 -516.0277 -516.0277 -0.5832711 -0.32779411 -1.0902309 -0.33178835 -516.0277 0 820800 -516.0277 -516.0277 -0.27467209 -0.17886944 -0.33516671 -0.30998013 -516.0277 0 820900 -516.0277 -516.0277 0.19351187 0.17509709 0.27666034 0.12877817 -516.0277 0 821000 -516.0277 -516.0277 -0.0005216101 -0.00025376358 0.00026340483 -0.0015744716 -516.0277 0 821094 -516.0277 -516.0277 1.4912042e-05 2.3553069e-05 -1.5538075e-05 3.6721132e-05 -516.0277 0 Loop time of 0.601758 on 1 procs for 657 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 = -516.0274741 -516.027695761 -516.027695761 Force two-norm initial, final = 0.481878 3.66818e-08 Force max component initial, final = 0.337742 2.90173e-08 Final line search alpha, max atom move = 1 2.90173e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52324 | 0.52324 | 0.52324 | 0.0 | 86.95 Neigh | 0.01037 | 0.01037 | 0.01037 | 0.0 | 1.72 Comm | 0.016701 | 0.016701 | 0.016701 | 0.0 | 2.78 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.10 Other | | 0.05073 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821094 -516.01275 -516.01275 64.084689 392.39954 -348.47458 148.32911 -516.01275 0 821100 -516.0129 -516.0129 -9.9241571 -13.679611 10.992682 -27.085542 -516.0129 0 821200 -516.01293 -516.01293 -0.6216616 0.33593488 -0.44354889 -1.7573708 -516.01293 0 821300 -516.01293 -516.01293 -0.019180328 0.11324693 -0.37005823 0.19927031 -516.01293 0 821400 -516.01293 -516.01293 0.073083031 0.097235827 0.01594499 0.10606828 -516.01293 0 821500 -516.01293 -516.01293 -0.021197965 -0.020819362 -0.019512756 -0.023261777 -516.01293 0 821600 -516.01293 -516.01293 6.4955092e-06 8.2789317e-05 -3.3561019e-05 -2.9741771e-05 -516.01293 0 821654 -516.01293 -516.01293 3.2091216e-09 -1.0414529e-09 -4.9198917e-10 1.1160807e-08 -516.01293 0 Loop time of 0.737929 on 1 procs for 560 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.012751279 -516.012928757 -516.012928757 Force two-norm initial, final = 0.434896 4.59488e-11 Force max component initial, final = 0.310052 1.01569e-11 Final line search alpha, max atom move = 1 1.01569e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6635 | 0.6635 | 0.6635 | 0.0 | 89.91 Neigh | 0.0082769 | 0.0082769 | 0.0082769 | 0.0 | 1.12 Comm | 0.015469 | 0.015469 | 0.015469 | 0.0 | 2.10 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.08 Other | | 0.05 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821654 -515.95944 -515.95944 187.02864 313.31219 -298.12619 545.89992 -515.95944 0 821700 -515.96087 -515.96087 -18.456072 -51.33087 -17.243891 13.206545 -515.96087 0 821800 -515.96091 -515.96091 -1.0843925 -4.1967294 0.7882918 0.15525992 -515.96091 0 821900 -515.96091 -515.96091 0.0084681801 -0.24153236 0.2483885 0.0185484 -515.96091 0 822000 -515.96091 -515.96091 0.0095289542 0.067837254 0.036843197 -0.076093589 -515.96091 0 822100 -515.96091 -515.96091 -0.0043003004 -0.004883177 -0.0047144913 -0.0033032328 -515.96091 0 822200 -515.96091 -515.96091 -0.0013214277 -0.00054347979 -0.0025585286 -0.00086227455 -515.96091 0 822300 -515.96091 -515.96091 -0.0002158673 -0.00023351873 -0.00025065583 -0.00016342735 -515.96091 0 822400 -515.96091 -515.96091 5.1256737e-07 -5.1015626e-06 3.1060398e-06 3.5332249e-06 -515.96091 0 822429 -515.96091 -515.96091 1.1914749e-07 -4.3715905e-07 7.6556473e-07 2.9036784e-08 -515.96091 0 Loop time of 0.762319 on 1 procs for 775 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 = -515.95943895 -515.96091462 -515.96091462 Force two-norm initial, final = 0.583051 7.00299e-10 Force max component initial, final = 0.431357 6.05103e-10 Final line search alpha, max atom move = 1 6.05103e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64424 | 0.64424 | 0.64424 | 0.0 | 84.51 Neigh | 0.019714 | 0.019714 | 0.019714 | 0.0 | 2.59 Comm | 0.021181 | 0.021181 | 0.021181 | 0.0 | 2.78 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.10 Other | | 0.07627 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822429 -515.87075 -515.87075 356.08861 238.38286 -215.97288 1045.8559 -515.87075 0 822500 -515.87511 -515.87511 0.16013552 -2.7898257 -12.157898 15.42813 -515.87511 0 822600 -515.87517 -515.87517 -1.2404099 -2.4479339 -1.7146849 0.44138905 -515.87517 0 822700 -515.87517 -515.87517 -0.073401029 0.20427544 -0.068244635 -0.3562339 -515.87517 0 822798 -515.87517 -515.87517 0.0014452098 -0.0027231572 0.0015054812 0.0055533056 -515.87517 0 Loop time of 0.541971 on 1 procs for 369 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.870748591 -515.875171827 -515.875171827 Force two-norm initial, final = 0.925875 1.36681e-05 Force max component initial, final = 0.826524 4.38825e-06 Final line search alpha, max atom move = 1 4.38825e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44551 | 0.44551 | 0.44551 | 0.0 | 82.20 Neigh | 0.024607 | 0.024607 | 0.024607 | 0.0 | 4.54 Comm | 0.010919 | 0.010919 | 0.010919 | 0.0 | 2.01 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.07 Other | | 0.0605 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 822798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822798 -515.75698 -515.75698 525.89839 171.84443 -114.69316 1520.5439 -515.75698 0 822800 -515.75747 -515.75747 91.397023 239.70639 323.18164 -288.69696 -515.75747 0 822900 -515.76516 -515.76516 18.775179 13.406889 33.283462 9.6351857 -515.76516 0 823000 -515.76522 -515.76522 -0.4641698 -1.018299 -0.49506274 0.12085235 -515.76522 0 823100 -515.76523 -515.76523 2.5184061 1.832248 1.6862805 4.0366898 -515.76523 0 823200 -515.76523 -515.76523 -0.003329595 -0.010653939 -0.021509219 0.022174373 -515.76523 0 823300 -515.76523 -515.76523 -3.0334878e-06 -3.1721586e-06 -1.7566848e-06 -4.1716201e-06 -515.76523 0 823303 -515.76523 -515.76523 -5.1779457e-06 -1.3334158e-06 -8.0162897e-06 -6.1841315e-06 -515.76523 0 Loop time of 0.514995 on 1 procs for 505 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.75698207 -515.765227146 -515.765227146 Force two-norm initial, final = 1.29265 1.19277e-08 Force max component initial, final = 1.20197 6.33945e-09 Final line search alpha, max atom move = 1 6.33945e-09 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4139 | 0.4139 | 0.4139 | 0.0 | 80.37 Neigh | 0.043187 | 0.043187 | 0.043187 | 0.0 | 8.39 Comm | 0.015978 | 0.015978 | 0.015978 | 0.0 | 3.10 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.10 Other | | 0.04129 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 823303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823303 -515.63206 -515.63206 598.199 46.488368 -64.1501 1812.2587 -515.63206 0 823400 -515.6429 -515.6429 -52.499493 -32.04717 -65.360909 -60.0904 -515.6429 0 823500 -515.64298 -515.64298 1.5625469 6.5473588 -1.7833439 -0.076374268 -515.64298 0 823600 -515.64298 -515.64298 0.77849784 0.84470807 0.12351537 1.3672701 -515.64298 0 823700 -515.64298 -515.64298 1.0085804 1.7713059 0.94798184 0.30645355 -515.64298 0 823800 -515.64298 -515.64298 0.14590284 0.49041413 0.0012846356 -0.053990239 -515.64298 0 823900 -515.64298 -515.64298 0.014951652 0.041693731 0.00079593488 0.0023652895 -515.64298 0 823989 -515.64298 -515.64298 -0.00029091567 -0.00033328102 -0.00020951671 -0.00032994928 -515.64298 0 Loop time of 0.900074 on 1 procs for 686 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.632059605 -515.642977578 -515.642977578 Force two-norm initial, final = 1.52293 8.41303e-07 Force max component initial, final = 1.43313 2.63713e-07 Final line search alpha, max atom move = 1 2.63713e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72567 | 0.72567 | 0.72567 | 0.0 | 80.62 Neigh | 0.06278 | 0.06278 | 0.06278 | 0.0 | 6.97 Comm | 0.021495 | 0.021495 | 0.021495 | 0.0 | 2.39 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.016804 | 0.016804 | 0.016804 | 0.0 | 1.87 Other | | 0.07319 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 823989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823989 -515.50576 -515.50576 617.34309 -30.161442 -22.460901 1904.6516 -515.50576 0 824000 -515.51505 -515.51505 -34.165018 167.90351 -185.94272 -84.455841 -515.51505 0 824100 -515.51718 -515.51718 -0.49017052 27.142232 -23.789297 -4.8234468 -515.51718 0 824200 -515.51721 -515.51721 0.69511691 0.84866179 0.91604015 0.32064878 -515.51721 0 824300 -515.51721 -515.51721 -1.1576637 -1.2333501 -0.96437327 -1.2752677 -515.51721 0 824400 -515.51721 -515.51721 0.43152581 1.7590928 0.18143153 -0.64594688 -515.51721 0 824500 -515.51721 -515.51721 0.12815616 0.28329705 -0.0093318874 0.11050333 -515.51721 0 824600 -515.51721 -515.51721 0.13994629 -0.2388861 0.33570187 0.3230231 -515.51721 0 824700 -515.51721 -515.51721 0.0017414906 -0.016408076 0.016679907 0.0049526417 -515.51721 0 824800 -515.51721 -515.51721 -0.00051104463 -0.00096960603 -0.0036931806 0.0031296528 -515.51721 0 824900 -515.51721 -515.51721 4.5969126e-07 -1.0569196e-05 9.845405e-06 2.1028653e-06 -515.51721 0 825000 -515.51721 -515.51721 1.9850074e-08 -1.16264e-08 3.0531244e-08 4.0645378e-08 -515.51721 0 825040 -515.51721 -515.51721 9.52352e-09 1.0400744e-08 5.614484e-09 1.2555332e-08 -515.51721 0 Loop time of 1.14392 on 1 procs for 1051 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.50575564 -515.517206462 -515.517206462 Force two-norm initial, final = 1.59854 1.54011e-11 Force max component initial, final = 1.50686 9.93192e-12 Final line search alpha, max atom move = 1 9.93192e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97573 | 0.97573 | 0.97573 | 0.0 | 85.30 Neigh | 0.031502 | 0.031502 | 0.031502 | 0.0 | 2.75 Comm | 0.029092 | 0.029092 | 0.029092 | 0.0 | 2.54 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.09 Other | | 0.1063 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 825040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825040 -515.38507 -515.38507 640.33851 -43.440141 37.369724 1927.0859 -515.38507 0 825100 -515.39617 -515.39617 -112.76919 40.281425 -216.44881 -162.14018 -515.39617 0 825200 -515.39645 -515.39645 17.604399 42.614551 16.896374 -6.6977272 -515.39645 0 825300 -515.39646 -515.39646 -1.3884597 -6.5175125 -2.2484028 4.6005361 -515.39646 0 825400 -515.39647 -515.39647 0.80315 1.0615966 1.2942114 0.053641928 -515.39647 0 825500 -515.39647 -515.39647 0.79637294 0.32070386 1.2673432 0.80107179 -515.39647 0 825600 -515.39647 -515.39647 0.13619755 0.15326976 0.039806388 0.21551651 -515.39647 0 825700 -515.39647 -515.39647 0.22276808 0.29514037 -0.032323375 0.40548723 -515.39647 0 825800 -515.39647 -515.39647 0.0029453962 0.00083303042 0.00072195362 0.0072812045 -515.39647 0 825823 -515.39647 -515.39647 -0.023115039 -0.025641754 -0.015043462 -0.028659902 -515.39647 0 Loop time of 0.798141 on 1 procs for 783 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 = -515.385071605 -515.39646565 -515.39646565 Force two-norm initial, final = 1.61462 3.29382e-05 Force max component initial, final = 1.52529 2.26824e-05 Final line search alpha, max atom move = 1 2.26824e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65671 | 0.65671 | 0.65671 | 0.0 | 82.28 Neigh | 0.051454 | 0.051454 | 0.051454 | 0.0 | 6.45 Comm | 0.023747 | 0.023747 | 0.023747 | 0.0 | 2.98 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.10 Other | | 0.06526 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 127 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 : 825823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825823 -515.27651 -515.27651 587.28202 -106.20921 54.052942 1814.0023 -515.27651 0 825900 -515.28632 -515.28632 20.866583 -47.437301 37.892967 72.144083 -515.28632 0 826000 -515.28642 -515.28642 0.900106 0.89876454 0.98659607 0.81495738 -515.28642 0 826100 -515.28642 -515.28642 0.071726329 -0.74169919 0.74173021 0.21514796 -515.28642 0 826200 -515.28642 -515.28642 -0.24933945 0.029145297 -0.45734021 -0.31982345 -515.28642 0 826300 -515.28642 -515.28642 -0.00029732558 0.0017121494 -0.0010010937 -0.0016030324 -515.28642 0 826379 -515.28642 -515.28642 0.00092345793 0.0030029533 -0.0021776591 0.0019450796 -515.28642 0 Loop time of 0.744348 on 1 procs for 556 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.276511352 -515.286418181 -515.286418181 Force two-norm initial, final = 1.52028 3.33624e-06 Force max component initial, final = 1.43647 2.37934e-06 Final line search alpha, max atom move = 1 2.37934e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60791 | 0.60791 | 0.60791 | 0.0 | 81.67 Neigh | 0.058023 | 0.058023 | 0.058023 | 0.0 | 7.80 Comm | 0.016963 | 0.016963 | 0.016963 | 0.0 | 2.28 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.07 Other | | 0.06082 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 826379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826379 -515.31021 -515.31021 -102.51113 -15.232186 37.701985 -330.00319 -515.31021 0 826400 -515.31054 -515.31054 -35.543667 48.566281 -95.502289 -59.694992 -515.31054 0 826500 -515.31059 -515.31059 4.0915707 1.9276944 7.9084971 2.4385207 -515.31059 0 826600 -515.31059 -515.31059 -0.2188576 0.26535156 -1.7495919 0.82766749 -515.31059 0 826700 -515.31059 -515.31059 -0.36060465 -0.75589775 0.38484057 -0.71075678 -515.31059 0 826800 -515.31059 -515.31059 -0.0047664859 -0.023538966 0.010397173 -0.0011576652 -515.31059 0 Loop time of 0.489414 on 1 procs for 421 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.310211441 -515.310589952 -515.310589952 Force two-norm initial, final = 0.278513 2.2775e-05 Force max component initial, final = 0.261438 1.86465e-05 Final line search alpha, max atom move = 1 1.86465e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3826 | 0.3826 | 0.3826 | 0.0 | 78.18 Neigh | 0.033706 | 0.033706 | 0.033706 | 0.0 | 6.89 Comm | 0.013233 | 0.013233 | 0.013233 | 0.0 | 2.70 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.09 Other | | 0.05937 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 826800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826800 -515.20461 -515.20461 480.98755 -157.99075 5.2363299 1595.7171 -515.20461 0 826900 -515.21222 -515.21222 14.595488 27.36777 13.113464 3.3052305 -515.21222 0 827000 -515.21225 -515.21225 4.4538695 4.665329 4.1301671 4.5661125 -515.21225 0 827100 -515.21225 -515.21225 -0.47998196 0.30276244 0.035774135 -1.7784824 -515.21225 0 827200 -515.21225 -515.21225 -0.0087979589 -0.034603894 0.015889256 -0.0076792396 -515.21225 0 827300 -515.21225 -515.21225 -0.00061454327 -0.00086217542 -0.00049153716 -0.00048991721 -515.21225 0 827390 -515.21225 -515.21225 -1.7372595e-05 -3.4631487e-05 -9.9302828e-06 -7.5560141e-06 -515.21225 0 Loop time of 0.722612 on 1 procs for 590 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.20461424 -515.21225137 -515.21225137 Force two-norm initial, final = 1.33995 2.98129e-08 Force max component initial, final = 1.26406 2.74471e-08 Final line search alpha, max atom move = 1 2.74471e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61607 | 0.61607 | 0.61607 | 0.0 | 85.26 Neigh | 0.033433 | 0.033433 | 0.033433 | 0.0 | 4.63 Comm | 0.017159 | 0.017159 | 0.017159 | 0.0 | 2.37 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.08 Other | | 0.05527 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827390 -515.12045 -515.12045 432.42383 -131.33497 18.255954 1410.3505 -515.12045 0 827400 -515.12522 -515.12522 99.961507 50.674068 162.37152 86.838935 -515.12522 0 827500 -515.12635 -515.12635 -1.7122306 12.327333 -28.329741 10.865716 -515.12635 0 827600 -515.1264 -515.1264 -4.6206575 -3.6959507 -6.4922495 -3.6737723 -515.1264 0 827700 -515.1264 -515.1264 -3.7399747 -5.126276 -3.3148255 -2.7788225 -515.1264 0 827800 -515.1264 -515.1264 -0.409655 -0.57934157 -0.054750024 -0.59487341 -515.1264 0 827900 -515.1264 -515.1264 -0.34726636 -0.17285782 -0.41748445 -0.45145681 -515.1264 0 828000 -515.1264 -515.1264 -0.022511979 -0.0033713292 -0.018754512 -0.045410095 -515.1264 0 828084 -515.1264 -515.1264 -0.062954476 -0.005897128 -0.10581993 -0.077146369 -515.1264 0 Loop time of 0.818983 on 1 procs for 694 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.120454751 -515.126399737 -515.126399737 Force two-norm initial, final = 1.18288 0.000115406 Force max component initial, final = 1.11764 8.3885e-05 Final line search alpha, max atom move = 1 8.3885e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65379 | 0.65379 | 0.65379 | 0.0 | 79.83 Neigh | 0.052543 | 0.052543 | 0.052543 | 0.0 | 6.42 Comm | 0.021775 | 0.021775 | 0.021775 | 0.0 | 2.66 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.09 Other | | 0.09002 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 116 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828084 -515.04999 -515.04999 378.87782 -89.139171 26.765685 1199.007 -515.04999 0 828100 -515.05365 -515.05365 -27.486525 -65.335911 -29.927153 12.803489 -515.05365 0 828200 -515.0543 -515.0543 10.088588 26.385367 7.7712442 -3.8908482 -515.0543 0 828300 -515.05431 -515.05431 0.2141587 0.13423478 0.24228178 0.26595954 -515.05431 0 828400 -515.05431 -515.05431 0.079666853 0.16132268 0.11681653 -0.039138645 -515.05431 0 828500 -515.05431 -515.05431 0.062538413 -0.053896775 0.086404989 0.15510702 -515.05431 0 828564 -515.05431 -515.05431 0.0014564652 0.0026896879 0.0039177886 -0.0022380809 -515.05431 0 Loop time of 0.606773 on 1 procs for 480 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.04999436 -515.054305989 -515.054305989 Force two-norm initial, final = 1.00381 9.28652e-06 Force max component initial, final = 0.950489 3.10666e-06 Final line search alpha, max atom move = 1 3.10666e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51259 | 0.51259 | 0.51259 | 0.0 | 84.48 Neigh | 0.039291 | 0.039291 | 0.039291 | 0.0 | 6.48 Comm | 0.014974 | 0.014974 | 0.014974 | 0.0 | 2.47 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.07 Other | | 0.03934 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 828564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828564 -514.99376 -514.99376 325.23064 -33.437385 32.754422 976.37488 -514.99376 0 828600 -514.99648 -514.99648 -2.805212 -12.296939 -8.7555618 12.636865 -514.99648 0 828700 -514.99664 -514.99664 -0.49892393 -0.40483729 -0.24926975 -0.84266474 -514.99664 0 828800 -514.99664 -514.99664 -0.68687434 -0.49458576 -0.34442965 -1.2216076 -514.99664 0 828900 -514.99664 -514.99664 -0.15311634 -0.24001683 0.062620214 -0.2819524 -514.99664 0 829000 -514.99664 -514.99664 -0.0018467692 -0.00092957603 3.368181e-05 -0.0046444134 -514.99664 0 829100 -514.99664 -514.99664 -0.0016088848 0.0022495521 -0.0076664849 0.00059027862 -514.99664 0 829200 -514.99664 -514.99664 -2.4546835e-05 -6.2215174e-05 -1.953687e-06 -9.4716456e-06 -514.99664 0 829300 -514.99664 -514.99664 -8.3022637e-09 1.8712534e-07 -2.7022186e-07 5.8189726e-08 -514.99664 0 829332 -514.99664 -514.99664 -1.0947806e-07 -4.7373375e-08 -1.3519687e-07 -1.4586394e-07 -514.99664 0 Loop time of 0.804284 on 1 procs for 768 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.993755303 -514.996639693 -514.996639693 Force two-norm initial, final = 0.815716 1.63059e-10 Force max component initial, final = 0.77424 1.15664e-10 Final line search alpha, max atom move = 1 1.15664e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66088 | 0.66088 | 0.66088 | 0.0 | 82.17 Neigh | 0.030939 | 0.030939 | 0.030939 | 0.0 | 3.85 Comm | 0.037825 | 0.037825 | 0.037825 | 0.0 | 4.70 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.10 Other | | 0.0737 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 829332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829332 -514.95207 -514.95207 275.29265 35.647098 37.546042 752.68481 -514.95207 0 829400 -514.95377 -514.95377 -12.670987 -19.681224 -5.997969 -12.333769 -514.95377 0 829500 -514.9538 -514.9538 0.75259207 -1.9675965 1.5008558 2.7245168 -514.9538 0 829600 -514.95381 -514.95381 -0.17079631 -0.26810386 -0.18000161 -0.064283469 -514.95381 0 829700 -514.95381 -514.95381 -0.03720674 -0.045723235 -0.027660565 -0.038236419 -514.95381 0 829800 -514.95381 -514.95381 -0.00010564211 -0.00011505898 -6.422723e-05 -0.00013764013 -514.95381 0 829856 -514.95381 -514.95381 -2.5237596e-06 6.6853457e-06 -1.4198424e-05 -5.8200436e-08 -514.95381 0 Loop time of 0.553813 on 1 procs for 524 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.952067905 -514.953805379 -514.953805379 Force two-norm initial, final = 0.629301 1.28447e-08 Force max component initial, final = 0.597018 1.12645e-08 Final line search alpha, max atom move = 1 1.12645e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46109 | 0.46109 | 0.46109 | 0.0 | 83.26 Neigh | 0.03405 | 0.03405 | 0.03405 | 0.0 | 6.15 Comm | 0.015616 | 0.015616 | 0.015616 | 0.0 | 2.82 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.10 Other | | 0.04244 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 829856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829856 -514.92545 -514.92545 196.27641 82.589361 -2.4258687 508.66573 -514.92545 0 829900 -514.92623 -514.92623 6.029962 -7.3390685 24.903224 0.52573038 -514.92623 0 830000 -514.92626 -514.92626 0.19181545 -1.1864142 0.53259174 1.2292688 -514.92626 0 830100 -514.92626 -514.92626 -0.61184971 -1.2981164 -0.27259302 -0.26483968 -514.92626 0 830200 -514.92626 -514.92626 -0.35400163 -0.44894376 -0.36282239 -0.25023873 -514.92626 0 830300 -514.92626 -514.92626 -0.071819948 -0.092735182 -0.076603286 -0.046121377 -514.92626 0 830400 -514.92626 -514.92626 -0.064386308 0.12150833 -0.14237839 -0.17228887 -514.92626 0 830455 -514.92626 -514.92626 0.03797609 0.051251792 0.059954235 0.0027222423 -514.92626 0 Loop time of 1.19274 on 1 procs for 599 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.925449742 -514.926257717 -514.926257717 Force two-norm initial, final = 0.429347 6.59886e-05 Force max component initial, final = 0.403557 4.75738e-05 Final line search alpha, max atom move = 1 4.75738e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99743 | 0.99743 | 0.99743 | 0.0 | 83.63 Neigh | 0.069673 | 0.069673 | 0.069673 | 0.0 | 5.84 Comm | 0.019319 | 0.019319 | 0.019319 | 0.0 | 1.62 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.06 Other | | 0.1055 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 830455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830455 -514.9125 -514.9125 52.018178 -43.960526 -22.28784 222.3029 -514.9125 0 830500 -514.91265 -514.91265 -2.467759 -6.8603151 4.2057245 -4.7486864 -514.91265 0 830600 -514.91266 -514.91266 0.38948487 0.74706499 0.36155065 0.059838972 -514.91266 0 830700 -514.91266 -514.91266 0.31034387 0.74161123 0.34014244 -0.15072206 -514.91266 0 830800 -514.91266 -514.91266 0.17073795 0.023014787 0.46715442 0.022044634 -514.91266 0 830900 -514.91266 -514.91266 0.01388365 0.039077521 0.070047225 -0.067473795 -514.91266 0 830986 -514.91266 -514.91266 0.0005736293 0.0040625842 -0.0019253266 -0.00041636974 -514.91266 0 Loop time of 0.651853 on 1 procs for 531 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 = -514.91249952 -514.912659886 -514.912659886 Force two-norm initial, final = 0.189787 4.25413e-06 Force max component initial, final = 0.176396 3.22385e-06 Final line search alpha, max atom move = 1 3.22385e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55113 | 0.55113 | 0.55113 | 0.0 | 84.55 Neigh | 0.020542 | 0.020542 | 0.020542 | 0.0 | 3.15 Comm | 0.018738 | 0.018738 | 0.018738 | 0.0 | 2.87 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.11 Other | | 0.06058 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830986 -514.91174 -514.91174 2.1896991 5.9272 -10.81869 11.460588 -514.91174 0 831000 -514.91174 -514.91174 0.40238772 0.62042536 0.48205161 0.10468617 -514.91174 0 831100 -514.91174 -514.91174 0.14103134 0.15895625 0.19292178 0.071215981 -514.91174 0 831200 -514.91174 -514.91174 0.091198379 0.097960303 0.19177794 -0.016143101 -514.91174 0 831300 -514.91174 -514.91174 0.011470449 0.013806797 0.019947302 0.00065724762 -514.91174 0 831400 -514.91174 -514.91174 0.0034876244 0.004786198 0.0034210624 0.0022556127 -514.91174 0 831500 -514.91174 -514.91174 -1.0934867e-06 -9.6545935e-07 -1.2959691e-06 -1.0190318e-06 -514.91174 0 831581 -514.91174 -514.91174 -1.169275e-08 1.2754738e-08 3.4521899e-08 -8.2354886e-08 -514.91174 0 Loop time of 0.786652 on 1 procs for 595 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.911742692 -514.911743238 -514.911743238 Force two-norm initial, final = 0.0137933 7.19506e-11 Force max component initial, final = 0.00909437 6.53513e-11 Final line search alpha, max atom move = 1 6.53513e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68275 | 0.68275 | 0.68275 | 0.0 | 86.79 Neigh | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.12 Comm | 0.027085 | 0.027085 | 0.027085 | 0.0 | 3.44 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.09 Other | | 0.075 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831581 -514.9234 -514.9234 -45.969298 55.382712 0.82990012 -194.12051 -514.9234 0 831600 -514.92351 -514.92351 14.693097 -16.661561 38.129735 22.611116 -514.92351 0 831700 -514.92352 -514.92352 -4.4577572 -5.0028529 -2.7155415 -5.6548772 -514.92352 0 831800 -514.92352 -514.92352 -0.8826158 -0.89299186 3.1959039 -4.9507594 -514.92352 0 831900 -514.92352 -514.92352 -0.40771788 -2.6923464 2.9042555 -1.4350628 -514.92352 0 832000 -514.92352 -514.92352 -0.067189564 -0.044633705 -0.44846777 0.29153278 -514.92352 0 832100 -514.92352 -514.92352 0.025690931 0.0017436626 0.042434899 0.032894232 -514.92352 0 832200 -514.92352 -514.92352 4.6829124e-05 4.6989191e-05 0.00031038076 -0.00021688259 -514.92352 0 832215 -514.92352 -514.92352 -1.0662641e-05 -4.5776223e-05 3.8667976e-05 -2.4879676e-05 -514.92352 0 Loop time of 0.871041 on 1 procs for 634 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.923397726 -514.923521856 -514.923521856 Force two-norm initial, final = 0.167822 7.49963e-08 Force max component initial, final = 0.154042 3.63226e-08 Final line search alpha, max atom move = 1 3.63226e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75498 | 0.75498 | 0.75498 | 0.0 | 86.68 Neigh | 0.011972 | 0.011972 | 0.011972 | 0.0 | 1.37 Comm | 0.021183 | 0.021183 | 0.021183 | 0.0 | 2.43 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.09 Other | | 0.08197 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 832215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832215 -514.9483 -514.9483 -168.9904 -39.986798 -16.799238 -450.18516 -514.9483 0 832300 -514.94896 -514.94896 4.3042752 4.710333 5.5033041 2.6991883 -514.94896 0 832400 -514.94897 -514.94897 -3.7943796 -1.9707601 -4.5760898 -4.8362889 -514.94897 0 832500 -514.94897 -514.94897 0.014855019 0.054612377 -0.01944745 0.0094001298 -514.94897 0 832511 -514.94897 -514.94897 -0.0075953935 -0.049571929 -0.012270665 0.039056413 -514.94897 0 Loop time of 0.38319 on 1 procs for 296 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.948302496 -514.948973516 -514.948973516 Force two-norm initial, final = 0.377096 6.89356e-05 Force max component initial, final = 0.357221 3.933e-05 Final line search alpha, max atom move = 1 3.933e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30627 | 0.30627 | 0.30627 | 0.0 | 79.93 Neigh | 0.031955 | 0.031955 | 0.031955 | 0.0 | 8.34 Comm | 0.011731 | 0.011731 | 0.011731 | 0.0 | 3.06 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.10 Other | | 0.03279 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 832511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832511 -514.98827 -514.98827 -257.42103 -35.644677 -58.144132 -678.47427 -514.98827 0 832600 -514.98979 -514.98979 2.0457384 25.088049 -9.2305267 -9.7203077 -514.98979 0 832700 -514.98982 -514.98982 -5.7986814 -6.9025429 -2.6098819 -7.8836193 -514.98982 0 832800 -514.98982 -514.98982 -0.67222047 -0.97940765 -1.1850969 0.1478431 -514.98982 0 832900 -514.98982 -514.98982 -0.033294553 -0.27561149 -0.17799205 0.35371988 -514.98982 0 832990 -514.98982 -514.98982 -0.0013518635 0.0042573034 -0.0059805303 -0.0023323637 -514.98982 0 Loop time of 0.787726 on 1 procs for 479 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.988268839 -514.989815927 -514.989815927 Force two-norm initial, final = 0.568788 6.25544e-06 Force max component initial, final = 0.53829 4.74386e-06 Final line search alpha, max atom move = 1 4.74386e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65305 | 0.65305 | 0.65305 | 0.0 | 82.90 Neigh | 0.039161 | 0.039161 | 0.039161 | 0.0 | 4.97 Comm | 0.016831 | 0.016831 | 0.016831 | 0.0 | 2.14 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.01 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.07 Other | | 0.07806 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832990 -515.04308 -515.04308 -295.24372 32.321289 -52.960359 -865.0921 -515.04308 0 833000 -515.04513 -515.04513 -23.331211 -44.334812 -38.816085 13.157264 -515.04513 0 833100 -515.04564 -515.04564 -4.9712134 -7.7903524 0.71153376 -7.8348216 -515.04564 0 833200 -515.04564 -515.04564 -0.68289032 -1.8212696 0.43227446 -0.65967581 -515.04564 0 833300 -515.04564 -515.04564 -0.43949072 -0.89745094 -0.82394608 0.40292487 -515.04564 0 833400 -515.04564 -515.04564 -0.0096649335 0.049508459 -0.025360885 -0.053142375 -515.04564 0 833500 -515.04564 -515.04564 1.6043996e-05 6.4104482e-06 1.9173661e-06 3.9804175e-05 -515.04564 0 833554 -515.04564 -515.04564 4.1663318e-07 -7.5209166e-06 5.0171198e-06 3.7536963e-06 -515.04564 0 Loop time of 0.615418 on 1 procs for 564 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 = -515.043078846 -515.045644909 -515.045644909 Force two-norm initial, final = 0.724189 1.13561e-08 Force max component initial, final = 0.686198 5.96392e-09 Final line search alpha, max atom move = 1 5.96392e-09 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50796 | 0.50796 | 0.50796 | 0.0 | 82.54 Neigh | 0.03739 | 0.03739 | 0.03739 | 0.0 | 6.08 Comm | 0.018128 | 0.018128 | 0.018128 | 0.0 | 2.95 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.10 Other | | 0.05118 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833554 -515.11227 -515.11227 -334.70584 86.724245 -47.128843 -1043.7129 -515.11227 0 833600 -515.11584 -515.11584 -65.405721 -85.262215 -28.635944 -82.319005 -515.11584 0 833700 -515.11608 -515.11608 -21.470253 -27.980412 -7.7505522 -28.679795 -515.11608 0 833800 -515.11609 -515.11609 0.56707024 0.42888233 0.93330749 0.33902092 -515.11609 0 833893 -515.11609 -515.11609 -0.0030442482 -0.001115581 -0.0049315878 -0.0030855758 -515.11609 0 Loop time of 0.377403 on 1 procs for 339 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 = -515.112271856 -515.116086659 -515.116086659 Force two-norm initial, final = 0.875855 1.23347e-05 Force max component initial, final = 0.827666 4.34163e-06 Final line search alpha, max atom move = 1 4.34163e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30354 | 0.30354 | 0.30354 | 0.0 | 80.43 Neigh | 0.031825 | 0.031825 | 0.031825 | 0.0 | 8.43 Comm | 0.011523 | 0.011523 | 0.011523 | 0.0 | 3.05 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.09 Other | | 0.03011 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 833893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833893 -515.1953 -515.1953 -373.82156 128.01152 -39.256721 -1210.2195 -515.1953 0 833900 -515.19886 -515.19886 22.44523 -40.549178 -76.867191 184.75206 -515.19886 0 834000 -515.20051 -515.20051 9.2992613 12.89511 6.2941182 8.7085561 -515.20051 0 834100 -515.20053 -515.20053 -0.98992396 -0.041270311 -1.5649962 -1.3635054 -515.20053 0 834200 -515.20053 -515.20053 0.058176672 0.07324728 -0.026995954 0.12827869 -515.20053 0 834244 -515.20053 -515.20053 0.055287686 0.070868344 0.043192053 0.05180266 -515.20053 0 Loop time of 0.528081 on 1 procs for 351 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.195297038 -515.200527548 -515.200527548 Force two-norm initial, final = 1.01777 0.000104344 Force max component initial, final = 0.959418 5.61578e-05 Final line search alpha, max atom move = 1 5.61578e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37372 | 0.37372 | 0.37372 | 0.0 | 70.77 Neigh | 0.076629 | 0.076629 | 0.076629 | 0.0 | 14.51 Comm | 0.013425 | 0.013425 | 0.013425 | 0.0 | 2.54 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.08 Other | | 0.06381 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834244 -515.29093 -515.29093 -447.01447 133.82053 -28.64921 -1446.2147 -515.29093 0 834300 -515.29754 -515.29754 3.4071996 36.495219 -132.20722 105.9336 -515.29754 0 834400 -515.29779 -515.29779 1.7394156 -1.0464299 1.1671741 5.0975026 -515.29779 0 834500 -515.29779 -515.29779 -1.7164141 -0.62905515 -3.022113 -1.498074 -515.29779 0 834600 -515.29779 -515.29779 0.16831571 5.5261728 -1.0539863 -3.9672394 -515.29779 0 834700 -515.29779 -515.29779 -0.068351858 -0.047586328 0.054297868 -0.21176711 -515.29779 0 834766 -515.29779 -515.29779 -0.022992357 0.045666887 -0.024407057 -0.090236902 -515.29779 0 Loop time of 0.66448 on 1 procs for 522 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.290929539 -515.297794238 -515.297794238 Force two-norm initial, final = 1.2095 9.58508e-05 Force max component initial, final = 1.14612 7.15188e-05 Final line search alpha, max atom move = 1 7.15188e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53937 | 0.53937 | 0.53937 | 0.0 | 81.17 Neigh | 0.062618 | 0.062618 | 0.062618 | 0.0 | 9.42 Comm | 0.01726 | 0.01726 | 0.01726 | 0.0 | 2.60 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.08 Other | | 0.04462 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 834766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834766 -515.39728 -515.39728 -539.27658 72.342432 -31.521726 -1658.6504 -515.39728 0 834800 -515.40566 -515.40566 -68.941109 -31.70614 -56.93776 -118.17943 -515.40566 0 834900 -515.40621 -515.40621 0.23372064 -1.1747706 -0.10713675 1.9830693 -515.40621 0 835000 -515.40622 -515.40622 0.068620295 0.58650407 0.49355072 -0.87419391 -515.40622 0 835100 -515.40622 -515.40622 0.050821724 -0.038399539 0.049991218 0.14087349 -515.40622 0 835200 -515.40622 -515.40622 -1.0217207e-05 0.00055287831 0.00092712741 -0.0015106573 -515.40622 0 835300 -515.40622 -515.40622 1.3406437e-07 1.8017464e-07 4.7393025e-08 1.7462545e-07 -515.40622 0 835324 -515.40622 -515.40622 2.2681749e-09 2.2802311e-08 -1.3113723e-08 -2.8840632e-09 -515.40622 0 Loop time of 0.61208 on 1 procs for 558 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 = -515.397278933 -515.406224449 -515.406224449 Force two-norm initial, final = 1.37953 2.89145e-11 Force max component initial, final = 1.31399 1.80539e-11 Final line search alpha, max atom move = 1 1.80539e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50076 | 0.50076 | 0.50076 | 0.0 | 81.81 Neigh | 0.042136 | 0.042136 | 0.042136 | 0.0 | 6.88 Comm | 0.018547 | 0.018547 | 0.018547 | 0.0 | 3.03 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.09 Other | | 0.04993 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835324 -515.51577 -515.51577 -697.22122 -42.066369 -64.942659 -1984.6546 -515.51577 0 835400 -515.52752 -515.52752 -46.552509 41.525728 -115.49881 -65.684448 -515.52752 0 835500 -515.52779 -515.52779 1.099417 -20.863991 10.317915 13.844327 -515.52779 0 835600 -515.52779 -515.52779 1.3097302 4.1704777 1.2363622 -1.4776494 -515.52779 0 835700 -515.5278 -515.5278 0.47093053 0.51671098 0.018108555 0.87797206 -515.5278 0 835800 -515.5278 -515.5278 0.10269518 0.57590115 -0.20663649 -0.061179128 -515.5278 0 835900 -515.5278 -515.5278 0.0019243413 0.0044186275 0.002704122 -0.0013497256 -515.5278 0 836000 -515.5278 -515.5278 0.00023282045 0.00064625488 0.00022116987 -0.00016896341 -515.5278 0 836100 -515.5278 -515.5278 1.8169071e-07 2.8809336e-08 3.4087843e-07 1.7538435e-07 -515.5278 0 836136 -515.5278 -515.5278 -2.3750102e-09 1.6069859e-09 -5.9974933e-09 -2.7345232e-09 -515.5278 0 Loop time of 1.41021 on 1 procs for 812 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.515773654 -515.527796103 -515.527796103 Force two-norm initial, final = 1.63969 1.42663e-11 Force max component initial, final = 1.57156 4.74666e-12 Final line search alpha, max atom move = 1 4.74666e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1269 | 1.1269 | 1.1269 | 0.0 | 79.91 Neigh | 0.094321 | 0.094321 | 0.094321 | 0.0 | 6.69 Comm | 0.044805 | 0.044805 | 0.044805 | 0.0 | 3.18 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.017035 | 0.017035 | 0.017035 | 0.0 | 1.21 Other | | 0.1269 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836136 -515.6456 -515.6456 -676.05234 -31.841439 -34.782775 -1961.5328 -515.6456 0 836200 -515.65723 -515.65723 -50.993912 -64.270662 -73.328845 -15.382229 -515.65723 0 836300 -515.65752 -515.65752 5.3642743 11.895676 3.3394395 0.85770761 -515.65752 0 836400 -515.65752 -515.65752 0.074319229 0.29864398 1.0745938 -1.1502801 -515.65752 0 836500 -515.65752 -515.65752 -0.4609009 -0.7249953 -0.088972987 -0.56873441 -515.65752 0 836600 -515.65752 -515.65752 -0.019439115 -0.012780589 -0.039541017 -0.0059957393 -515.65752 0 836665 -515.65752 -515.65752 0.00076105606 -0.00039185381 0.0076946239 -0.005019602 -515.65752 0 Loop time of 1.12101 on 1 procs for 529 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.645597257 -515.657521198 -515.657521198 Force two-norm initial, final = 1.62332 7.64971e-06 Force max component initial, final = 1.55239 6.0867e-06 Final line search alpha, max atom move = 1 6.0867e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91891 | 0.91891 | 0.91891 | 0.0 | 81.97 Neigh | 0.063018 | 0.063018 | 0.063018 | 0.0 | 5.62 Comm | 0.045588 | 0.045588 | 0.045588 | 0.0 | 4.07 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.05 Other | | 0.09282 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 836665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836665 -515.7744 -515.7744 -618.3315 -57.576824 30.406331 -1827.824 -515.7744 0 836700 -515.78406 -515.78406 -33.153533 -102.95242 5.6576377 -2.1658173 -515.78406 0 836800 -515.78485 -515.78485 -7.2283923 -9.9467421 -8.4019954 -3.3364395 -515.78485 0 836900 -515.78487 -515.78487 4.0556789 5.6907888 4.8333809 1.6428669 -515.78487 0 837000 -515.78488 -515.78488 4.1600321 6.2131934 2.4226096 3.8442932 -515.78488 0 837100 -515.78488 -515.78488 -0.019409985 -0.4868092 -1.1346084 1.5631877 -515.78488 0 837200 -515.78488 -515.78488 0.047325326 -0.087684547 -0.069308097 0.29896862 -515.78488 0 837300 -515.78488 -515.78488 -0.13265486 -0.3374384 -0.19349334 0.13296714 -515.78488 0 837400 -515.78488 -515.78488 -0.15550927 -0.24715804 -0.031319102 -0.18805068 -515.78488 0 837435 -515.78488 -515.78488 -0.0066351443 -0.0061793286 -0.0051030131 -0.0086230911 -515.78488 0 Loop time of 0.958677 on 1 procs for 770 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.774401262 -515.784876597 -515.784876597 Force two-norm initial, final = 1.51583 1.23651e-05 Force max component initial, final = 1.44583 6.82207e-06 Final line search alpha, max atom move = 1 6.82207e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78618 | 0.78618 | 0.78618 | 0.0 | 82.01 Neigh | 0.052835 | 0.052835 | 0.052835 | 0.0 | 5.51 Comm | 0.026585 | 0.026585 | 0.026585 | 0.0 | 2.77 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.09 Other | | 0.09206 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 837435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837435 -515.88988 -515.88988 -571.21782 -182.10559 61.698152 -1593.246 -515.88988 0 837500 -515.89769 -515.89769 -3.5805479 5.7383738 -33.351984 16.871966 -515.89769 0 837600 -515.8979 -515.8979 1.2470054 4.4795614 6.6752818 -7.4138271 -515.8979 0 837700 -515.8979 -515.8979 -0.80322363 0.34423616 -0.3147611 -2.4391459 -515.8979 0 837800 -515.8979 -515.8979 0.17532082 0.31604494 0.58410623 -0.3741887 -515.8979 0 837900 -515.8979 -515.8979 0.043507032 0.11615627 0.061808707 -0.047443875 -515.8979 0 838000 -515.8979 -515.8979 -0.056978257 0.048955485 -0.32252811 0.10263785 -515.8979 0 838100 -515.8979 -515.8979 0.020591855 -0.049335006 0.035489751 0.075620821 -515.8979 0 838200 -515.8979 -515.8979 -0.062201454 0.078677049 0.072399573 -0.33768098 -515.8979 0 838300 -515.8979 -515.8979 0.00038869054 0.00054290214 0.00070436967 -8.1200188e-05 -515.8979 0 838330 -515.8979 -515.8979 9.7326492e-06 -2.72727e-05 6.3985321e-05 -7.5146736e-06 -515.8979 0 Loop time of 1.17729 on 1 procs for 895 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.88987733 -515.897904242 -515.897904242 Force two-norm initial, final = 1.33123 1.50475e-07 Force max component initial, final = 1.25972 5.05693e-08 Final line search alpha, max atom move = 1 5.05693e-08 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94179 | 0.94179 | 0.94179 | 0.0 | 80.00 Neigh | 0.053316 | 0.053316 | 0.053316 | 0.0 | 4.53 Comm | 0.045536 | 0.045536 | 0.045536 | 0.0 | 3.87 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.09 Other | | 0.1354 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 838330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838330 -515.98046 -515.98046 -444.48094 -271.50402 142.62611 -1204.5649 -515.98046 0 838400 -515.98493 -515.98493 -100.88382 -168.7233 -33.749846 -100.17832 -515.98493 0 838500 -515.98502 -515.98502 1.9547816 1.378404 11.049808 -6.5638668 -515.98502 0 838600 -515.98502 -515.98502 0.52649018 0.36878295 1.6492249 -0.43853734 -515.98502 0 838700 -515.98502 -515.98502 -0.040448272 -0.038901022 -0.044847759 -0.037596035 -515.98502 0 838800 -515.98502 -515.98502 -7.460102e-05 -2.1043983e-05 -0.00013078368 -7.1975402e-05 -515.98502 0 838900 -515.98502 -515.98502 5.4160495e-08 5.6848767e-08 1.7824907e-08 8.7807812e-08 -515.98502 0 838999 -515.98502 -515.98502 1.8599564e-08 1.5745192e-08 3.3588414e-08 6.4650871e-09 -515.98502 0 Loop time of 0.862877 on 1 procs for 669 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.980461742 -515.9850205 -515.9850205 Force two-norm initial, final = 1.02987 3.13834e-11 Force max component initial, final = 0.952037 2.65368e-11 Final line search alpha, max atom move = 1 2.65368e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72498 | 0.72498 | 0.72498 | 0.0 | 84.02 Neigh | 0.040686 | 0.040686 | 0.040686 | 0.0 | 4.72 Comm | 0.021036 | 0.021036 | 0.021036 | 0.0 | 2.44 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.08 Other | | 0.07536 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 838999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838999 -516.03432 -516.03432 -269.37119 -347.13151 241.53849 -702.52055 -516.03432 0 839000 -516.03442 -516.03442 182.99249 123.49754 337.15983 88.320084 -516.03442 0 839100 -516.03586 -516.03586 -1.1489805 -0.061517141 -1.6909058 -1.6945185 -516.03586 0 839200 -516.03586 -516.03586 -0.4534897 -1.0203157 -0.39979592 0.059642542 -516.03586 0 839300 -516.03586 -516.03586 -0.069519443 -0.30833888 -0.13605161 0.23583216 -516.03586 0 839400 -516.03586 -516.03586 -0.010178241 -0.18224942 0.33163395 -0.17991926 -516.03586 0 839475 -516.03586 -516.03586 0.014130901 0.013199584 0.016228901 0.012964218 -516.03586 0 Loop time of 0.754193 on 1 procs for 476 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.034323452 -516.035862405 -516.035862405 Force two-norm initial, final = 0.672729 1.95003e-05 Force max component initial, final = 0.555085 1.2819e-05 Final line search alpha, max atom move = 1 1.2819e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66414 | 0.66414 | 0.66414 | 0.0 | 88.06 Neigh | 0.022292 | 0.022292 | 0.022292 | 0.0 | 2.96 Comm | 0.016463 | 0.016463 | 0.016463 | 0.0 | 2.18 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.08 Other | | 0.05061 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839475 -516.0467 -516.0467 -83.494999 -411.36823 325.55392 -164.67068 -516.0467 0 839500 -516.04682 -516.04682 0.66773811 -9.2122801 1.4600049 9.7554895 -516.04682 0 839600 -516.04683 -516.04683 -0.31228957 -0.29509123 -0.17954261 -0.46223487 -516.04683 0 839700 -516.04683 -516.04683 0.0057193346 0.0045713803 -0.021213066 0.033799689 -516.04683 0 839800 -516.04683 -516.04683 6.5139935e-05 -0.00025496942 0.00012154 0.00032884922 -516.04683 0 839900 -516.04683 -516.04683 1.4291323e-09 1.459512e-08 -3.7553713e-08 2.724599e-08 -516.04683 0 839927 -516.04683 -516.04683 1.351521e-07 6.5873271e-08 1.2835939e-07 2.1122365e-07 -516.04683 0 Loop time of 0.549091 on 1 procs for 452 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.046699743 -516.046827403 -516.046827403 Force two-norm initial, final = 0.436248 2.06108e-10 Force max component initial, final = 0.324982 1.66867e-10 Final line search alpha, max atom move = 1 1.66867e-10 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47497 | 0.47497 | 0.47497 | 0.0 | 86.50 Neigh | 0.0066464 | 0.0066464 | 0.0066464 | 0.0 | 1.21 Comm | 0.015459 | 0.015459 | 0.015459 | 0.0 | 2.82 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.11 Other | | 0.05129 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 839927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839927 -516.02168 -516.02168 88.007258 -442.69475 381.66556 325.05097 -516.02168 0 840000 -516.02208 -516.02208 -4.1035568 15.862013 -2.7795825 -25.393101 -516.02208 0 840100 -516.02208 -516.02208 0.66262279 -0.42755818 2.0965701 0.31885648 -516.02208 0 840200 -516.02208 -516.02208 0.19660059 0.32635937 0.11113513 0.15230726 -516.02208 0 840300 -516.02208 -516.02208 -0.00022066625 0.0060605246 -0.00049708303 -0.0062254403 -516.02208 0 840319 -516.02208 -516.02208 0.003708673 0.0040776469 0.0049446383 0.0021037339 -516.02208 0 Loop time of 0.475261 on 1 procs for 392 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.021681179 -516.022082866 -516.022082866 Force two-norm initial, final = 0.535739 1.3204e-05 Force max component initial, final = 0.349713 3.90559e-06 Final line search alpha, max atom move = 1 3.90559e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40658 | 0.40658 | 0.40658 | 0.0 | 85.55 Neigh | 0.011658 | 0.011658 | 0.011658 | 0.0 | 2.45 Comm | 0.013351 | 0.013351 | 0.013351 | 0.0 | 2.81 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.11 Other | | 0.04309 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 840319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840319 -515.96986 -515.96986 224.2551 -429.98414 403.73072 699.01874 -515.96986 0 840400 -515.97137 -515.97137 -1.4492346 5.3592381 -6.6980507 -3.0088911 -515.97137 0 840500 -515.97138 -515.97138 5.7689986 6.1256315 4.8754319 6.3059326 -515.97138 0 840600 -515.97138 -515.97138 0.071827577 -0.0053322134 0.060347738 0.16046721 -515.97138 0 840700 -515.97138 -515.97138 0.092467805 0.089362467 0.13445081 0.053590136 -515.97138 0 840778 -515.97138 -515.97138 8.7855793e-06 3.4118356e-05 6.1429489e-05 -6.9191107e-05 -515.97138 0 Loop time of 0.760487 on 1 procs for 459 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.969859581 -515.971384441 -515.971384441 Force two-norm initial, final = 0.746161 1.39852e-07 Force max component initial, final = 0.552229 5.46569e-08 Final line search alpha, max atom move = 1 5.46569e-08 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64955 | 0.64955 | 0.64955 | 0.0 | 85.41 Neigh | 0.02609 | 0.02609 | 0.02609 | 0.0 | 3.43 Comm | 0.01536 | 0.01536 | 0.01536 | 0.0 | 2.02 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.07 Other | | 0.06885 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 840778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840778 -515.90394 -515.90394 316.29415 -373.38951 394.25617 928.01579 -515.90394 0 840800 -515.90619 -515.90619 43.77293 59.374385 14.989913 56.954491 -515.90619 0 840900 -515.90648 -515.90648 -2.8003362 -12.02545 2.1515174 1.4729237 -515.90648 0 841000 -515.90648 -515.90648 -0.1056811 -0.5175677 1.6330224 -1.432498 -515.90648 0 841100 -515.90648 -515.90648 -0.040998895 -0.017409664 -0.095132732 -0.010454288 -515.90648 0 841200 -515.90648 -515.90648 -0.0031305645 -0.0031975386 -0.0032060675 -0.0029880874 -515.90648 0 841241 -515.90648 -515.90648 0.0004512905 -0.00035237554 0.0014874213 0.00021882574 -515.90648 0 Loop time of 0.677351 on 1 procs for 463 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.903944241 -515.906484574 -515.906484574 Force two-norm initial, final = 0.883743 1.22482e-06 Force max component initial, final = 0.733236 1.17531e-06 Final line search alpha, max atom move = 1 1.17531e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54959 | 0.54959 | 0.54959 | 0.0 | 81.14 Neigh | 0.064148 | 0.064148 | 0.064148 | 0.0 | 9.47 Comm | 0.016306 | 0.016306 | 0.016306 | 0.0 | 2.41 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.08 Other | | 0.04666 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 65 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841241 -515.83531 -515.83531 366.70934 -279.49835 361.17045 1018.4559 -515.83531 0 841300 -515.83821 -515.83821 -5.5177667 3.4362504 -21.132974 1.1434233 -515.83821 0 841400 -515.83826 -515.83826 -0.63763095 -0.70136835 -0.56271247 -0.64881202 -515.83826 0 841500 -515.83826 -515.83826 -0.53985006 -0.56769097 -0.038813104 -1.0130461 -515.83826 0 841600 -515.83826 -515.83826 0.036668253 -2.2888616 1.6103116 0.7885547 -515.83826 0 841700 -515.83827 -515.83827 -0.20049023 -0.19366275 -0.1588419 -0.24896605 -515.83827 0 841800 -515.83827 -515.83827 0.0060889833 -0.12061703 0.10548538 0.033398598 -515.83827 0 841900 -515.83827 -515.83827 0.016355767 0.06161458 0.0041987091 -0.016745988 -515.83827 0 842000 -515.83827 -515.83827 0.018344863 0.0092923519 0.027239859 0.018502379 -515.83827 0 Loop time of 0.806242 on 1 procs for 759 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.835307365 -515.83826506 -515.83826506 Force two-norm initial, final = 0.920337 2.74216e-05 Force max component initial, final = 0.804848 2.15298e-05 Final line search alpha, max atom move = 1 2.15298e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68075 | 0.68075 | 0.68075 | 0.0 | 84.44 Neigh | 0.031955 | 0.031955 | 0.031955 | 0.0 | 3.96 Comm | 0.023273 | 0.023273 | 0.023273 | 0.0 | 2.89 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.10 Other | | 0.06932 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842000 -515.77265 -515.77265 385.91336 -155.04983 314.23785 998.55204 -515.77265 0 842100 -515.77541 -515.77541 -7.9159728 -6.0520513 4.8883724 -22.584239 -515.77541 0 842200 -515.77542 -515.77542 -0.97819463 0.86728176 2.3751857 -6.1770514 -515.77542 0 842300 -515.77542 -515.77542 2.478009 5.3310578 0.378663 1.7243062 -515.77542 0 842400 -515.77542 -515.77542 0.74937561 0.81075907 1.9467435 -0.5093757 -515.77542 0 842500 -515.77542 -515.77542 -0.0016691032 -0.0066288064 -0.0014657621 0.0030872588 -515.77542 0 842600 -515.77542 -515.77542 -0.00056345394 -0.00064174776 -0.00050783255 -0.00054078149 -515.77542 0 842668 -515.77542 -515.77542 3.9562921e-06 -1.2945934e-06 3.556627e-06 9.6068426e-06 -515.77542 0 Loop time of 0.764684 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.772646645 -515.775416493 -515.775416493 Force two-norm initial, final = 0.873596 8.77153e-09 Force max component initial, final = 0.789296 7.59329e-09 Final line search alpha, max atom move = 1 7.59329e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62818 | 0.62818 | 0.62818 | 0.0 | 82.15 Neigh | 0.046072 | 0.046072 | 0.046072 | 0.0 | 6.02 Comm | 0.023435 | 0.023435 | 0.023435 | 0.0 | 3.06 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.10 Other | | 0.06607 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 842668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842668 -515.72199 -515.72199 359.85904 -59.962046 253.1555 886.38366 -515.72199 0 842700 -515.72394 -515.72394 -124.78526 -38.908862 -223.22164 -112.22526 -515.72394 0 842800 -515.7241 -515.7241 -0.71141716 -0.86404712 -0.72070425 -0.5495001 -515.7241 0 842900 -515.72411 -515.72411 -0.91734688 -1.375971 -0.043898964 -1.3321706 -515.72411 0 843000 -515.72411 -515.72411 0.10595194 0.14562818 0.19739924 -0.025171604 -515.72411 0 843100 -515.72411 -515.72411 -0.010139732 0.037238688 -0.0022476983 -0.065410184 -515.72411 0 843200 -515.72411 -515.72411 -0.00011700641 1.9640547e-05 0.00030881025 -0.00067947003 -515.72411 0 843300 -515.72411 -515.72411 -3.9607153e-06 -2.4184162e-06 -4.2274262e-06 -5.2363036e-06 -515.72411 0 843400 -515.72411 -515.72411 2.2180547e-08 2.8366823e-08 6.6930508e-09 3.1481768e-08 -515.72411 0 843410 -515.72411 -515.72411 6.6970523e-09 7.4226335e-09 -6.7512776e-10 1.3343651e-08 -515.72411 0 Loop time of 0.833474 on 1 procs for 742 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 = -515.721989001 -515.724105376 -515.724105376 Force two-norm initial, final = 0.761884 1.91159e-11 Force max component initial, final = 0.700804 1.05496e-11 Final line search alpha, max atom move = 1 1.05496e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71131 | 0.71131 | 0.71131 | 0.0 | 85.34 Neigh | 0.029551 | 0.029551 | 0.029551 | 0.0 | 3.55 Comm | 0.022756 | 0.022756 | 0.022756 | 0.0 | 2.73 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.09 Other | | 0.06892 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 843410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843410 -515.68477 -515.68477 275.97563 -49.897829 177.33633 700.4884 -515.68477 0 843500 -515.68603 -515.68603 14.108426 14.903212 1.5525221 25.869543 -515.68603 0 843600 -515.68604 -515.68604 -2.3911419 -1.9874134 -1.7319817 -3.4540307 -515.68604 0 843700 -515.68604 -515.68604 -0.0098520131 -0.016508673 -0.01498955 0.0019421839 -515.68604 0 843797 -515.68604 -515.68604 -5.1394531e-06 0.00010293928 0.00041929401 -0.00053765165 -515.68604 0 Loop time of 0.507088 on 1 procs for 387 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.684769292 -515.686035345 -515.686035345 Force two-norm initial, final = 0.595537 7.54829e-07 Force max component initial, final = 0.553955 4.25171e-07 Final line search alpha, max atom move = 1 4.25171e-07 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40943 | 0.40943 | 0.40943 | 0.0 | 80.74 Neigh | 0.025147 | 0.025147 | 0.025147 | 0.0 | 4.96 Comm | 0.013303 | 0.013303 | 0.013303 | 0.0 | 2.62 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.09 Other | | 0.05869 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 843797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843797 -515.66195 -515.66195 195.1528 -23.572977 114.01793 495.01346 -515.66195 0 843800 -515.66204 -515.66204 264.28204 190.47516 109.75731 492.61366 -515.66204 0 843900 -515.66253 -515.66253 -0.76549689 -1.0375342 -0.40335735 -0.8555991 -515.66253 0 844000 -515.66253 -515.66253 -0.89518079 1.4144411 -2.5043048 -1.5956786 -515.66253 0 844100 -515.66253 -515.66253 0.064566829 0.15528734 0.00030970378 0.038103448 -515.66253 0 844110 -515.66253 -515.66253 -0.084726424 0.00038615023 -0.21312944 -0.041435983 -515.66253 0 Loop time of 0.328682 on 1 procs for 313 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.661954136 -515.662527976 -515.662527976 Force two-norm initial, final = 0.415618 0.000181788 Force max component initial, final = 0.391533 0.000168598 Final line search alpha, max atom move = 1 0.000168598 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2746 | 0.2746 | 0.2746 | 0.0 | 83.55 Neigh | 0.017003 | 0.017003 | 0.017003 | 0.0 | 5.17 Comm | 0.0094786 | 0.0094786 | 0.0094786 | 0.0 | 2.88 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.10 Other | | 0.02719 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 844110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844110 -515.65205 -515.65205 97.471049 -31.082295 50.681219 272.81422 -515.65205 0 844200 -515.65218 -515.65218 -0.14416251 0.29140093 1.4799538 -2.2038423 -515.65218 0 844300 -515.65218 -515.65218 0.20068722 0.17583835 0.36523009 0.060993216 -515.65218 0 844400 -515.65218 -515.65218 0.095353005 -0.17193339 0.16768137 0.29031103 -515.65218 0 844411 -515.65218 -515.65218 -0.017869598 0.041219984 -0.095927292 0.001098513 -515.65218 0 Loop time of 0.382345 on 1 procs for 301 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.652046586 -515.6521796 -515.6521796 Force two-norm initial, final = 0.225049 0.000102025 Force max component initial, final = 0.215811 7.58889e-05 Final line search alpha, max atom move = 1 7.58889e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33514 | 0.33514 | 0.33514 | 0.0 | 87.65 Neigh | 0.0086186 | 0.0086186 | 0.0086186 | 0.0 | 2.25 Comm | 0.0090797 | 0.0090797 | 0.0090797 | 0.0 | 2.37 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.08 Other | | 0.02913 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 844411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844411 -515.65486 -515.65486 33.218925 50.982531 -10.139563 58.813808 -515.65486 0 844500 -515.65487 -515.65487 0.22934378 0.51250115 0.28192367 -0.10639348 -515.65487 0 844600 -515.65487 -515.65487 -0.01677874 0.21288939 -0.35532114 0.092095531 -515.65487 0 844700 -515.65487 -515.65487 -0.0047113226 0.006305466 -0.023148822 0.0027093877 -515.65487 0 844800 -515.65487 -515.65487 -6.0643468e-06 -3.4548145e-06 -1.1569014e-05 -3.1692124e-06 -515.65487 0 844813 -515.65487 -515.65487 8.043202e-05 0.00098831586 -0.00089918812 0.00015216831 -515.65487 0 Loop time of 0.428942 on 1 procs for 402 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 = -515.65485664 -515.654867082 -515.654867082 Force two-norm initial, final = 0.0646357 1.07004e-06 Force max component initial, final = 0.0465279 7.81865e-07 Final line search alpha, max atom move = 1 7.81865e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37389 | 0.37389 | 0.37389 | 0.0 | 87.17 Neigh | 0.0031581 | 0.0031581 | 0.0031581 | 0.0 | 0.74 Comm | 0.012056 | 0.012056 | 0.012056 | 0.0 | 2.81 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.10 Other | | 0.03931 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 844813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844813 -515.67033 -515.67033 -60.975462 71.166046 -76.740767 -177.35166 -515.67033 0 844900 -515.67054 -515.67054 -0.44572626 -1.6741225 -0.45748286 0.79442659 -515.67054 0 845000 -515.67054 -515.67054 0.61533811 -0.6107756 1.5826261 0.87416386 -515.67054 0 845100 -515.67054 -515.67054 0.05084541 0.094726772 0.033576015 0.024233442 -515.67054 0 845200 -515.67054 -515.67054 0.00010986696 -0.0011492835 0.0024557319 -0.00097684752 -515.67054 0 845300 -515.67054 -515.67054 2.327927e-05 3.9388055e-05 2.7820682e-05 2.6290725e-06 -515.67054 0 845384 -515.67054 -515.67054 -2.2327307e-08 -7.6379828e-09 -1.1127189e-08 -4.8216749e-08 -515.67054 0 Loop time of 0.687149 on 1 procs for 571 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.670329067 -515.670538328 -515.670538328 Force two-norm initial, final = 0.179114 4.49802e-11 Force max component initial, final = 0.140306 3.81455e-11 Final line search alpha, max atom move = 1 3.81455e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57946 | 0.57946 | 0.57946 | 0.0 | 84.33 Neigh | 0.0090413 | 0.0090413 | 0.0090413 | 0.0 | 1.32 Comm | 0.016704 | 0.016704 | 0.016704 | 0.0 | 2.43 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.09 Other | | 0.0812 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 845384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845384 -515.69986 -515.69986 -144.3906 54.869261 -130.23975 -357.80131 -515.69986 0 845400 -515.70047 -515.70047 43.063352 49.367565 9.8964687 69.926021 -515.70047 0 845500 -515.70054 -515.70054 -1.8680495 -4.6527567 12.8103 -13.761691 -515.70054 0 845600 -515.70054 -515.70054 0.038030846 -2.1065915 0.33133517 1.8893489 -515.70054 0 845700 -515.70054 -515.70054 1.0422657 0.83021576 0.47896289 1.8176185 -515.70054 0 845800 -515.70054 -515.70054 0.7314064 0.35256871 1.0411386 0.80051193 -515.70054 0 845900 -515.70054 -515.70054 0.10779305 0.2916194 -0.070462433 0.10222218 -515.70054 0 846000 -515.70054 -515.70054 0.015484666 0.0025884846 0.033466081 0.010399433 -515.70054 0 846100 -515.70054 -515.70054 -0.00078917025 -0.00059099092 -0.0019516532 0.00017513333 -515.70054 0 846107 -515.70054 -515.70054 0.057597164 0.10125546 0.030014187 0.041521843 -515.70054 0 Loop time of 0.934389 on 1 procs for 723 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.699860004 -515.700542724 -515.700542724 Force two-norm initial, final = 0.33044 9.0012e-05 Force max component initial, final = 0.283048 8.00898e-05 Final line search alpha, max atom move = 1 8.00898e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77548 | 0.77548 | 0.77548 | 0.0 | 82.99 Neigh | 0.065269 | 0.065269 | 0.065269 | 0.0 | 6.99 Comm | 0.024396 | 0.024396 | 0.024396 | 0.0 | 2.61 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.08 Other | | 0.06829 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 112 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846107 -515.74236 -515.74236 -214.23313 89.749063 -191.851 -540.59746 -515.74236 0 846200 -515.74367 -515.74367 8.6501447 18.941167 9.2711362 -2.2618696 -515.74367 0 846300 -515.74367 -515.74367 -0.046787396 -0.18149394 0.05259692 -0.011465166 -515.74367 0 846400 -515.74367 -515.74367 -0.34083151 -0.56910699 0.099686808 -0.55307435 -515.74367 0 846500 -515.74367 -515.74367 -0.013435089 -0.014233199 -0.011877857 -0.01419421 -515.74367 0 846600 -515.74367 -515.74367 9.6149894e-06 1.1054745e-05 1.0144676e-05 7.6455471e-06 -515.74367 0 846700 -515.74367 -515.74367 4.344669e-10 4.6554831e-08 -6.8010994e-08 2.2759563e-08 -515.74367 0 846734 -515.74367 -515.74367 5.5466778e-08 3.7416067e-08 8.8955329e-08 4.002894e-08 -515.74367 0 Loop time of 0.836159 on 1 procs for 627 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.742363174 -515.743670535 -515.743670535 Force two-norm initial, final = 0.491382 8.29398e-11 Force max component initial, final = 0.427604 7.03528e-11 Final line search alpha, max atom move = 1 7.03528e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72335 | 0.72335 | 0.72335 | 0.0 | 86.51 Neigh | 0.02753 | 0.02753 | 0.02753 | 0.0 | 3.29 Comm | 0.021095 | 0.021095 | 0.021095 | 0.0 | 2.52 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.09 Other | | 0.06335 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846734 -515.79624 -515.79624 -302.11631 109.93997 -260.27229 -756.01661 -515.79624 0 846800 -515.79835 -515.79835 4.3778321 61.303183 -51.671645 3.501959 -515.79835 0 846900 -515.79839 -515.79839 0.79617834 -1.3337701 2.3099563 1.4123488 -515.79839 0 847000 -515.79839 -515.79839 0.16318581 1.4361923 0.16688488 -1.1135198 -515.79839 0 847100 -515.79839 -515.79839 0.21836398 -0.48711084 -0.058050478 1.2002533 -515.79839 0 847200 -515.79839 -515.79839 0.0045438091 -0.0066690123 -0.0064816149 0.026782055 -515.79839 0 847300 -515.79839 -515.79839 3.5033892e-06 3.5930691e-06 3.4622766e-06 3.4548219e-06 -515.79839 0 847308 -515.79839 -515.79839 1.801557e-05 6.6745344e-05 -1.6310228e-05 3.6115946e-06 -515.79839 0 Loop time of 0.6357 on 1 procs for 574 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 = -515.796238566 -515.798386382 -515.798386382 Force two-norm initial, final = 0.673318 5.68554e-08 Force max component initial, final = 0.5979 5.27707e-08 Final line search alpha, max atom move = 1 5.27707e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5371 | 0.5371 | 0.5371 | 0.0 | 84.49 Neigh | 0.023314 | 0.023314 | 0.023314 | 0.0 | 3.67 Comm | 0.018323 | 0.018323 | 0.018323 | 0.0 | 2.88 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.10 Other | | 0.05623 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847308 -515.85676 -515.85676 -277.63448 231.20341 -296.56837 -767.53849 -515.85676 0 847400 -515.85906 -515.85906 -5.7266923 16.0317 -19.186778 -14.024999 -515.85906 0 847500 -515.85908 -515.85908 9.5539021 3.1169532 12.231191 13.313562 -515.85908 0 847600 -515.85908 -515.85908 1.0459554 1.9506012 -0.56014723 1.7474123 -515.85908 0 847700 -515.85908 -515.85908 -0.10549535 0.035409807 -0.15644915 -0.1954467 -515.85908 0 847800 -515.85908 -515.85908 -0.05819847 -0.061602858 -0.076863588 -0.036128965 -515.85908 0 847900 -515.85908 -515.85908 -0.0094914464 0.032323222 -0.014549387 -0.046248175 -515.85908 0 847939 -515.85908 -515.85908 0.0088364276 0.01516337 0.008646246 0.0026996671 -515.85908 0 Loop time of 0.837317 on 1 procs for 631 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.856764223 -515.859080729 -515.859080729 Force two-norm initial, final = 0.711872 1.85459e-05 Force max component initial, final = 0.606879 1.19854e-05 Final line search alpha, max atom move = 1 1.19854e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69621 | 0.69621 | 0.69621 | 0.0 | 83.15 Neigh | 0.043746 | 0.043746 | 0.043746 | 0.0 | 5.22 Comm | 0.02104 | 0.02104 | 0.02104 | 0.0 | 2.51 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.08 Other | | 0.07551 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847939 -515.91591 -515.91591 -227.28403 328.86362 -323.98631 -686.7294 -515.91591 0 848000 -515.9178 -515.9178 10.385411 38.308354 19.11284 -26.264962 -515.9178 0 848100 -515.9179 -515.9179 -1.4580985 -1.7070812 -3.905021 1.2378067 -515.9179 0 848200 -515.9179 -515.9179 -0.12468803 0.64041205 0.28397273 -1.2984489 -515.9179 0 848300 -515.9179 -515.9179 1.3339619 1.9126992 1.000364 1.0888226 -515.9179 0 848400 -515.9179 -515.9179 -0.012146283 -0.012974461 -0.01783502 -0.0056293687 -515.9179 0 848500 -515.9179 -515.9179 -0.0004453939 -0.00050594171 -0.00032001955 -0.00051022044 -515.9179 0 848511 -515.9179 -515.9179 -4.916393e-07 9.1444744e-06 3.0072041e-05 -4.0691433e-05 -515.9179 0 Loop time of 0.640591 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.915906906 -515.917898868 -515.917898868 Force two-norm initial, final = 0.686716 7.43604e-08 Force max component initial, final = 0.542874 3.21698e-08 Final line search alpha, max atom move = 1 3.21698e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51984 | 0.51984 | 0.51984 | 0.0 | 81.15 Neigh | 0.047181 | 0.047181 | 0.047181 | 0.0 | 7.37 Comm | 0.019408 | 0.019408 | 0.019408 | 0.0 | 3.03 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.10 Other | | 0.05341 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848511 -515.96413 -515.96413 -186.89854 371.15182 -341.27785 -590.5696 -515.96413 0 848600 -515.96555 -515.96555 -19.647476 -31.773278 -27.698255 0.52910645 -515.96555 0 848700 -515.96556 -515.96556 0.83239307 -1.0159346 1.1268531 2.3862607 -515.96556 0 848800 -515.96556 -515.96556 0.39423065 1.6003792 -0.60342668 0.18573942 -515.96556 0 848900 -515.96556 -515.96556 0.62107954 1.4836071 0.2983273 0.08130427 -515.96556 0 849000 -515.96556 -515.96556 0.0042890575 0.012510281 -0.0061477326 0.0065046248 -515.96556 0 849100 -515.96556 -515.96556 0.0043369641 0.0027575242 0.0070295152 0.0032238529 -515.96556 0 849194 -515.96556 -515.96556 0.00020852696 0.00040939682 8.9116904e-06 0.00020727237 -515.96556 0 Loop time of 1.26652 on 1 procs for 683 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.964129324 -515.96556188 -515.96556188 Force two-norm initial, final = 0.636695 3.64053e-07 Force max component initial, final = 0.466779 3.23464e-07 Final line search alpha, max atom move = 1 3.23464e-07 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0775 | 1.0775 | 1.0775 | 0.0 | 85.07 Neigh | 0.033697 | 0.033697 | 0.033697 | 0.0 | 2.66 Comm | 0.044962 | 0.044962 | 0.044962 | 0.0 | 3.55 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.07 Other | | 0.1094 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849194 -515.99252 -515.99252 -89.237121 399.97063 -336.70232 -330.97967 -515.99252 0 849200 -515.99284 -515.99284 -149.64233 -148.64738 -83.603919 -216.67569 -515.99284 0 849300 -515.99299 -515.99299 -0.15915212 -1.4617554 0.48727252 0.49702657 -515.99299 0 849400 -515.99299 -515.99299 0.97775767 1.4523947 0.31805296 1.1628254 -515.99299 0 849500 -515.99299 -515.99299 -0.045796449 0.65955331 -0.35730946 -0.43963319 -515.99299 0 849600 -515.99299 -515.99299 0.003586637 0.0080102719 -0.0023832288 0.0051328679 -515.99299 0 849653 -515.99299 -515.99299 0.00079858112 -0.0015281009 0.0024274872 0.001496357 -515.99299 0 Loop time of 0.739747 on 1 procs for 459 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.992518535 -515.992986375 -515.992986375 Force two-norm initial, final = 0.497554 2.65585e-06 Force max component initial, final = 0.316085 1.91854e-06 Final line search alpha, max atom move = 1 1.91854e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66714 | 0.66714 | 0.66714 | 0.0 | 90.19 Neigh | 0.016153 | 0.016153 | 0.016153 | 0.0 | 2.18 Comm | 0.013776 | 0.013776 | 0.013776 | 0.0 | 1.86 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.07 Other | | 0.0421 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849653 -515.99008 -515.99008 26.842387 374.44529 -307.25103 13.332901 -515.99008 0 849700 -515.99013 -515.99013 -0.15986271 -0.18011712 -0.12523733 -0.17423369 -515.99013 0 849800 -515.99013 -515.99013 -0.12690858 -0.14483265 0.0015450689 -0.23743816 -515.99013 0 849900 -515.99013 -515.99013 -0.018504974 -0.019955162 -0.0088782355 -0.026681523 -515.99013 0 850000 -515.99013 -515.99013 -0.0061962949 -0.001505994 0.00056559635 -0.017648487 -515.99013 0 850100 -515.99013 -515.99013 2.6443517e-06 4.1509145e-06 1.2429214e-06 2.5392193e-06 -515.99013 0 Loop time of 0.456435 on 1 procs for 447 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.990078096 -515.990133409 -515.990133409 Force two-norm initial, final = 0.383364 5.05574e-09 Force max component initial, final = 0.295891 3.27957e-09 Final line search alpha, max atom move = 1 3.27957e-09 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39462 | 0.39462 | 0.39462 | 0.0 | 86.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011603 | 0.011603 | 0.011603 | 0.0 | 2.54 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.10 Other | | 0.04969 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 850100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850100 -515.94944 -515.94944 181.13774 315.73168 -250.06449 477.74603 -515.94944 0 850200 -515.95043 -515.95043 0.92943661 -1.3928848 2.6876682 1.4935264 -515.95043 0 850300 -515.95043 -515.95043 -0.20014571 -0.17942778 -0.20378366 -0.21722569 -515.95043 0 850400 -515.95043 -515.95043 0.018609196 0.007579045 -0.011002134 0.059250676 -515.95043 0 850480 -515.95043 -515.95043 -5.6854597e-06 0.00014209516 0.00012647703 -0.00028562857 -515.95043 0 Loop time of 0.368369 on 1 procs for 380 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.949436604 -515.950432579 -515.950432579 Force two-norm initial, final = 0.517381 5.74768e-07 Force max component initial, final = 0.377527 2.25703e-07 Final line search alpha, max atom move = 1 2.25703e-07 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30777 | 0.30777 | 0.30777 | 0.0 | 83.55 Neigh | 0.018896 | 0.018896 | 0.018896 | 0.0 | 5.13 Comm | 0.010823 | 0.010823 | 0.010823 | 0.0 | 2.94 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.09 Other | | 0.03047 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 850480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850480 -515.87232 -515.87232 317.42499 228.09107 -182.56451 906.74842 -515.87232 0 850500 -515.87538 -515.87538 -108.65897 -194.05019 -190.59541 58.668686 -515.87538 0 850600 -515.87571 -515.87571 3.4059675 2.1903518 4.8056227 3.221928 -515.87571 0 850700 -515.87571 -515.87571 1.0693187 3.5100469 -0.13149159 -0.17059922 -515.87571 0 850800 -515.87571 -515.87571 0.55885514 0.2933045 0.96632269 0.41693822 -515.87571 0 850900 -515.87571 -515.87571 -0.10083402 -0.13624436 -0.094808519 -0.071449196 -515.87571 0 851000 -515.87571 -515.87571 -0.0047305239 -0.0043487722 -0.0069976176 -0.002845182 -515.87571 0 851041 -515.87571 -515.87571 0.0016530874 0.00096776611 0.0015551829 0.0024363132 -515.87571 0 Loop time of 0.598556 on 1 procs for 561 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.872318463 -515.875709777 -515.875709777 Force two-norm initial, final = 0.806644 2.4304e-06 Force max component initial, final = 0.716624 1.92532e-06 Final line search alpha, max atom move = 1 1.92532e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50349 | 0.50349 | 0.50349 | 0.0 | 84.12 Neigh | 0.031322 | 0.031322 | 0.031322 | 0.0 | 5.23 Comm | 0.016551 | 0.016551 | 0.016551 | 0.0 | 2.77 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.09 Other | | 0.04654 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 851041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851041 -515.76783 -515.76783 484.5397 161.80605 -88.373453 1380.1865 -515.76783 0 851100 -515.77452 -515.77452 52.61786 26.097146 56.093233 75.663202 -515.77452 0 851200 -515.77473 -515.77473 -20.66167 -38.620093 -21.913192 -1.4517239 -515.77473 0 851300 -515.77473 -515.77473 -0.64104954 0.23868348 -2.3696486 0.20781646 -515.77473 0 851400 -515.77473 -515.77473 -0.25413003 -0.24802693 -0.51392501 -0.0004381383 -515.77473 0 851500 -515.77473 -515.77473 0.002256737 0.069754419 0.028267896 -0.091252104 -515.77473 0 851600 -515.77473 -515.77473 0.0076854249 0.021670089 0.013825497 -0.012439312 -515.77473 0 851700 -515.77473 -515.77473 0.022412021 0.026870381 0.026721777 0.013643904 -515.77473 0 851800 -515.77473 -515.77473 -2.1289628e-06 0.00053857348 -0.00054730584 2.3454658e-06 -515.77473 0 851883 -515.77473 -515.77473 -1.8315371e-09 1.2729041e-07 -1.0366792e-07 -2.9117103e-08 -515.77473 0 Loop time of 0.868317 on 1 procs for 842 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.767827753 -515.774731419 -515.774731419 Force two-norm initial, final = 1.17467 1.88428e-10 Force max component initial, final = 1.09104 1.00667e-10 Final line search alpha, max atom move = 1 1.00667e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73847 | 0.73847 | 0.73847 | 0.0 | 85.05 Neigh | 0.036427 | 0.036427 | 0.036427 | 0.0 | 4.20 Comm | 0.023908 | 0.023908 | 0.023908 | 0.0 | 2.75 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.09 Other | | 0.06854 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 851883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851883 -515.64824 -515.64824 542.18201 3.1023312 -66.818894 1690.2626 -515.64824 0 851900 -515.65661 -515.65661 -56.102254 -42.323025 -63.126233 -62.857504 -515.65661 0 852000 -515.65785 -515.65785 5.7663496 -8.311645 46.978206 -21.367512 -515.65785 0 852100 -515.65787 -515.65787 1.5014697 2.9709977 1.404458 0.12895352 -515.65787 0 852200 -515.65787 -515.65787 1.8763398 4.8425849 2.0579989 -1.2715643 -515.65787 0 852300 -515.65787 -515.65787 -0.1087051 -0.13627803 -0.06599027 -0.123847 -515.65787 0 852400 -515.65787 -515.65787 -0.060660612 -0.093883108 -0.043668216 -0.044430511 -515.65787 0 852500 -515.65787 -515.65787 -0.0014358625 -0.0016653129 -0.0026300537 -1.2221032e-05 -515.65787 0 852600 -515.65787 -515.65787 -8.1591956e-06 -1.9887331e-05 6.0705903e-07 -5.1973147e-06 -515.65787 0 852700 -515.65787 -515.65787 5.4146875e-08 5.0881545e-08 3.164553e-08 7.9913549e-08 -515.65787 0 852781 -515.65787 -515.65787 -8.3149489e-10 1.0296119e-08 -9.0615631e-09 -3.7290401e-09 -515.65787 0 Loop time of 0.882845 on 1 procs for 898 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 = -515.648235601 -515.657869347 -515.657869347 Force two-norm initial, final = 1.42136 1.6035e-11 Force max component initial, final = 1.33663 8.14661e-12 Final line search alpha, max atom move = 1 8.14661e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74394 | 0.74394 | 0.74394 | 0.0 | 84.27 Neigh | 0.037642 | 0.037642 | 0.037642 | 0.0 | 4.26 Comm | 0.026102 | 0.026102 | 0.026102 | 0.0 | 2.96 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.10 Other | | 0.07412 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852781 -515.52477 -515.52477 613.98152 -43.478319 6.8831782 1878.5397 -515.52477 0 852800 -515.53499 -515.53499 -53.078667 -120.75719 -45.995226 7.5164149 -515.53499 0 852900 -515.53592 -515.53592 -40.7228 -58.846551 -39.36306 -23.958789 -515.53592 0 853000 -515.53595 -515.53595 4.8559343 -5.068414 1.699309 17.936908 -515.53595 0 853100 -515.53595 -515.53595 -0.25728004 -4.4690955 1.4403186 2.2569368 -515.53595 0 853200 -515.53595 -515.53595 -0.58875512 0.076075845 -0.016533812 -1.8258074 -515.53595 0 853300 -515.53595 -515.53595 -0.021617965 -0.046277449 0.0072891216 -0.025865568 -515.53595 0 853400 -515.53595 -515.53595 -0.0032117882 0.0007544692 -0.0093947255 -0.00099510831 -515.53595 0 853418 -515.53595 -515.53595 -0.0079374768 -0.015391156 -0.0060081241 -0.0024131508 -515.53595 0 Loop time of 0.636769 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 = -515.52476587 -515.535949136 -515.535949136 Force two-norm initial, final = 1.57389 1.47018e-05 Force max component initial, final = 1.48613 1.21835e-05 Final line search alpha, max atom move = 1 1.21835e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51509 | 0.51509 | 0.51509 | 0.0 | 80.89 Neigh | 0.050962 | 0.050962 | 0.050962 | 0.0 | 8.00 Comm | 0.019562 | 0.019562 | 0.019562 | 0.0 | 3.07 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.10 Other | | 0.05041 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 124 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 : 853418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853418 -515.40674 -515.40674 619.69769 -57.003826 50.636332 1865.4606 -515.40674 0 853500 -515.4174 -515.4174 -167.17855 -171.93697 -180.36044 -149.23825 -515.4174 0 853600 -515.41752 -515.41752 0.028014232 -0.021746904 2.1310226 -2.025233 -515.41752 0 853700 -515.41752 -515.41752 0.12541745 0.12877653 0.11297046 0.13450537 -515.41752 0 853800 -515.41752 -515.41752 0.0085418827 -0.007987382 0.027445783 0.0061672472 -515.41752 0 853900 -515.41752 -515.41752 -1.0064086e-05 -2.6285862e-05 1.8716696e-05 -2.2623091e-05 -515.41752 0 854000 -515.41752 -515.41752 3.5880234e-08 1.605191e-08 1.2583898e-07 -3.4250184e-08 -515.41752 0 854060 -515.41752 -515.41752 2.9793211e-09 -1.9993548e-09 1.1351489e-08 -4.1417126e-10 -515.41752 0 Loop time of 0.771713 on 1 procs for 642 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.406735845 -515.417524675 -515.417524675 Force two-norm initial, final = 1.56422 1.21304e-11 Force max component initial, final = 1.47645 8.98802e-12 Final line search alpha, max atom move = 1 8.98802e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64592 | 0.64592 | 0.64592 | 0.0 | 83.70 Neigh | 0.045647 | 0.045647 | 0.045647 | 0.0 | 5.92 Comm | 0.025261 | 0.025261 | 0.025261 | 0.0 | 3.27 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.09 Other | | 0.05403 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 77 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 : 854060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854060 -515.29908 -515.29908 570.93669 -78.034429 19.671609 1771.1729 -515.29908 0 854100 -515.30813 -515.30813 -98.890739 -246.8373 -79.384194 29.549274 -515.30813 0 854200 -515.30854 -515.30854 1.778139 18.412775 -11.764087 -1.3142717 -515.30854 0 854300 -515.30855 -515.30855 0.84846303 1.556243 -1.8336205 2.8227666 -515.30855 0 854400 -515.30855 -515.30855 0.9815593 1.0003206 0.3232643 1.621093 -515.30855 0 854500 -515.30855 -515.30855 0.14838901 0.089800902 0.074421864 0.28094426 -515.30855 0 854600 -515.30855 -515.30855 0.16049634 0.15756656 0.26627441 0.057648069 -515.30855 0 854700 -515.30855 -515.30855 0.075997123 0.07179683 0.04666233 0.10953221 -515.30855 0 854800 -515.30855 -515.30855 0.0064580126 0.0078223757 -0.025450224 0.037001887 -515.30855 0 854900 -515.30855 -515.30855 0.00070052545 0.00032058991 0.0016948218 8.6164672e-05 -515.30855 0 855000 -515.30855 -515.30855 8.7576322e-05 1.2587535e-05 0.00012229375 0.00012784768 -515.30855 0 855100 -515.30855 -515.30855 6.4260436e-06 -2.8207054e-06 1.2415212e-05 9.6836241e-06 -515.30855 0 855200 -515.30855 -515.30855 1.1422233e-07 1.4898247e-07 1.6951813e-07 2.4166391e-08 -515.30855 0 855202 -515.30855 -515.30855 2.4917071e-09 -4.0875162e-09 -6.2164659e-09 1.7779103e-08 -515.30855 0 Loop time of 1.3588 on 1 procs for 1142 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.299078294 -515.308552194 -515.308552194 Force two-norm initial, final = 1.48341 3.24877e-11 Force max component initial, final = 1.40247 1.40768e-11 Final line search alpha, max atom move = 1 1.40768e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1457 | 1.1457 | 1.1457 | 0.0 | 84.32 Neigh | 0.067177 | 0.067177 | 0.067177 | 0.0 | 4.94 Comm | 0.039341 | 0.039341 | 0.039341 | 0.0 | 2.90 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.02 Modify | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.09 Other | | 0.1051 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855202 -515.3362 -515.3362 -117.46352 -16.279261 51.890875 -388.00217 -515.3362 0 855300 -515.33673 -515.33673 -1.363548 10.463793 1.3787583 -15.933195 -515.33673 0 855400 -515.33673 -515.33673 2.2737709 0.9121702 2.0532921 3.8558505 -515.33673 0 855500 -515.33673 -515.33673 1.2457225 1.296706 1.6541573 0.78630404 -515.33673 0 855600 -515.33673 -515.33673 -0.033836408 -0.0721957 0.058084512 -0.087398036 -515.33673 0 855653 -515.33673 -515.33673 0.0066792016 0.021373917 0.012972816 -0.014309128 -515.33673 0 Loop time of 0.622294 on 1 procs for 451 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.336201961 -515.336730995 -515.336730995 Force two-norm initial, final = 0.328206 2.8459e-05 Force max component initial, final = 0.307362 1.69299e-05 Final line search alpha, max atom move = 1 1.69299e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5255 | 0.5255 | 0.5255 | 0.0 | 84.45 Neigh | 0.033661 | 0.033661 | 0.033661 | 0.0 | 5.41 Comm | 0.014621 | 0.014621 | 0.014621 | 0.0 | 2.35 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.07 Other | | 0.04796 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 855653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855653 -515.2317 -515.2317 471.09735 -166.0277 15.15255 1564.1672 -515.2317 0 855700 -515.23882 -515.23882 -42.869961 34.82789 13.258005 -176.69578 -515.23882 0 855800 -515.23909 -515.23909 1.0703947 7.2313988 -5.5562442 1.5360296 -515.23909 0 855900 -515.2391 -515.2391 -0.090310967 -0.24888787 -0.096299847 0.074254818 -515.2391 0 856000 -515.2391 -515.2391 -0.94009061 -1.644237 -0.65783123 -0.51820361 -515.2391 0 856100 -515.2391 -515.2391 0.042735688 0.055638537 0.066518838 0.0060496873 -515.2391 0 856200 -515.2391 -515.2391 0.00042453322 -0.0018698386 -0.00031227509 0.0034557133 -515.2391 0 856300 -515.2391 -515.2391 2.3404837e-05 2.0513958e-05 6.2276942e-05 -1.257639e-05 -515.2391 0 856400 -515.2391 -515.2391 5.564861e-07 6.1065961e-07 6.1382802e-07 4.4497066e-07 -515.2391 0 856484 -515.2391 -515.2391 9.2209485e-08 8.7559601e-08 1.0179981e-07 8.7269043e-08 -515.2391 0 Loop time of 0.976699 on 1 procs for 831 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.231704774 -515.239099032 -515.239099032 Force two-norm initial, final = 1.3148 1.28759e-10 Force max component initial, final = 1.23896 8.0662e-11 Final line search alpha, max atom move = 1 8.0662e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83359 | 0.83359 | 0.83359 | 0.0 | 85.35 Neigh | 0.036931 | 0.036931 | 0.036931 | 0.0 | 3.78 Comm | 0.025153 | 0.025153 | 0.025153 | 0.0 | 2.58 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.09 Other | | 0.07999 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856484 -515.14756 -515.14756 425.74565 -138.27624 25.923244 1389.59 -515.14756 0 856500 -515.1525 -515.1525 -30.943096 -12.173479 -75.378984 -5.2768236 -515.1525 0 856600 -515.15336 -515.15336 -2.4504511 5.5924973 -4.8405078 -8.1033427 -515.15336 0 856700 -515.15336 -515.15336 1.5789094 0.41996215 1.9768994 2.3398667 -515.15336 0 856800 -515.15336 -515.15336 -0.18352124 -0.27369103 -0.085262063 -0.19161062 -515.15336 0 856885 -515.15336 -515.15336 0.028992461 0.029910772 0.018796493 0.038270117 -515.15336 0 Loop time of 0.413702 on 1 procs for 401 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 = -515.147555477 -515.153362254 -515.153362254 Force two-norm initial, final = 1.16655 4.15833e-05 Force max component initial, final = 1.10108 3.03223e-05 Final line search alpha, max atom move = 1 3.03223e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33972 | 0.33972 | 0.33972 | 0.0 | 82.12 Neigh | 0.027096 | 0.027096 | 0.027096 | 0.0 | 6.55 Comm | 0.012365 | 0.012365 | 0.012365 | 0.0 | 2.99 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.10 Other | | 0.03402 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856885 -515.07681 -515.07681 373.87264 -95.182942 32.098219 1184.7027 -515.07681 0 856900 -515.08039 -515.08039 55.315389 112.18615 46.731557 7.0284598 -515.08039 0 857000 -515.08103 -515.08103 0.92730924 2.1685614 -6.7527574 7.3661237 -515.08103 0 857100 -515.08104 -515.08104 -0.18307063 -1.2475158 0.37885404 0.31944991 -515.08104 0 857200 -515.08104 -515.08104 0.70431517 0.70799715 1.6702933 -0.26534497 -515.08104 0 857300 -515.08104 -515.08104 0.010836476 0.030074723 0.0032418864 -0.00080718234 -515.08104 0 857363 -515.08104 -515.08104 -0.0012782488 0.0015259354 -0.0019963902 -0.0033642916 -515.08104 0 Loop time of 0.520731 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.076806214 -515.081037322 -515.081037322 Force two-norm initial, final = 0.992627 4.86614e-06 Force max component initial, final = 0.939048 2.66657e-06 Final line search alpha, max atom move = 1 2.66657e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43026 | 0.43026 | 0.43026 | 0.0 | 82.63 Neigh | 0.02991 | 0.02991 | 0.02991 | 0.0 | 5.74 Comm | 0.015676 | 0.015676 | 0.015676 | 0.0 | 3.01 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.10 Other | | 0.04426 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 857363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857363 -515.02012 -515.02012 321.18788 -38.422711 35.86686 966.11948 -515.02012 0 857400 -515.02281 -515.02281 -8.5700961 -6.6430451 -1.9993096 -17.067934 -515.02281 0 857500 -515.02295 -515.02295 -6.5437138 -9.1741329 -7.9759639 -2.4810445 -515.02295 0 857600 -515.02295 -515.02295 0.77748251 -2.5203769 1.2913616 3.5614629 -515.02295 0 857700 -515.02295 -515.02295 0.34624048 0.80092578 0.31885911 -0.081063463 -515.02295 0 857800 -515.02295 -515.02295 0.13471722 0.094347738 0.21190441 0.097899517 -515.02295 0 857900 -515.02295 -515.02295 0.12393305 0.01087862 0.16964025 0.19128027 -515.02295 0 858000 -515.02295 -515.02295 0.03171215 0.095913837 0.014274738 -0.015052125 -515.02295 0 858040 -515.02295 -515.02295 0.055178821 0.042789673 0.069993 0.052753791 -515.02295 0 Loop time of 1.11878 on 1 procs for 677 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.020115609 -515.022952981 -515.022952981 Force two-norm initial, final = 0.807617 9.30649e-05 Force max component initial, final = 0.766021 5.55105e-05 Final line search alpha, max atom move = 1 5.55105e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9475 | 0.9475 | 0.9475 | 0.0 | 84.69 Neigh | 0.033493 | 0.033493 | 0.033493 | 0.0 | 2.99 Comm | 0.048471 | 0.048471 | 0.048471 | 0.0 | 4.33 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.06 Other | | 0.08848 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 858040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858040 -514.97816 -514.97816 238.6539 6.9405171 -11.979063 721.00023 -514.97816 0 858100 -514.97973 -514.97973 -49.155873 -55.275238 -20.238425 -71.953956 -514.97973 0 858200 -514.97977 -514.97977 1.2243852 4.1443153 -1.3716493 0.90048961 -514.97977 0 858300 -514.97977 -514.97977 0.1944294 -0.41684473 0.84104744 0.15908547 -514.97977 0 858400 -514.97977 -514.97977 -0.045950737 -0.073358328 -0.049522981 -0.014970903 -514.97977 0 858500 -514.97977 -514.97977 -0.013133661 -0.0028315169 -0.03159536 -0.0049741062 -514.97977 0 858600 -514.97977 -514.97977 -0.0016278127 -0.00088698998 -0.0024290238 -0.0015674244 -514.97977 0 858667 -514.97977 -514.97977 3.7104433e-05 3.3633015e-05 0.00012908033 -5.1400048e-05 -514.97977 0 Loop time of 0.995519 on 1 procs for 627 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.978158042 -514.979772372 -514.979772372 Force two-norm initial, final = 0.601934 2.7991e-07 Force max component initial, final = 0.57182 1.02395e-07 Final line search alpha, max atom move = 1 1.02395e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82329 | 0.82329 | 0.82329 | 0.0 | 82.70 Neigh | 0.069469 | 0.069469 | 0.069469 | 0.0 | 6.98 Comm | 0.032518 | 0.032518 | 0.032518 | 0.0 | 3.27 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.07 Other | | 0.06942 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 858667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858667 -514.95171 -514.95171 177.15067 67.828201 -26.706242 490.33005 -514.95171 0 858700 -514.95241 -514.95241 4.5097084 10.696081 2.9655089 -0.13246498 -514.95241 0 858800 -514.95246 -514.95246 2.6923445 3.2761488 3.1893416 1.6115431 -514.95246 0 858900 -514.95247 -514.95247 0.69131718 1.7004652 1.1387739 -0.76528754 -514.95247 0 859000 -514.95247 -514.95247 -0.072120994 -0.078929072 0.18213199 -0.3195659 -514.95247 0 859100 -514.95247 -514.95247 -0.15514974 -0.17926974 -0.098154165 -0.18802532 -514.95247 0 859200 -514.95247 -514.95247 -0.0014321647 -0.0051817819 0.0048540838 -0.0039687961 -514.95247 0 859299 -514.95247 -514.95247 6.7790863e-05 6.3762522e-05 9.542896e-05 4.4181106e-05 -514.95247 0 Loop time of 0.888797 on 1 procs for 632 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.951712099 -514.952465532 -514.952465532 Force two-norm initial, final = 0.413265 9.8023e-08 Force max component initial, final = 0.388956 7.57123e-08 Final line search alpha, max atom move = 1 7.57123e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7621 | 0.7621 | 0.7621 | 0.0 | 85.75 Neigh | 0.029267 | 0.029267 | 0.029267 | 0.0 | 3.29 Comm | 0.025369 | 0.025369 | 0.025369 | 0.0 | 2.85 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.07 Other | | 0.07128 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 859299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859299 -514.93897 -514.93897 52.55448 -42.765117 -18.730379 219.15893 -514.93897 0 859300 -514.93898 -514.93898 -52.488223 -57.955637 -52.546797 -46.962236 -514.93898 0 859400 -514.93912 -514.93912 -2.2142134 -3.3822428 -3.7600243 0.49962708 -514.93912 0 859500 -514.93912 -514.93912 -1.1050729 -1.2919598 -2.2396602 0.21640121 -514.93912 0 859600 -514.93912 -514.93912 -0.20141792 -0.22924168 -0.3930428 0.018030716 -514.93912 0 859700 -514.93912 -514.93912 -0.061942312 0.01544251 -0.095615337 -0.10565411 -514.93912 0 859800 -514.93912 -514.93912 -0.010189935 -0.032375793 0.018555487 -0.016749498 -514.93912 0 859900 -514.93912 -514.93912 -4.0629348e-05 4.7345986e-05 2.8566906e-05 -0.00019780094 -514.93912 0 860000 -514.93912 -514.93912 -2.9359306e-05 1.7930493e-05 -1.727432e-05 -8.8734092e-05 -514.93912 0 860100 -514.93912 -514.93912 3.7381494e-08 4.551658e-07 -8.7385274e-08 -2.5563605e-07 -514.93912 0 860111 -514.93912 -514.93912 -1.8715362e-07 -1.4897288e-07 -2.1596213e-07 -1.9652584e-07 -514.93912 0 Loop time of 0.809141 on 1 procs for 812 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 = -514.938966811 -514.939122574 -514.939122574 Force two-norm initial, final = 0.186856 2.62015e-10 Force max component initial, final = 0.173874 1.71348e-10 Final line search alpha, max atom move = 1 1.71348e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70216 | 0.70216 | 0.70216 | 0.0 | 86.78 Neigh | 0.015893 | 0.015893 | 0.015893 | 0.0 | 1.96 Comm | 0.022014 | 0.022014 | 0.022014 | 0.0 | 2.72 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.10 Other | | 0.06808 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860111 -514.93843 -514.93843 0.91052167 6.7625259 -10.601812 6.5708508 -514.93843 0 860200 -514.93843 -514.93843 0.00081286017 -4.5198132e-05 4.0182386e-05 0.0024435963 -514.93843 0 860235 -514.93843 -514.93843 -0.0018779456 -0.00091627126 -0.001023401 -0.0036941645 -514.93843 0 Loop time of 0.116307 on 1 procs for 124 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 = -514.93842599 -514.938426239 -514.938426239 Force two-norm initial, final = 0.0114967 4.72824e-06 Force max component initial, final = 0.00841161 2.93099e-06 Final line search alpha, max atom move = 1 2.93099e-06 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1033 | 0.1033 | 0.1033 | 0.0 | 88.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003042 | 0.003042 | 0.003042 | 0.0 | 2.62 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.02 Modify | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.10 Other | | 0.009821 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 860235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860235 -514.95026 -514.95026 -49.051858 55.805451 -2.2905965 -200.67043 -514.95026 0 860300 -514.95039 -514.95039 3.9579982 2.3217064 5.6272225 3.9250656 -514.95039 0 860400 -514.95039 -514.95039 -0.069480258 0.0054965245 0.59081402 -0.80475132 -514.95039 0 860500 -514.95039 -514.95039 0.20014705 0.32332884 0.062524319 0.21458799 -514.95039 0 860537 -514.95039 -514.95039 -0.03741746 -0.036877274 0.057678139 -0.13305325 -514.95039 0 Loop time of 0.281115 on 1 procs for 302 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 = -514.950261963 -514.950393343 -514.950393343 Force two-norm initial, final = 0.17315 0.000124372 Force max component initial, final = 0.159215 0.000105568 Final line search alpha, max atom move = 1 0.000105568 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24527 | 0.24527 | 0.24527 | 0.0 | 87.25 Neigh | 0.0046399 | 0.0046399 | 0.0046399 | 0.0 | 1.65 Comm | 0.0076232 | 0.0076232 | 0.0076232 | 0.0 | 2.71 Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.02 Modify | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.10 Other | | 0.02324 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 860537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860537 -514.97545 -514.97545 -157.17432 -31.835595 6.2255814 -445.91296 -514.97545 0 860600 -514.9761 -514.9761 -10.757846 -12.039156 -1.6361125 -18.598269 -514.9761 0 860700 -514.97611 -514.97611 -1.0313236 -1.5911391 0.51879669 -2.0216283 -514.97611 0 860800 -514.97612 -514.97612 -1.266841 -1.598115 -0.5832804 -1.6191276 -514.97612 0 860900 -514.97612 -514.97612 0.19348307 -1.8482402 0.76570792 1.6629815 -514.97612 0 860957 -514.97612 -514.97612 -0.026244377 -0.024778085 -0.041094735 -0.01286031 -514.97612 0 Loop time of 0.430973 on 1 procs for 420 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.97545452 -514.976115669 -514.976115669 Force two-norm initial, final = 0.37288 4.45968e-05 Force max component initial, final = 0.353776 3.25986e-05 Final line search alpha, max atom move = 1 3.25986e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36209 | 0.36209 | 0.36209 | 0.0 | 84.02 Neigh | 0.02065 | 0.02065 | 0.02065 | 0.0 | 4.79 Comm | 0.012377 | 0.012377 | 0.012377 | 0.0 | 2.87 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.09 Other | | 0.03541 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860957 -515.01633 -515.01633 -226.26359 -6.2202477 -12.214135 -660.35638 -515.01633 0 861000 -515.01772 -515.01772 -4.463892 -8.6523077 2.5065394 -7.2459077 -515.01772 0 861100 -515.01779 -515.01779 -4.1701634 -6.9598908 -5.2425021 -0.30809724 -515.01779 0 861200 -515.0178 -515.0178 -0.28008346 -0.6085238 -0.22613255 -0.0055940305 -515.0178 0 861300 -515.0178 -515.0178 -0.23689021 -0.38964414 -0.28097865 -0.040047847 -515.0178 0 861400 -515.0178 -515.0178 0.0010512325 0.0020087103 7.5897038e-05 0.0010690902 -515.0178 0 861500 -515.0178 -515.0178 -1.6321864e-05 0.00011661614 0.00012423753 -0.00028981927 -515.0178 0 861600 -515.0178 -515.0178 -3.3916808e-07 -1.1727892e-06 5.4612829e-07 -3.908433e-07 -515.0178 0 861666 -515.0178 -515.0178 -2.2740471e-08 -1.7245764e-08 -1.3431211e-08 -3.7544436e-08 -515.0178 0 Loop time of 1.04574 on 1 procs for 709 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.016326178 -515.017795597 -515.017795597 Force two-norm initial, final = 0.551382 5.17899e-11 Force max component initial, final = 0.523837 2.97829e-11 Final line search alpha, max atom move = 1 2.97829e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81686 | 0.81686 | 0.81686 | 0.0 | 78.11 Neigh | 0.059945 | 0.059945 | 0.059945 | 0.0 | 5.73 Comm | 0.055047 | 0.055047 | 0.055047 | 0.0 | 5.26 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.08 Other | | 0.1129 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 79 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861666 -515.07201 -515.07201 -294.23311 39.021609 -55.430713 -866.29023 -515.07201 0 861700 -515.07442 -515.07442 -75.416459 -102.71283 -15.262818 -108.27372 -515.07442 0 861800 -515.07457 -515.07457 -7.8708294 -13.680862 4.5965517 -14.528178 -515.07457 0 861900 -515.07458 -515.07458 -2.6253386 -0.31035996 1.2271724 -8.7928282 -515.07458 0 862000 -515.07458 -515.07458 0.05143477 0.075875475 -0.035122859 0.11355169 -515.07458 0 862100 -515.07458 -515.07458 -0.00713516 0.026011965 -0.032281409 -0.015136036 -515.07458 0 862200 -515.07458 -515.07458 -2.1779953e-05 2.8618552e-05 -0.00039348558 0.00029952717 -515.07458 0 862300 -515.07458 -515.07458 -1.8131838e-06 3.3477876e-07 -3.3059741e-07 -5.4437328e-06 -515.07458 0 862333 -515.07458 -515.07458 7.1667882e-07 -1.0786025e-07 1.961294e-06 2.9660271e-07 -515.07458 0 Loop time of 1.04084 on 1 procs for 667 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.072007499 -515.074583256 -515.074583256 Force two-norm initial, final = 0.725609 2.64725e-09 Force max component initial, final = 0.68706 1.55514e-09 Final line search alpha, max atom move = 1 1.55514e-09 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83137 | 0.83137 | 0.83137 | 0.0 | 79.87 Neigh | 0.068012 | 0.068012 | 0.068012 | 0.0 | 6.53 Comm | 0.021986 | 0.021986 | 0.021986 | 0.0 | 2.11 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.07 Other | | 0.1186 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 862333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862333 -515.14199 -515.14199 -333.22842 93.813161 -51.347595 -1042.1508 -515.14199 0 862400 -515.14568 -515.14568 97.707821 107.75728 138.34096 47.025224 -515.14568 0 862500 -515.14579 -515.14579 1.9465313 0.52816722 5.7584392 -0.44701258 -515.14579 0 862600 -515.14579 -515.14579 -2.533168 -0.43961712 -2.5621093 -4.5977775 -515.14579 0 862700 -515.1458 -515.1458 0.0079092462 -0.029357145 -0.0067826855 0.059867569 -515.1458 0 862800 -515.1458 -515.1458 0.093130265 0.19920877 0.16315244 -0.082970413 -515.1458 0 862900 -515.1458 -515.1458 0.0052251861 -0.0071735034 0.017242631 0.005606431 -515.1458 0 862914 -515.1458 -515.1458 0.018300171 -0.0088051941 -0.00034603557 0.064051741 -515.1458 0 Loop time of 0.610329 on 1 procs for 581 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.141985698 -515.145795226 -515.145795226 Force two-norm initial, final = 0.875311 5.20391e-05 Force max component initial, final = 0.826323 5.07888e-05 Final line search alpha, max atom move = 1 5.07888e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4979 | 0.4979 | 0.4979 | 0.0 | 81.58 Neigh | 0.044071 | 0.044071 | 0.044071 | 0.0 | 7.22 Comm | 0.018214 | 0.018214 | 0.018214 | 0.0 | 2.98 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.09 Other | | 0.04949 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 862914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862914 -515.22547 -515.22547 -370.01958 135.9977 -45.257642 -1200.7988 -515.22547 0 863000 -515.23055 -515.23055 -33.614344 -73.401608 -37.687969 10.246545 -515.23055 0 863100 -515.23065 -515.23065 1.437274 -1.5227066 3.8147205 2.0198079 -515.23065 0 863200 -515.23065 -515.23065 1.7446376 -0.26327534 3.2024455 2.2947428 -515.23065 0 863300 -515.23065 -515.23065 -0.16474327 -0.17304292 -0.32617818 0.0049912888 -515.23065 0 863400 -515.23065 -515.23065 -0.010106531 -0.018161251 0.0029454404 -0.015103783 -515.23065 0 863500 -515.23065 -515.23065 -0.0030312318 -0.0044446988 0.0014305588 -0.0060795555 -515.23065 0 863514 -515.23065 -515.23065 -0.0025984372 -0.0025234914 -0.0030363711 -0.0022354491 -515.23065 0 Loop time of 0.599719 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.22546715 -515.230650627 -515.230650627 Force two-norm initial, final = 1.01114 3.65906e-06 Force max component initial, final = 0.951832 2.40609e-06 Final line search alpha, max atom move = 1 2.40609e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49226 | 0.49226 | 0.49226 | 0.0 | 82.08 Neigh | 0.041647 | 0.041647 | 0.041647 | 0.0 | 6.94 Comm | 0.01768 | 0.01768 | 0.01768 | 0.0 | 2.95 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.09 Other | | 0.04747 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863514 -515.32104 -515.32104 -433.5796 146.45485 -36.045285 -1411.1484 -515.32104 0 863600 -515.32765 -515.32765 34.804627 -94.932166 155.97408 43.371971 -515.32765 0 863700 -515.32771 -515.32771 -1.446973 0.17328498 -2.2439301 -2.2702741 -515.32771 0 863800 -515.32771 -515.32771 0.10169974 1.7691182 0.10881096 -1.5728299 -515.32771 0 863900 -515.32771 -515.32771 0.010502242 0.0045274251 0.020591776 0.0063875259 -515.32771 0 863937 -515.32771 -515.32771 -0.016000855 -0.017965064 -0.019388883 -0.010648618 -515.32771 0 Loop time of 0.50182 on 1 procs for 423 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.321042826 -515.327710685 -515.327710685 Force two-norm initial, final = 1.18288 3.05831e-05 Force max component initial, final = 1.1182 1.53588e-05 Final line search alpha, max atom move = 1 1.53588e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3946 | 0.3946 | 0.3946 | 0.0 | 78.63 Neigh | 0.056276 | 0.056276 | 0.056276 | 0.0 | 11.21 Comm | 0.014355 | 0.014355 | 0.014355 | 0.0 | 2.86 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.09 Other | | 0.03604 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863937 -515.42699 -515.42699 -550.30499 36.665327 -57.094563 -1630.4857 -515.42699 0 864000 -515.43558 -515.43558 35.742891 94.763161 31.72818 -19.262669 -515.43558 0 864100 -515.43582 -515.43582 -9.180925 -11.064226 -10.457084 -6.021465 -515.43582 0 864200 -515.43582 -515.43582 -0.41704646 -0.87233092 -0.79668623 0.41787779 -515.43582 0 864300 -515.43582 -515.43582 -0.0104953 -0.12594365 0.058357667 0.036100087 -515.43582 0 864400 -515.43582 -515.43582 0.010096135 -0.017977222 0.015716309 0.032549318 -515.43582 0 864500 -515.43582 -515.43582 0.016264904 0.013250137 0.029590018 0.0059545573 -515.43582 0 864600 -515.43582 -515.43582 8.036829e-05 0.00033533216 -0.00036348763 0.00026926035 -515.43582 0 864700 -515.43582 -515.43582 -1.2241221e-07 1.8488143e-07 6.2493572e-06 -6.8014752e-06 -515.43582 0 864800 -515.43582 -515.43582 1.443086e-08 7.2088895e-09 3.7242196e-08 -1.1585061e-09 -515.43582 0 864820 -515.43582 -515.43582 7.2817375e-08 1.0138625e-07 5.2247624e-08 6.4818249e-08 -515.43582 0 Loop time of 0.906472 on 1 procs for 883 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.426991361 -515.435819941 -515.435819941 Force two-norm initial, final = 1.35706 1.04747e-10 Force max component initial, final = 1.29154 8.02649e-11 Final line search alpha, max atom move = 1 8.02649e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76995 | 0.76995 | 0.76995 | 0.0 | 84.94 Neigh | 0.037361 | 0.037361 | 0.037361 | 0.0 | 4.12 Comm | 0.025044 | 0.025044 | 0.025044 | 0.0 | 2.76 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.10 Other | | 0.07306 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 864820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864820 -515.54439 -515.54439 -658.55163 -19.777716 -34.785323 -1921.0918 -515.54439 0 864900 -515.55549 -515.55549 14.053662 -4.8971086 33.484796 13.573297 -515.55549 0 865000 -515.55557 -515.55557 -1.7840546 -1.2688356 -3.7172952 -0.36603295 -515.55557 0 865100 -515.55558 -515.55558 0.42385863 0.34136495 1.022123 -0.091912108 -515.55558 0 865200 -515.55558 -515.55558 0.00078364622 -0.012743812 -0.0042227712 0.019317522 -515.55558 0 865244 -515.55558 -515.55558 0.00035723477 0.00071665431 -2.7208747e-05 0.00038225875 -515.55558 0 Loop time of 0.468655 on 1 procs for 424 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.544392594 -515.555576797 -515.555576797 Force two-norm initial, final = 1.58649 1.34943e-06 Force max component initial, final = 1.52104 5.67054e-07 Final line search alpha, max atom move = 1 5.67054e-07 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3833 | 0.3833 | 0.3833 | 0.0 | 81.79 Neigh | 0.032661 | 0.032661 | 0.032661 | 0.0 | 6.97 Comm | 0.013838 | 0.013838 | 0.013838 | 0.0 | 2.95 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.09 Other | | 0.03834 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865244 -515.66943 -515.66943 -640.698 -16.193139 -30.015242 -1875.8856 -515.66943 0 865300 -515.67987 -515.67987 18.735071 69.47365 -83.364052 70.095616 -515.67987 0 865400 -515.68031 -515.68031 -8.991317 -32.661289 -34.661392 40.348729 -515.68031 0 865500 -515.68033 -515.68033 -1.4022042 4.9403351 -3.9452846 -5.2016631 -515.68033 0 865600 -515.68033 -515.68033 0.26854458 0.27009857 0.20932449 0.32621067 -515.68033 0 865700 -515.68033 -515.68033 -0.008217366 0.0044786047 -0.014829677 -0.014301026 -515.68033 0 865752 -515.68033 -515.68033 0.00044540937 0.00036082323 0.00042293141 0.00055247347 -515.68033 0 Loop time of 0.646077 on 1 procs for 508 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.669429416 -515.680327554 -515.680327554 Force two-norm initial, final = 1.55229 7.721e-07 Force max component initial, final = 1.48449 4.37263e-07 Final line search alpha, max atom move = 1 4.37263e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48287 | 0.48287 | 0.48287 | 0.0 | 74.74 Neigh | 0.084298 | 0.084298 | 0.084298 | 0.0 | 13.05 Comm | 0.016352 | 0.016352 | 0.016352 | 0.0 | 2.53 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.16 Other | | 0.06141 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 865752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865752 -515.79034 -515.79034 -582.06335 -45.524854 13.552531 -1714.2177 -515.79034 0 865800 -515.79896 -515.79896 -57.829988 -52.432791 76.026795 -197.08397 -515.79896 0 865900 -515.79951 -515.79951 -5.7318516 14.769597 -12.037489 -19.927662 -515.79951 0 866000 -515.79953 -515.79953 1.4471546 -0.018863229 0.53774642 3.8225806 -515.79953 0 866100 -515.79953 -515.79953 0.77750034 2.7461788 1.536979 -1.9506568 -515.79953 0 866200 -515.79953 -515.79953 0.059638581 0.068832605 0.010173691 0.099909449 -515.79953 0 866300 -515.79953 -515.79953 -0.0022346543 -0.0045204363 -0.00237362 0.00019009342 -515.79953 0 866377 -515.79953 -515.79953 4.6019863e-05 4.7123431e-05 3.6190944e-05 5.4745213e-05 -515.79953 0 Loop time of 0.71391 on 1 procs for 625 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.790342607 -515.799527092 -515.799527092 Force two-norm initial, final = 1.42119 7.8219e-08 Force max component initial, final = 1.3559 4.33087e-08 Final line search alpha, max atom move = 1 4.33087e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57093 | 0.57093 | 0.57093 | 0.0 | 79.97 Neigh | 0.042746 | 0.042746 | 0.042746 | 0.0 | 5.99 Comm | 0.019696 | 0.019696 | 0.019696 | 0.0 | 2.76 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.09 Other | | 0.07981 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 866377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866377 -515.894 -515.894 -495.03882 -130.48439 71.15515 -1425.7872 -515.894 0 866400 -515.89968 -515.89968 96.606604 -40.814878 216.37686 114.25783 -515.89968 0 866500 -515.90038 -515.90038 10.333806 3.1896214 11.269437 16.542358 -515.90038 0 866600 -515.90038 -515.90038 0.0049278974 1.4711013 0.4116388 -1.8679564 -515.90038 0 866700 -515.90038 -515.90038 -0.27989407 0.29304557 -0.40674079 -0.72598701 -515.90038 0 866800 -515.90038 -515.90038 0.00044289635 -0.02420966 -0.0063229051 0.031861254 -515.90038 0 866814 -515.90038 -515.90038 0.0033951637 -0.0020089724 0.00048493394 0.01170953 -515.90038 0 Loop time of 0.458297 on 1 procs for 437 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 = -515.893999794 -515.900383666 -515.900383666 Force two-norm initial, final = 1.18901 1.39304e-05 Force max component initial, final = 1.1273 9.25932e-06 Final line search alpha, max atom move = 1 9.25932e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37243 | 0.37243 | 0.37243 | 0.0 | 81.26 Neigh | 0.034794 | 0.034794 | 0.034794 | 0.0 | 7.59 Comm | 0.013856 | 0.013856 | 0.013856 | 0.0 | 3.02 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.09 Other | | 0.03671 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866814 -515.96894 -515.96894 -390.56032 -263.27685 113.99644 -1022.4006 -515.96894 0 866900 -515.97211 -515.97211 17.095005 -24.882758 18.543185 57.624589 -515.97211 0 867000 -515.97218 -515.97218 4.6882165 2.3997208 -1.968657 13.633586 -515.97218 0 867100 -515.97218 -515.97218 -2.5236461 -1.1970133 -3.0842704 -3.2896546 -515.97218 0 867200 -515.97218 -515.97218 0.036142875 0.10384588 -0.01634039 0.020923134 -515.97218 0 867300 -515.97218 -515.97218 0.022848398 0.029084104 0.0035072739 0.035953816 -515.97218 0 867400 -515.97218 -515.97218 0.0046917787 0.009149486 -0.0044643506 0.0093902006 -515.97218 0 867500 -515.97218 -515.97218 -1.1405307e-05 0.00019936177 -0.00027116632 3.7588627e-05 -515.97218 0 867600 -515.97218 -515.97218 1.9976018e-08 -1.1804887e-07 -7.6197621e-08 2.5417455e-07 -515.97218 0 867700 -515.97218 -515.97218 4.2752973e-08 6.6926171e-08 2.7105976e-08 3.4226772e-08 -515.97218 0 867717 -515.97218 -515.97218 -2.1683792e-08 -1.2252835e-08 -3.0339998e-08 -2.2458544e-08 -515.97218 0 Loop time of 1.02758 on 1 procs for 903 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.968938703 -515.972180659 -515.972180659 Force two-norm initial, final = 0.878846 3.1861e-11 Force max component initial, final = 0.808087 2.39723e-11 Final line search alpha, max atom move = 1 2.39723e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87094 | 0.87094 | 0.87094 | 0.0 | 84.76 Neigh | 0.044648 | 0.044648 | 0.044648 | 0.0 | 4.34 Comm | 0.025141 | 0.025141 | 0.025141 | 0.0 | 2.45 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.08 Other | | 0.08584 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867717 -516.00584 -516.00584 -208.94923 -333.05827 207.99856 -501.78799 -516.00584 0 867800 -516.0066 -516.0066 -6.24207 -5.255456 -10.159206 -3.3115485 -516.0066 0 867900 -516.00661 -516.00661 1.4019616 3.9024507 1.1887987 -0.8853647 -516.00661 0 868000 -516.00661 -516.00661 0.77155702 2.0220279 0.87942155 -0.58677837 -516.00661 0 868100 -516.00661 -516.00661 -0.19408888 0.60844637 -0.77733136 -0.41338165 -516.00661 0 868133 -516.00661 -516.00661 0.0043417063 -0.061707166 0.039444904 0.035287381 -516.00661 0 Loop time of 0.421707 on 1 procs for 416 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 = -516.005835385 -516.006607189 -516.006607189 Force two-norm initial, final = 0.519274 7.8771e-05 Force max component initial, final = 0.396506 4.8759e-05 Final line search alpha, max atom move = 1 4.8759e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34591 | 0.34591 | 0.34591 | 0.0 | 82.03 Neigh | 0.029598 | 0.029598 | 0.029598 | 0.0 | 7.02 Comm | 0.012444 | 0.012444 | 0.012444 | 0.0 | 2.95 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.10 Other | | 0.03328 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 868133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868133 -516.00211 -516.00211 -23.641171 -389.94528 285.60048 33.421289 -516.00211 0 868200 -516.00217 -516.00217 -0.046264888 1.1610379 -0.58082763 -0.71900494 -516.00217 0 868298 -516.00217 -516.00217 -0.0083828416 -0.0096855786 -0.0082353868 -0.0072275594 -516.00217 0 Loop time of 0.299181 on 1 procs for 165 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.002113554 -516.002165985 -516.002165985 Force two-norm initial, final = 0.38302 1.17511e-05 Force max component initial, final = 0.30809 7.65376e-06 Final line search alpha, max atom move = 1 7.65376e-06 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27571 | 0.27571 | 0.27571 | 0.0 | 92.15 Neigh | 0.002315 | 0.002315 | 0.002315 | 0.0 | 0.77 Comm | 0.0049438 | 0.0049438 | 0.0049438 | 0.0 | 1.65 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.01 Modify | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.07 Other | | 0.016 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868298 -515.96395 -515.96395 140.56774 -413.90301 335.66989 499.93633 -515.96395 0 868300 -515.96406 -515.96406 31.686333 98.084872 39.772182 -42.798055 -515.96406 0 868400 -515.96478 -515.96478 -1.7763447 3.9361144 1.6371538 -10.902302 -515.96478 0 868500 -515.96478 -515.96478 0.10901225 0.5289989 0.31318999 -0.51515216 -515.96478 0 868600 -515.96478 -515.96478 -0.039695598 -0.028479708 -0.054471693 -0.036135391 -515.96478 0 868609 -515.96478 -515.96478 -0.0061802204 -0.016970463 0.0064775793 -0.0080477778 -515.96478 0 Loop time of 0.446866 on 1 procs for 311 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.963949402 -515.964779846 -515.964779846 Force two-norm initial, final = 0.592935 1.87608e-05 Force max component initial, final = 0.394988 1.34122e-05 Final line search alpha, max atom move = 1 1.34122e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37781 | 0.37781 | 0.37781 | 0.0 | 84.55 Neigh | 0.018481 | 0.018481 | 0.018481 | 0.0 | 4.14 Comm | 0.0092199 | 0.0092199 | 0.0092199 | 0.0 | 2.06 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.07 Other | | 0.04098 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868609 -515.90288 -515.90288 265.65324 -395.89194 354.37153 838.48013 -515.90288 0 868700 -515.90498 -515.90498 -20.339113 -16.569086 -33.456442 -10.99181 -515.90498 0 868800 -515.90501 -515.90501 -1.6718676 -4.2054424 -0.9451307 0.13497036 -515.90501 0 868900 -515.90501 -515.90501 0.6729089 1.9559422 0.65503128 -0.59224679 -515.90501 0 869000 -515.90501 -515.90501 0.089219391 0.046087939 0.13320253 0.088367703 -515.90501 0 869078 -515.90501 -515.90501 -0.001749534 -0.0028908954 -0.0019230425 -0.00043466414 -515.90501 0 Loop time of 0.728734 on 1 procs for 469 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.902878984 -515.905007167 -515.905007167 Force two-norm initial, final = 0.815212 2.83261e-06 Force max component initial, final = 0.66252 2.28511e-06 Final line search alpha, max atom move = 1 2.28511e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55906 | 0.55906 | 0.55906 | 0.0 | 76.72 Neigh | 0.10044 | 0.10044 | 0.10044 | 0.0 | 13.78 Comm | 0.018208 | 0.018208 | 0.018208 | 0.0 | 2.50 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.08 Other | | 0.05035 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 93 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869078 -515.83141 -515.83141 346.07233 -336.87128 345.21644 1029.8718 -515.83141 0 869100 -515.83412 -515.83412 -59.303413 -52.820848 -10.315942 -114.77345 -515.83412 0 869200 -515.83448 -515.83448 -7.5332802 -2.4734553 22.457435 -42.58382 -515.83448 0 869300 -515.83449 -515.83449 0.13625049 1.9568854 -1.298562 -0.24957186 -515.83449 0 869400 -515.83449 -515.83449 -1.7190578 -2.3972057 -1.7103427 -1.0496252 -515.83449 0 869500 -515.83449 -515.83449 0.057823727 0.14156017 -0.32038878 0.35229979 -515.83449 0 869600 -515.83449 -515.83449 0.041400912 -0.14651125 0.056996939 0.21371705 -515.83449 0 869700 -515.83449 -515.83449 0.0098533888 0.006330186 -0.010055497 0.033285477 -515.83449 0 869800 -515.83449 -515.83449 -0.010731905 -0.033652162 0.014643851 -0.013187406 -515.83449 0 869819 -515.83449 -515.83449 4.806424e-05 0.0026869462 0.0019158441 -0.0044585976 -515.83449 0 Loop time of 1.49536 on 1 procs for 741 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.831411476 -515.834485972 -515.834485972 Force two-norm initial, final = 0.937993 5.58761e-06 Force max component initial, final = 0.813879 3.52317e-06 Final line search alpha, max atom move = 1 3.52317e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2033 | 1.2033 | 1.2033 | 0.0 | 80.47 Neigh | 0.10487 | 0.10487 | 0.10487 | 0.0 | 7.01 Comm | 0.04767 | 0.04767 | 0.04767 | 0.0 | 3.19 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.05 Other | | 0.1386 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 81 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869819 -515.76014 -515.76014 387.36402 -242.6486 316.44898 1088.2917 -515.76014 0 869900 -515.76343 -515.76343 -3.4997732 -4.6445101 -2.9728206 -2.8819889 -515.76343 0 870000 -515.76347 -515.76347 -2.742863 -0.8869001 -5.3945009 -1.9471881 -515.76347 0 870100 -515.76347 -515.76347 -2.4334473 -3.2569899 -4.0103838 -0.032968196 -515.76347 0 870200 -515.76347 -515.76347 -0.6302271 0.58082559 -0.85587749 -1.6156294 -515.76347 0 870300 -515.76347 -515.76347 0.010832533 -0.021705054 0.045267979 0.0089346749 -515.76347 0 870400 -515.76347 -515.76347 -0.00013791104 -5.3793239e-05 -0.00020542186 -0.00015451803 -515.76347 0 870470 -515.76347 -515.76347 5.9244643e-07 -2.1945109e-06 -9.3552783e-07 4.907378e-06 -515.76347 0 Loop time of 1.22268 on 1 procs for 651 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.760139421 -515.763472273 -515.763472273 Force two-norm initial, final = 0.957578 8.28216e-09 Force max component initial, final = 0.860231 3.87871e-09 Final line search alpha, max atom move = 1 3.87871e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0607 | 1.0607 | 1.0607 | 0.0 | 86.75 Neigh | 0.042119 | 0.042119 | 0.042119 | 0.0 | 3.44 Comm | 0.019823 | 0.019823 | 0.019823 | 0.0 | 1.62 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.06 Other | | 0.09923 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870470 -515.69692 -515.69692 400.54377 -119.19925 276.48551 1044.3451 -515.69692 0 870500 -515.69965 -515.69965 -34.052781 -76.924656 -44.362184 19.128498 -515.69965 0 870600 -515.69992 -515.69992 -0.58002568 -0.32500777 -1.5875579 0.17248858 -515.69992 0 870700 -515.69992 -515.69992 -0.2031202 0.17607547 -1.3548629 0.56942686 -515.69992 0 870800 -515.69992 -515.69992 -0.0048117919 -0.0044383263 -0.0037779916 -0.0062190579 -515.69992 0 870900 -515.69992 -515.69992 8.8167447e-06 -4.8964189e-05 -6.1077599e-05 0.00013649202 -515.69992 0 870952 -515.69992 -515.69992 6.3126312e-07 4.9798675e-07 7.933728e-07 6.024298e-07 -515.69992 0 Loop time of 0.704208 on 1 procs for 482 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.696921417 -515.699918557 -515.699918557 Force two-norm initial, final = 0.898142 1.37669e-09 Force max component initial, final = 0.825696 6.27414e-10 Final line search alpha, max atom move = 1 6.27414e-10 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54855 | 0.54855 | 0.54855 | 0.0 | 77.90 Neigh | 0.072117 | 0.072117 | 0.072117 | 0.0 | 10.24 Comm | 0.014983 | 0.014983 | 0.014983 | 0.0 | 2.13 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.07 Other | | 0.06798 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 89 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870952 -515.64658 -515.64658 338.69608 -93.673908 213.13652 896.62564 -515.64658 0 871000 -515.64862 -515.64862 -4.6819654 25.089427 24.064392 -63.199715 -515.64862 0 871100 -515.64872 -515.64872 6.3288919 9.1289923 9.8707553 -0.013071946 -515.64872 0 871200 -515.64872 -515.64872 -0.19874905 3.1224198 -2.9743533 -0.74431364 -515.64872 0 871300 -515.64872 -515.64872 0.91982091 -0.42223384 0.83637539 2.3453212 -515.64872 0 871400 -515.64872 -515.64872 0.00054593444 0.023521796 -0.046661782 0.024777789 -515.64872 0 871500 -515.64872 -515.64872 0.0030794257 0.0046994411 0.0022041834 0.0023346525 -515.64872 0 871505 -515.64872 -515.64872 -2.0190648e-05 0.0010812906 -0.0012483094 0.00010644692 -515.64872 0 Loop time of 0.921597 on 1 procs for 553 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.646576602 -515.648717373 -515.648717373 Force two-norm initial, final = 0.76401 1.50261e-06 Force max component initial, final = 0.709087 9.87422e-07 Final line search alpha, max atom move = 1 9.87422e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74622 | 0.74622 | 0.74622 | 0.0 | 80.97 Neigh | 0.033961 | 0.033961 | 0.033961 | 0.0 | 3.69 Comm | 0.030643 | 0.030643 | 0.030643 | 0.0 | 3.33 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.06 Other | | 0.1101 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 75 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871505 -515.60967 -515.60967 279.28633 -32.974159 153.98362 716.84954 -515.60967 0 871600 -515.61097 -515.61097 -9.1012657 -10.761023 -9.8476165 -6.6951577 -515.61097 0 871700 -515.61098 -515.61098 -0.048387899 0.12454664 -0.13671781 -0.13299252 -515.61098 0 871800 -515.61098 -515.61098 0.0088381287 0.018465388 -0.0067462483 0.014795247 -515.61098 0 871900 -515.61098 -515.61098 0.072184259 0.036408716 0.059175259 0.1209688 -515.61098 0 871916 -515.61098 -515.61098 0.0029945136 0.0050642388 0.0052073038 -0.0012880017 -515.61098 0 Loop time of 0.932403 on 1 procs for 411 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.609668496 -515.610979326 -515.610979326 Force two-norm initial, final = 0.60349 8.54469e-06 Force max component initial, final = 0.567039 4.11985e-06 Final line search alpha, max atom move = 1 4.11985e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78506 | 0.78506 | 0.78506 | 0.0 | 84.20 Neigh | 0.025555 | 0.025555 | 0.025555 | 0.0 | 2.74 Comm | 0.02985 | 0.02985 | 0.02985 | 0.0 | 3.20 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.01 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.05 Other | | 0.0914 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871916 -515.58764 -515.58764 197.86637 -11.725806 100.18037 505.14453 -515.58764 0 872000 -515.58822 -515.58822 10.316332 20.234358 9.6251756 1.0894611 -515.58822 0 872100 -515.58822 -515.58822 -0.0034842199 0.0097046528 -0.030732082 0.01057477 -515.58822 0 872200 -515.58822 -515.58822 0.043279319 0.0063040655 0.058283622 0.065250268 -515.58822 0 872300 -515.58822 -515.58822 0.0041639734 0.00056503303 0.012924058 -0.00099717036 -515.58822 0 872342 -515.58822 -515.58822 -0.00011231983 -0.00011672068 -9.4388499e-05 -0.00012585031 -515.58822 0 Loop time of 0.62433 on 1 procs for 426 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.587635054 -515.58822458 -515.58822458 Force two-norm initial, final = 0.420859 3.62561e-07 Force max component initial, final = 0.399651 9.95662e-08 Final line search alpha, max atom move = 1 9.95662e-08 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49339 | 0.49339 | 0.49339 | 0.0 | 79.03 Neigh | 0.053768 | 0.053768 | 0.053768 | 0.0 | 8.61 Comm | 0.015814 | 0.015814 | 0.015814 | 0.0 | 2.53 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.08 Other | | 0.06074 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 872342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872342 -515.57871 -515.57871 97.85851 -24.150575 44.852438 272.87367 -515.57871 0 872400 -515.57884 -515.57884 -0.99016505 -1.6242182 -1.169173 -0.17710393 -515.57884 0 872500 -515.57885 -515.57885 0.032438227 0.30804125 -0.16887978 -0.041846784 -515.57885 0 872555 -515.57885 -515.57885 0.0026841526 0.018729794 0.0026412899 -0.013318627 -515.57885 0 Loop time of 0.378903 on 1 procs for 213 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.578711326 -515.578847425 -515.578847425 Force two-norm initial, final = 0.223696 5.85487e-05 Force max component initial, final = 0.215916 1.48215e-05 Final line search alpha, max atom move = 1 1.48215e-05 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29971 | 0.29971 | 0.29971 | 0.0 | 79.10 Neigh | 0.036704 | 0.036704 | 0.036704 | 0.0 | 9.69 Comm | 0.0077612 | 0.0077612 | 0.0077612 | 0.0 | 2.05 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.07 Other | | 0.03443 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 872555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872555 -515.58269 -515.58269 23.064482 52.864276 -13.983506 30.312676 -515.58269 0 872600 -515.5827 -515.5827 -1.1725885 -0.17489926 -0.67382252 -2.6690438 -515.5827 0 872700 -515.5827 -515.5827 -0.11415849 0.52455436 -0.58771833 -0.2793115 -515.5827 0 872800 -515.5827 -515.5827 -0.027211791 -0.035733396 -0.21928403 0.17338205 -515.5827 0 872900 -515.5827 -515.5827 -0.060936886 -0.057661758 -0.11054978 -0.014599119 -515.5827 0 873000 -515.5827 -515.5827 9.4643598e-06 -7.3878637e-05 -0.00016505865 0.00026733036 -515.5827 0 873100 -515.5827 -515.5827 -2.868532e-08 -5.7205737e-08 -1.9399751e-08 -9.450473e-09 -515.5827 0 873137 -515.5827 -515.5827 5.6835177e-09 3.4742341e-09 8.0339402e-09 5.5423789e-09 -515.5827 0 Loop time of 0.679317 on 1 procs for 582 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.582686405 -515.582696851 -515.582696851 Force two-norm initial, final = 0.0532159 2.60922e-11 Force max component initial, final = 0.0418326 6.35758e-12 Final line search alpha, max atom move = 1 6.35758e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59751 | 0.59751 | 0.59751 | 0.0 | 87.96 Neigh | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.16 Comm | 0.018118 | 0.018118 | 0.018118 | 0.0 | 2.67 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.11 Other | | 0.06176 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873137 -515.59958 -515.59958 -58.585528 62.707427 -62.623011 -175.841 -515.59958 0 873200 -515.59979 -515.59979 -1.9509236 -1.3373019 -2.3876512 -2.1278176 -515.59979 0 873300 -515.59979 -515.59979 -0.86239515 0.40912467 -2.2527264 -0.74358372 -515.59979 0 873383 -515.59979 -515.59979 0.049919594 0.14310782 0.0054534451 0.0011975118 -515.59979 0 Loop time of 0.301593 on 1 procs for 246 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.599576607 -515.599793627 -515.599793627 Force two-norm initial, final = 0.173375 0.000130835 Force max component initial, final = 0.139148 0.000113237 Final line search alpha, max atom move = 1 0.000113237 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24962 | 0.24962 | 0.24962 | 0.0 | 82.77 Neigh | 0.015315 | 0.015315 | 0.015315 | 0.0 | 5.08 Comm | 0.0090168 | 0.0090168 | 0.0090168 | 0.0 | 2.99 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.10 Other | | 0.02729 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 873383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873383 -515.63072 -515.63072 -179.47168 35.049752 -120.23677 -453.22801 -515.63072 0 873400 -515.63144 -515.63144 -68.280639 -36.39745 -105.00779 -63.436678 -515.63144 0 873500 -515.63153 -515.63153 -8.1577473 -15.596178 -20.963145 12.086081 -515.63153 0 873600 -515.63154 -515.63154 -0.95990264 -2.1418928 -1.3740456 0.63623043 -515.63154 0 873700 -515.63154 -515.63154 0.32806951 -0.10202541 0.57898668 0.50724725 -515.63154 0 873800 -515.63154 -515.63154 -0.068288754 -0.099672885 -0.041254065 -0.063939313 -515.63154 0 873863 -515.63154 -515.63154 8.1682813e-06 0.000105762 0.00014835842 -0.00022961558 -515.63154 0 Loop time of 0.58383 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.630718878 -515.631539251 -515.631539251 Force two-norm initial, final = 0.396281 3.35175e-07 Force max component initial, final = 0.358633 1.81693e-07 Final line search alpha, max atom move = 1 1.81693e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48363 | 0.48363 | 0.48363 | 0.0 | 82.84 Neigh | 0.029061 | 0.029061 | 0.029061 | 0.0 | 4.98 Comm | 0.017516 | 0.017516 | 0.017516 | 0.0 | 3.00 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.10 Other | | 0.05294 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873863 -515.67456 -515.67456 -241.49328 108.54572 -172.27185 -660.7537 -515.67456 0 873900 -515.67606 -515.67606 -9.4863962 -29.267548 -7.0122781 7.8206372 -515.67606 0 874000 -515.67614 -515.67614 -10.411381 15.458791 -26.894543 -19.798392 -515.67614 0 874100 -515.67614 -515.67614 -0.50555041 -0.75625102 1.6129834 -2.3733837 -515.67614 0 874200 -515.67614 -515.67614 -0.27407206 -0.23504005 0.37050957 -0.95768568 -515.67614 0 874300 -515.67614 -515.67614 -0.0039720977 0.024467943 0.013843327 -0.050227563 -515.67614 0 874400 -515.67614 -515.67614 -2.4326861e-05 0.00035375343 -1.0469774e-05 -0.00041626424 -515.67614 0 874488 -515.67614 -515.67614 -1.7660404e-06 -1.4550784e-06 -1.7834577e-06 -2.059585e-06 -515.67614 0 Loop time of 0.802237 on 1 procs for 625 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.674563786 -515.67614134 -515.67614134 Force two-norm initial, final = 0.576698 6.52142e-09 Force max component initial, final = 0.522774 1.62955e-09 Final line search alpha, max atom move = 1 1.62955e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66493 | 0.66493 | 0.66493 | 0.0 | 82.88 Neigh | 0.043729 | 0.043729 | 0.043729 | 0.0 | 5.45 Comm | 0.023439 | 0.023439 | 0.023439 | 0.0 | 2.92 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.09 Other | | 0.06921 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 874488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874488 -515.73012 -515.73012 -313.23967 84.004103 -229.63861 -794.08451 -515.73012 0 874500 -515.73203 -515.73203 48.274062 46.150993 42.241688 56.429505 -515.73203 0 874600 -515.73245 -515.73245 -1.1164572 -1.4690377 -6.1347939 4.2544601 -515.73245 0 874700 -515.73246 -515.73246 1.9686599 -0.78279233 1.4648063 5.2239658 -515.73246 0 874800 -515.73246 -515.73246 0.44317309 1.1795894 0.49564048 -0.34571056 -515.73246 0 874900 -515.73246 -515.73246 0.0068850624 0.014867526 0.04813487 -0.042347208 -515.73246 0 875000 -515.73246 -515.73246 -8.6097006e-06 -0.00021190625 6.7261968e-06 0.00017935095 -515.73246 0 875051 -515.73246 -515.73246 0.00017138423 6.4586191e-05 0.00038089236 6.867415e-05 -515.73246 0 Loop time of 0.699566 on 1 procs for 563 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.730121337 -515.732459691 -515.732459691 Force two-norm initial, final = 0.694074 3.10912e-07 Force max component initial, final = 0.628146 3.01237e-07 Final line search alpha, max atom move = 1 3.01237e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57355 | 0.57355 | 0.57355 | 0.0 | 81.99 Neigh | 0.044297 | 0.044297 | 0.044297 | 0.0 | 6.33 Comm | 0.020111 | 0.020111 | 0.020111 | 0.0 | 2.87 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.10 Other | | 0.0608 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 875051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875051 -515.79373 -515.79373 -292.87772 203.11758 -259.2846 -822.46615 -515.79373 0 875100 -515.79617 -515.79617 29.899702 92.462926 -28.261097 25.497278 -515.79617 0 875200 -515.79634 -515.79634 3.0746971 14.104379 2.4537353 -7.3340234 -515.79634 0 875300 -515.79634 -515.79634 -0.28168809 -1.343382 -1.1793279 1.6776457 -515.79634 0 875400 -515.79634 -515.79634 -0.093096931 -1.0939702 0.54837676 0.26630267 -515.79634 0 875471 -515.79634 -515.79634 0.017028687 -0.016126882 0.0034877719 0.063725171 -515.79634 0 Loop time of 0.557347 on 1 procs for 420 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.793726318 -515.796338495 -515.796338495 Force two-norm initial, final = 0.739642 6.94029e-05 Force max component initial, final = 0.650445 5.03998e-05 Final line search alpha, max atom move = 1 5.03998e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45672 | 0.45672 | 0.45672 | 0.0 | 81.95 Neigh | 0.039435 | 0.039435 | 0.039435 | 0.0 | 7.08 Comm | 0.016114 | 0.016114 | 0.016114 | 0.0 | 2.89 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.09 Other | | 0.04452 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875471 -515.85808 -515.85808 -249.04577 298.98476 -281.41341 -764.70867 -515.85808 0 875500 -515.86027 -515.86027 -8.1790653 -6.9314398 -34.941345 17.335589 -515.86027 0 875600 -515.86048 -515.86048 -0.9514132 7.6340676 -6.5116229 -3.9766843 -515.86048 0 875700 -515.86048 -515.86048 -2.0119987 -2.5320572 -0.5676584 -2.9362805 -515.86048 0 875800 -515.86048 -515.86048 -0.8650913 -0.74162427 -0.44575565 -1.407894 -515.86048 0 875891 -515.86048 -515.86048 0.069741307 -0.15928025 0.20226507 0.1662391 -515.86048 0 Loop time of 0.554635 on 1 procs for 420 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.858084663 -515.860482228 -515.860482228 Force two-norm initial, final = 0.723353 0.000243721 Force max component initial, final = 0.604635 0.000159911 Final line search alpha, max atom move = 1 0.000159911 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4565 | 0.4565 | 0.4565 | 0.0 | 82.31 Neigh | 0.035221 | 0.035221 | 0.035221 | 0.0 | 6.35 Comm | 0.015845 | 0.015845 | 0.015845 | 0.0 | 2.86 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.10 Other | | 0.04641 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 875891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875891 -515.91418 -515.91418 -216.09087 341.2767 -295.04329 -694.50601 -515.91418 0 875900 -515.9155 -515.9155 -134.63551 -26.792524 -162.10573 -215.00827 -515.9155 0 876000 -515.91608 -515.91608 -11.37627 -24.110248 -9.3504703 -0.66809287 -515.91608 0 876100 -515.91611 -515.91611 0.16932337 0.30770844 -2.0461614 2.2464231 -515.91611 0 876200 -515.91611 -515.91611 -0.10426325 -0.25259695 0.033309628 -0.093502418 -515.91611 0 876300 -515.91611 -515.91611 -0.0017630933 -0.019228747 0.0052259577 0.0087135094 -515.91611 0 876317 -515.91611 -515.91611 0.00015324607 0.0018769465 -0.002459635 0.0010424267 -515.91611 0 Loop time of 0.588939 on 1 procs for 426 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.914179053 -515.916108822 -515.916108822 Force two-norm initial, final = 0.683657 3.71925e-06 Force max component initial, final = 0.549023 1.94428e-06 Final line search alpha, max atom move = 1 1.94428e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47907 | 0.47907 | 0.47907 | 0.0 | 81.34 Neigh | 0.044258 | 0.044258 | 0.044258 | 0.0 | 7.51 Comm | 0.017063 | 0.017063 | 0.017063 | 0.0 | 2.90 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.09 Other | | 0.04789 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876317 -515.95347 -515.95347 -130.17687 370.63726 -290.12144 -471.04641 -515.95347 0 876400 -515.95433 -515.95433 -26.869364 -15.991883 -39.315867 -25.300341 -515.95433 0 876500 -515.95434 -515.95434 -0.57560577 0.15243603 -1.8139665 -0.065286852 -515.95434 0 876600 -515.95434 -515.95434 0.22342665 0.22961681 -0.11084876 0.55151189 -515.95434 0 876700 -515.95434 -515.95434 0.34946936 0.65299593 0.29054728 0.10486487 -515.95434 0 876800 -515.95434 -515.95434 -0.002641569 -0.0029403005 -0.0036066142 -0.0013777922 -515.95434 0 876822 -515.95434 -515.95434 0.0011762156 0.0028085997 0.0034094932 -0.0026894462 -515.95434 0 Loop time of 0.630329 on 1 procs for 505 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 = -515.953473384 -515.954339558 -515.954339558 Force two-norm initial, final = 0.541866 4.11506e-06 Force max component initial, final = 0.372307 2.69489e-06 Final line search alpha, max atom move = 1 2.69489e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52509 | 0.52509 | 0.52509 | 0.0 | 83.30 Neigh | 0.030433 | 0.030433 | 0.030433 | 0.0 | 4.83 Comm | 0.018512 | 0.018512 | 0.018512 | 0.0 | 2.94 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.10 Other | | 0.05556 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 876822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876822 -515.96448 -515.96448 -18.698757 351.76826 -262.12348 -145.74105 -515.96448 0 876900 -515.96456 -515.96456 3.6822001 3.1048504 2.8397152 5.1020348 -515.96456 0 877000 -515.96456 -515.96456 0.83832803 -2.1611977 1.151759 3.5244227 -515.96456 0 877100 -515.96456 -515.96456 0.47771684 0.40268645 0.407004 0.62346008 -515.96456 0 877200 -515.96456 -515.96456 -0.0085790166 0.026188058 -0.080525728 0.02860062 -515.96456 0 877300 -515.96456 -515.96456 -0.015519497 -0.018879688 -0.016638862 -0.01103994 -515.96456 0 877400 -515.96456 -515.96456 -0.00027673148 1.452893e-05 -0.00099102951 0.00014630613 -515.96456 0 877500 -515.96456 -515.96456 -8.634096e-07 -1.3070062e-06 -8.243227e-06 6.9600044e-06 -515.96456 0 877600 -515.96456 -515.96456 -4.2325414e-09 -1.4644366e-08 -1.7521262e-08 1.9468003e-08 -515.96456 0 877623 -515.96456 -515.96456 -1.9717739e-09 1.631277e-10 4.2881451e-09 -1.0366594e-08 -515.96456 0 Loop time of 1.03314 on 1 procs for 801 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.964475695 -515.964562621 -515.964562621 Force two-norm initial, final = 0.366304 2.75018e-11 Force max component initial, final = 0.278002 8.19306e-12 Final line search alpha, max atom move = 1 8.19306e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87998 | 0.87998 | 0.87998 | 0.0 | 85.17 Neigh | 0.0084367 | 0.0084367 | 0.0084367 | 0.0 | 0.82 Comm | 0.025704 | 0.025704 | 0.025704 | 0.0 | 2.49 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.09 Other | | 0.1178 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 877623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877623 -515.93844 -515.93844 134.78139 299.62526 -206.81748 311.5364 -515.93844 0 877700 -515.93889 -515.93889 -1.210056 -7.6046593 1.340681 2.6338102 -515.93889 0 877800 -515.9389 -515.9389 0.5027636 0.26521334 1.7043447 -0.46126719 -515.9389 0 877900 -515.9389 -515.9389 0.89326559 0.99905519 1.0510861 0.62965546 -515.9389 0 878000 -515.9389 -515.9389 0.40771037 0.057902629 0.60482087 0.5604076 -515.9389 0 878100 -515.9389 -515.9389 0.0056693695 0.015683954 -0.022258642 0.023582796 -515.9389 0 878200 -515.9389 -515.9389 0.00019534102 3.8869016e-05 0.00025760491 0.00028954913 -515.9389 0 878298 -515.9389 -515.9389 1.8027325e-06 5.2919088e-06 -5.558255e-06 5.6745437e-06 -515.9389 0 Loop time of 0.833345 on 1 procs for 675 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.938441109 -515.938898673 -515.938898673 Force two-norm initial, final = 0.393265 1.30036e-08 Force max component initial, final = 0.246203 4.48448e-09 Final line search alpha, max atom move = 1 4.48448e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70771 | 0.70771 | 0.70771 | 0.0 | 84.92 Neigh | 0.017415 | 0.017415 | 0.017415 | 0.0 | 2.09 Comm | 0.022358 | 0.022358 | 0.022358 | 0.0 | 2.68 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.10 Other | | 0.08491 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878298 -515.87469 -515.87469 303.74004 231.47799 -134.94953 814.69166 -515.87469 0 878300 -515.87485 -515.87485 46.354138 98.263625 195.99817 -155.19938 -515.87485 0 878400 -515.87725 -515.87725 11.304239 11.270415 5.8892174 16.753085 -515.87725 0 878500 -515.87726 -515.87726 1.8791234 1.7048592 2.0960734 1.8364377 -515.87726 0 878600 -515.87726 -515.87726 1.3363137 3.6099322 1.0382181 -0.63920918 -515.87726 0 878700 -515.87726 -515.87726 0.037832635 -0.029612192 0.20739066 -0.064280563 -515.87726 0 878773 -515.87726 -515.87726 0.0017716748 0.00058377927 0.01075306 -0.0060218152 -515.87726 0 Loop time of 0.909237 on 1 procs for 475 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.874692405 -515.87725968 -515.87725968 Force two-norm initial, final = 0.721408 1.24201e-05 Force max component initial, final = 0.643897 8.50117e-06 Final line search alpha, max atom move = 1 8.50117e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74572 | 0.74572 | 0.74572 | 0.0 | 82.02 Neigh | 0.039778 | 0.039778 | 0.039778 | 0.0 | 4.37 Comm | 0.016766 | 0.016766 | 0.016766 | 0.0 | 1.84 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.06 Other | | 0.1063 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 878773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878773 -515.78126 -515.78126 402.74576 100.51586 -93.907725 1201.6291 -515.78126 0 878800 -515.78616 -515.78616 -14.331575 -66.49534 -6.1185982 29.619212 -515.78616 0 878900 -515.78663 -515.78663 -31.5722 -21.138083 -29.954589 -43.623928 -515.78663 0 879000 -515.78664 -515.78664 -0.14984384 -1.0855819 0.60880677 0.0272436 -515.78664 0 879100 -515.78664 -515.78664 -0.00055157607 -0.041345787 0.018514185 0.021176874 -515.78664 0 879129 -515.78664 -515.78664 -0.0021566812 -0.036306846 0.055874335 -0.026037533 -515.78664 0 Loop time of 0.76467 on 1 procs for 356 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.781264933 -515.786641075 -515.786641075 Force two-norm initial, final = 1.02239 5.69685e-05 Force max component initial, final = 0.949921 4.41843e-05 Final line search alpha, max atom move = 1 4.41843e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59293 | 0.59293 | 0.59293 | 0.0 | 77.54 Neigh | 0.048445 | 0.048445 | 0.048445 | 0.0 | 6.34 Comm | 0.036432 | 0.036432 | 0.036432 | 0.0 | 4.76 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.05 Other | | 0.08641 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879129 -515.66824 -515.66824 499.38149 -13.912527 -46.595763 1558.6528 -515.66824 0 879200 -515.67644 -515.67644 -27.857548 -38.339736 -7.7156239 -37.517284 -515.67644 0 879300 -515.67657 -515.67657 5.1096996 1.6129841 9.8802086 3.8359063 -515.67657 0 879400 -515.67657 -515.67657 -3.8864317 -2.760972 2.8870068 -11.78533 -515.67657 0 879500 -515.67657 -515.67657 -0.46857052 -0.50297865 -0.48715933 -0.41557357 -515.67657 0 879600 -515.67657 -515.67657 -0.025360356 -0.087115418 0.063436276 -0.052401927 -515.67657 0 879700 -515.67657 -515.67657 -0.01330412 0.015602626 -0.01197914 -0.043535846 -515.67657 0 879726 -515.67657 -515.67657 -0.01484132 -0.01575195 -0.027808564 -0.00096344567 -515.67657 0 Loop time of 0.799017 on 1 procs for 597 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.668242929 -515.676569816 -515.676569816 Force two-norm initial, final = 1.31175 2.98203e-05 Force max component initial, final = 1.23252 2.19979e-05 Final line search alpha, max atom move = 1 2.19979e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60644 | 0.60644 | 0.60644 | 0.0 | 75.90 Neigh | 0.11177 | 0.11177 | 0.11177 | 0.0 | 13.99 Comm | 0.021237 | 0.021237 | 0.021237 | 0.0 | 2.66 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.09 Other | | 0.05871 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 120 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879726 -515.54851 -515.54851 582.83518 -59.472911 24.537863 1783.4406 -515.54851 0 879800 -515.55869 -515.55869 8.5126712 -14.07821 11.282605 28.333618 -515.55869 0 879900 -515.55885 -515.55885 -6.6570151 -10.382315 1.6454855 -11.234216 -515.55885 0 880000 -515.55885 -515.55885 1.0121263 2.3081312 0.96563749 -0.23738985 -515.55885 0 880100 -515.55885 -515.55885 0.48552783 0.50119479 0.59905474 0.35633396 -515.55885 0 880200 -515.55885 -515.55885 -0.042253587 -0.069051625 -0.046710039 -0.010999099 -515.55885 0 880300 -515.55885 -515.55885 -0.00034841867 -0.00070884412 -3.3838256e-05 -0.00030257362 -515.55885 0 880400 -515.55885 -515.55885 -5.0822352e-05 -5.7529482e-05 -0.00026984016 0.00017490258 -515.55885 0 880495 -515.55885 -515.55885 8.6245943e-08 -4.1272981e-08 -7.672165e-08 3.7673246e-07 -515.55885 0 Loop time of 1.22658 on 1 procs for 769 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.548509045 -515.558852547 -515.558852547 Force two-norm initial, final = 1.49571 8.55068e-10 Force max component initial, final = 1.41081 2.9798e-10 Final line search alpha, max atom move = 1 2.9798e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0432 | 1.0432 | 1.0432 | 0.0 | 85.05 Neigh | 0.035 | 0.035 | 0.035 | 0.0 | 2.85 Comm | 0.02442 | 0.02442 | 0.02442 | 0.0 | 1.99 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.07 Other | | 0.123 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 880495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880495 -515.43274 -515.43274 587.50571 -78.768549 16.086941 1825.1988 -515.43274 0 880500 -515.43961 -515.43961 -799.66463 -758.94049 -789.14963 -850.90377 -515.43961 0 880600 -515.44284 -515.44284 9.871973 -6.5613743 16.33947 19.837823 -515.44284 0 880700 -515.44287 -515.44287 1.246853 -1.660546 2.5839766 2.8171286 -515.44287 0 880800 -515.44287 -515.44287 -0.0033452075 -0.094654007 0.18521201 -0.10059362 -515.44287 0 880900 -515.44287 -515.44287 0.081937668 0.17753818 0.0023890208 0.065885806 -515.44287 0 881000 -515.44287 -515.44287 0.00010601738 0.00020724144 0.00037465677 -0.00026384608 -515.44287 0 881100 -515.44287 -515.44287 6.9778393e-06 8.2432202e-06 3.66873e-07 1.2323425e-05 -515.44287 0 881200 -515.44287 -515.44287 2.6809561e-09 -8.5620956e-08 4.4750357e-08 4.8913468e-08 -515.44287 0 881290 -515.44287 -515.44287 -3.2597415e-09 -3.6509972e-09 -4.3948868e-09 -1.7333403e-09 -515.44287 0 Loop time of 0.972415 on 1 procs for 795 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.432740667 -515.442870011 -515.442870011 Force two-norm initial, final = 1.52831 6.14102e-12 Force max component initial, final = 1.44449 3.4796e-12 Final line search alpha, max atom move = 1 3.4796e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81212 | 0.81212 | 0.81212 | 0.0 | 83.52 Neigh | 0.055495 | 0.055495 | 0.055495 | 0.0 | 5.71 Comm | 0.03824 | 0.03824 | 0.03824 | 0.0 | 3.93 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.08 Other | | 0.06564 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881290 -515.32551 -515.32551 571.06156 -61.859645 39.4355 1735.6088 -515.32551 0 881300 -515.33294 -515.33294 23.965244 -48.767467 94.718705 25.944495 -515.33294 0 881400 -515.33469 -515.33469 -28.986852 -52.223647 -57.156666 22.419758 -515.33469 0 881500 -515.33472 -515.33472 10.131705 8.1291065 11.799128 10.466881 -515.33472 0 881600 -515.33472 -515.33472 -0.38952732 -1.1071344 0.82303446 -0.88448205 -515.33472 0 881697 -515.33472 -515.33472 0.024318951 0.016057681 0.025517414 0.031381758 -515.33472 0 Loop time of 0.440429 on 1 procs for 407 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 = -515.325510793 -515.334720809 -515.334720809 Force two-norm initial, final = 1.45399 3.98552e-05 Force max component initial, final = 1.37418 2.48447e-05 Final line search alpha, max atom move = 1 2.48447e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35657 | 0.35657 | 0.35657 | 0.0 | 80.96 Neigh | 0.032416 | 0.032416 | 0.032416 | 0.0 | 7.36 Comm | 0.014058 | 0.014058 | 0.014058 | 0.0 | 3.19 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.10 Other | | 0.03685 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 881697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881697 -515.3662 -515.3662 -151.2001 -50.610635 53.456976 -456.44663 -515.3662 0 881700 -515.36635 -515.36635 107.53974 43.767798 -355.91461 634.76604 -515.36635 0 881800 -515.36694 -515.36694 -2.773644 -8.4110187 0.082110971 0.0079757569 -515.36694 0 881900 -515.36694 -515.36694 0.12507257 0.28865393 -0.11394308 0.20050687 -515.36694 0 882000 -515.36694 -515.36694 0.067950588 0.021762876 0.206588 -0.024499111 -515.36694 0 882092 -515.36694 -515.36694 -0.044551942 -0.061643224 -0.036225203 -0.035787398 -515.36694 0 Loop time of 0.510852 on 1 procs for 395 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.366202776 -515.366941945 -515.366941945 Force two-norm initial, final = 0.387196 7.69441e-05 Force max component initial, final = 0.361548 4.88214e-05 Final line search alpha, max atom move = 1 4.88214e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44022 | 0.44022 | 0.44022 | 0.0 | 86.17 Neigh | 0.025864 | 0.025864 | 0.025864 | 0.0 | 5.06 Comm | 0.0125 | 0.0125 | 0.0125 | 0.0 | 2.45 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.07 Other | | 0.03182 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882092 -515.2629 -515.2629 482.72253 -135.6436 40.359003 1543.4522 -515.2629 0 882100 -515.26863 -515.26863 -577.55212 -819.23361 -246.77855 -666.64419 -515.26863 0 882200 -515.27012 -515.27012 -29.723102 -12.842673 -49.014245 -27.312388 -515.27012 0 882300 -515.27015 -515.27015 5.6489287 0.12922067 10.14369 6.6738755 -515.27015 0 882400 -515.27015 -515.27015 0.0031470191 0.0072472264 0.0050175396 -0.0028237085 -515.27015 0 882500 -515.27015 -515.27015 0.0001887515 0.0022872419 0.0014942233 -0.0032152106 -515.27015 0 882600 -515.27015 -515.27015 -2.8831213e-07 -2.5352101e-07 -2.865103e-07 -3.2490509e-07 -515.27015 0 882640 -515.27015 -515.27015 4.5347665e-09 -1.2468004e-09 -7.1859115e-10 1.5569691e-08 -515.27015 0 Loop time of 0.556277 on 1 procs for 548 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 = -515.262897712 -515.270153847 -515.270153847 Force two-norm initial, final = 1.29616 1.73537e-11 Force max component initial, final = 1.2224 1.23301e-11 Final line search alpha, max atom move = 1 1.23301e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45732 | 0.45732 | 0.45732 | 0.0 | 82.21 Neigh | 0.038133 | 0.038133 | 0.038133 | 0.0 | 6.85 Comm | 0.016423 | 0.016423 | 0.016423 | 0.0 | 2.95 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.10 Other | | 0.04374 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 882640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882640 -515.17903 -515.17903 417.56241 -146.92276 35.14725 1364.4627 -515.17903 0 882700 -515.18449 -515.18449 -123.93449 -167.48512 -134.92704 -69.3913 -515.18449 0 882800 -515.18467 -515.18467 1.7857493 2.4981291 2.6409179 0.21820083 -515.18467 0 882900 -515.18467 -515.18467 1.429124 1.5398299 2.733963 0.013579105 -515.18467 0 883000 -515.18467 -515.18467 -0.51858922 -0.50487074 -0.2965987 -0.75429823 -515.18467 0 883090 -515.18467 -515.18467 -0.16701127 -0.1400683 -0.174489 -0.18647651 -515.18467 0 Loop time of 0.491186 on 1 procs for 450 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 = -515.179026944 -515.184673821 -515.184673821 Force two-norm initial, final = 1.14693 0.000267013 Force max component initial, final = 1.08104 0.000147732 Final line search alpha, max atom move = 1 0.000147732 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4031 | 0.4031 | 0.4031 | 0.0 | 82.07 Neigh | 0.031739 | 0.031739 | 0.031739 | 0.0 | 6.46 Comm | 0.014842 | 0.014842 | 0.014842 | 0.0 | 3.02 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.10 Other | | 0.04095 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 883090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883090 -515.10804 -515.10804 368.24173 -102.24757 39.060259 1167.9125 -515.10804 0 883100 -515.11136 -515.11136 49.199367 -22.034985 155.08397 14.54911 -515.11136 0 883200 -515.11217 -515.11217 2.8668314 27.067797 -12.75695 -5.7103524 -515.11217 0 883300 -515.11219 -515.11219 -0.091969915 0.31487421 0.32698841 -0.91777237 -515.11219 0 883400 -515.11219 -515.11219 0.13837622 -0.76934083 0.76790723 0.41656225 -515.11219 0 883500 -515.11219 -515.11219 -0.19086161 0.41690728 -0.53440184 -0.45509026 -515.11219 0 883600 -515.11219 -515.11219 -0.0163129 -0.0031947445 -0.032861517 -0.012882439 -515.11219 0 883664 -515.11219 -515.11219 -0.01668941 -0.073304616 -0.0050895294 0.028325916 -515.11219 0 Loop time of 0.603775 on 1 procs for 574 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.108044511 -515.112188126 -515.112188126 Force two-norm initial, final = 0.979609 6.95639e-05 Force max component initial, final = 0.925626 5.8118e-05 Final line search alpha, max atom move = 1 5.8118e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49479 | 0.49479 | 0.49479 | 0.0 | 81.95 Neigh | 0.044637 | 0.044637 | 0.044637 | 0.0 | 7.39 Comm | 0.017528 | 0.017528 | 0.017528 | 0.0 | 2.90 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.09 Other | | 0.04616 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 883664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883664 -515.05126 -515.05126 279.35331 -74.456808 -15.50531 928.02204 -515.05126 0 883700 -515.05378 -515.05378 6.472138 -2.32168 0.10163906 21.636455 -515.05378 0 883800 -515.05392 -515.05392 -0.045085154 -0.21274253 0.029408509 0.048078563 -515.05392 0 883900 -515.05392 -515.05392 0.11798026 0.19488291 0.99671832 -0.83766043 -515.05392 0 884000 -515.05392 -515.05392 0.01893621 0.037582591 -0.010975003 0.030201041 -515.05392 0 884093 -515.05392 -515.05392 -0.00011574511 -0.00031436114 6.6048436e-05 -9.8922619e-05 -515.05392 0 Loop time of 0.482954 on 1 procs for 429 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.051264231 -515.053919224 -515.053919224 Force two-norm initial, final = 0.777495 2.67213e-07 Force max component initial, final = 0.735719 2.49287e-07 Final line search alpha, max atom move = 1 2.49287e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40338 | 0.40338 | 0.40338 | 0.0 | 83.52 Neigh | 0.028603 | 0.028603 | 0.028603 | 0.0 | 5.92 Comm | 0.013396 | 0.013396 | 0.013396 | 0.0 | 2.77 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.09 Other | | 0.03708 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 884093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884093 -515.0095 -515.0095 224.35802 -5.2732405 -26.626237 704.97354 -515.0095 0 884100 -515.01056 -515.01056 92.559968 -0.23421847 -24.91994 302.83406 -515.01056 0 884200 -515.01105 -515.01105 -1.237823 -2.7723737 7.7872724 -8.7283675 -515.01105 0 884300 -515.01105 -515.01105 -0.0095336716 0.038674879 0.0064519845 -0.073727878 -515.01105 0 884400 -515.01105 -515.01105 0.00052164076 0.0053909401 0.0018825339 -0.0057085517 -515.01105 0 884444 -515.01105 -515.01105 0.00012661857 -0.0001410741 0.00038773066 0.00013319914 -515.01105 0 Loop time of 0.390573 on 1 procs for 351 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 = -515.009502201 -515.011050119 -515.011050119 Force two-norm initial, final = 0.589072 3.62839e-07 Force max component initial, final = 0.559024 3.07525e-07 Final line search alpha, max atom move = 1 3.07525e-07 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3247 | 0.3247 | 0.3247 | 0.0 | 83.13 Neigh | 0.020948 | 0.020948 | 0.020948 | 0.0 | 5.36 Comm | 0.011459 | 0.011459 | 0.011459 | 0.0 | 2.93 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.10 Other | | 0.03302 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 884444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884444 -514.98328 -514.98328 178.26118 67.595745 -19.482726 486.67052 -514.98328 0 884500 -514.98401 -514.98401 6.5455073 31.687594 -15.496458 3.4453864 -514.98401 0 884600 -514.98403 -514.98403 1.0916557 0.93502096 0.54293247 1.7970137 -514.98403 0 884700 -514.98403 -514.98403 0.047223183 0.03532109 0.07932071 0.027027749 -514.98403 0 884800 -514.98403 -514.98403 -3.7781554e-05 -0.0078401001 0.01157195 -0.0038451945 -514.98403 0 884900 -514.98403 -514.98403 -0.0024927936 -0.003518938 -0.0040569331 9.7490278e-05 -514.98403 0 884970 -514.98403 -514.98403 7.0771369e-05 8.741849e-05 7.6105588e-05 4.879003e-05 -514.98403 0 Loop time of 0.582669 on 1 procs for 526 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 = -514.983284455 -514.984027236 -514.984027236 Force two-norm initial, final = 0.41007 1.00081e-07 Force max component initial, final = 0.38599 6.93421e-08 Final line search alpha, max atom move = 1 6.93421e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4888 | 0.4888 | 0.4888 | 0.0 | 83.89 Neigh | 0.025662 | 0.025662 | 0.025662 | 0.0 | 4.40 Comm | 0.016997 | 0.016997 | 0.016997 | 0.0 | 2.92 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.10 Other | | 0.05054 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884970 -514.97076 -514.97076 52.640357 -41.981602 -15.33953 215.2422 -514.97076 0 885000 -514.9709 -514.9709 -2.906713 -0.2434137 -7.6388449 -0.83788046 -514.9709 0 885100 -514.97091 -514.97091 2.2679287 -1.8110778 7.5483926 1.0664712 -514.97091 0 885200 -514.97091 -514.97091 -0.073485924 0.18232816 -0.10567719 -0.29710874 -514.97091 0 885270 -514.97091 -514.97091 -0.0036963955 -0.0026228687 0.0051933668 -0.013659685 -514.97091 0 Loop time of 0.333664 on 1 procs for 300 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 = -514.970763055 -514.970913776 -514.970913776 Force two-norm initial, final = 0.183419 1.23053e-05 Force max component initial, final = 0.170739 1.08352e-05 Final line search alpha, max atom move = 1 1.08352e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27763 | 0.27763 | 0.27763 | 0.0 | 83.21 Neigh | 0.017536 | 0.017536 | 0.017536 | 0.0 | 5.26 Comm | 0.0097344 | 0.0097344 | 0.0097344 | 0.0 | 2.92 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.09 Other | | 0.02839 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 885270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885270 -514.97043 -514.97043 -0.49450143 7.5564553 -10.539871 1.4999114 -514.97043 0 885300 -514.97043 -514.97043 0.0010179173 0.062610548 -0.046050994 -0.013505802 -514.97043 0 885400 -514.97043 -514.97043 0.0011465725 -0.00055979295 0.0055176244 -0.001518114 -514.97043 0 885500 -514.97043 -514.97043 8.6053172e-06 2.3644911e-05 1.0385187e-05 -8.2141459e-06 -514.97043 0 885507 -514.97043 -514.97043 -1.8453759e-05 0.00024538546 -0.00043747007 0.00013672334 -514.97043 0 Loop time of 0.271443 on 1 procs for 237 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.970432096 -514.970432177 -514.970432177 Force two-norm initial, final = 0.0104302 4.19093e-07 Force max component initial, final = 0.00836108 3.47039e-07 Final line search alpha, max atom move = 1 3.47039e-07 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2387 | 0.2387 | 0.2387 | 0.0 | 87.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072155 | 0.0072155 | 0.0072155 | 0.0 | 2.66 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.11 Other | | 0.02515 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 885507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885507 -514.98246 -514.98246 -52.024235 56.531712 -5.5672173 -207.0372 -514.98246 0 885600 -514.9826 -514.9826 3.0661828 3.9327183 2.9686124 2.2972178 -514.9826 0 885700 -514.9826 -514.9826 0.72995649 -0.061354023 1.5664791 0.68474439 -514.9826 0 885800 -514.9826 -514.9826 0.33415999 0.17573523 0.1655727 0.66117204 -514.9826 0 885900 -514.9826 -514.9826 -0.079542458 -0.11279837 -0.16581171 0.039982716 -514.9826 0 885992 -514.9826 -514.9826 -0.00011092169 0.00023087779 -0.00032386974 -0.00023977312 -514.9826 0 Loop time of 0.559416 on 1 procs for 485 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.982462576 -514.982601519 -514.982601519 Force two-norm initial, final = 0.178437 6.42576e-07 Force max component initial, final = 0.164239 2.56908e-07 Final line search alpha, max atom move = 1 2.56908e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47528 | 0.47528 | 0.47528 | 0.0 | 84.96 Neigh | 0.013221 | 0.013221 | 0.013221 | 0.0 | 2.36 Comm | 0.014541 | 0.014541 | 0.014541 | 0.0 | 2.60 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.09 Other | | 0.05577 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 885992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885992 -515.0079 -515.0079 -164.18041 -36.90528 -0.73115855 -454.90478 -515.0079 0 886000 -515.0084 -515.0084 -100.44115 -249.55528 167.87026 -219.63843 -515.0084 0 886100 -515.00858 -515.00858 -1.3057779 6.019912 -8.8208496 -1.1163962 -515.00858 0 886200 -515.00859 -515.00859 0.27091658 1.2528005 -0.58092017 0.1408694 -515.00859 0 886300 -515.00859 -515.00859 -0.67325611 -1.6599171 -0.093335648 -0.26651554 -515.00859 0 886395 -515.00859 -515.00859 0.0009346814 0.00099755199 0.0022953864 -0.00048889418 -515.00859 0 Loop time of 0.49079 on 1 procs for 403 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.007900037 -515.008585313 -515.008585313 Force two-norm initial, final = 0.38061 9.77832e-06 Force max component initial, final = 0.360849 2.25269e-06 Final line search alpha, max atom move = 1 2.25269e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38334 | 0.38334 | 0.38334 | 0.0 | 78.11 Neigh | 0.036077 | 0.036077 | 0.036077 | 0.0 | 7.35 Comm | 0.01331 | 0.01331 | 0.01331 | 0.0 | 2.71 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.08 Other | | 0.05752 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886395 -515.04905 -515.04905 -211.71338 11.019187 7.2295792 -653.38892 -515.04905 0 886400 -515.05001 -515.05001 134.85282 245.37345 245.62214 -86.437135 -515.05001 0 886500 -515.05048 -515.05048 -28.20664 -39.060304 -25.689855 -19.86976 -515.05048 0 886600 -515.05049 -515.05049 -0.28915351 0.44934043 -1.8253079 0.50850693 -515.05049 0 886700 -515.05049 -515.05049 0.40300561 0.71996845 0.17472436 0.31432401 -515.05049 0 886800 -515.05049 -515.05049 -0.0001008935 -0.00035110329 0.0004877663 -0.00043934351 -515.05049 0 886900 -515.05049 -515.05049 -1.0371214e-06 -2.1549102e-06 -4.6788588e-06 3.7224047e-06 -515.05049 0 886901 -515.05049 -515.05049 7.3940576e-07 3.1599366e-05 -3.7735051e-06 -2.5607644e-05 -515.05049 0 Loop time of 0.925598 on 1 procs for 506 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.049047192 -515.050494761 -515.050494761 Force two-norm initial, final = 0.545665 3.3731e-08 Force max component initial, final = 0.518221 2.50574e-08 Final line search alpha, max atom move = 1 2.50574e-08 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75374 | 0.75374 | 0.75374 | 0.0 | 81.43 Neigh | 0.047873 | 0.047873 | 0.047873 | 0.0 | 5.17 Comm | 0.019718 | 0.019718 | 0.019718 | 0.0 | 2.13 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.06 Other | | 0.1036 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 92 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 : 886901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886901 -515.1055 -515.1055 -261.915 72.171687 -12.27409 -845.64258 -515.1055 0 887000 -515.10794 -515.10794 -14.938868 -14.146952 -22.615804 -8.053848 -515.10794 0 887100 -515.10796 -515.10796 -1.6635307 -6.0903887 1.8193992 -0.7196026 -515.10796 0 887200 -515.10796 -515.10796 -1.1588556 -1.912766 -1.7619602 0.19815941 -515.10796 0 887300 -515.10796 -515.10796 0.13937625 0.08019202 0.22021641 0.11772032 -515.10796 0 887400 -515.10796 -515.10796 -0.03864669 -0.082855666 -0.013474814 -0.019609589 -515.10796 0 887500 -515.10796 -515.10796 -0.00054207548 2.3415996e-06 -0.0014373263 -0.00019124179 -515.10796 0 887600 -515.10796 -515.10796 6.5560256e-06 1.5861505e-05 2.9239517e-07 3.5141762e-06 -515.10796 0 887627 -515.10796 -515.10796 -9.9711386e-08 -7.3724775e-07 -9.6122098e-07 1.3993346e-06 -515.10796 0 Loop time of 0.993625 on 1 procs for 726 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.105495834 -515.107958789 -515.107958789 Force two-norm initial, final = 0.708994 7.07904e-09 Force max component initial, final = 0.670574 1.29066e-09 Final line search alpha, max atom move = 1 1.29066e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82095 | 0.82095 | 0.82095 | 0.0 | 82.62 Neigh | 0.050278 | 0.050278 | 0.050278 | 0.0 | 5.06 Comm | 0.042547 | 0.042547 | 0.042547 | 0.0 | 4.28 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.09 Other | | 0.07875 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 887627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887627 -515.17605 -515.17605 -331.3337 101.83456 -57.375032 -1038.4606 -515.17605 0 887700 -515.17976 -515.17976 0.53724774 -17.771767 19.523604 -0.14009316 -515.17976 0 887800 -515.17985 -515.17985 -0.15932895 1.0406478 -2.3307155 0.81208085 -515.17985 0 887900 -515.17985 -515.17985 0.48555999 -0.89029152 0.3283684 2.0186031 -515.17985 0 888000 -515.17985 -515.17985 0.11455981 0.10476637 -0.43746894 0.676382 -515.17985 0 888100 -515.17985 -515.17985 0.20145442 0.33196171 0.279217 -0.0068154389 -515.17985 0 888200 -515.17985 -515.17985 0.064727915 0.13839408 0.16654937 -0.1107597 -515.17985 0 888282 -515.17985 -515.17985 0.01511097 0.010609665 0.01644689 0.018276356 -515.17985 0 Loop time of 0.853924 on 1 procs for 655 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.176053367 -515.179846954 -515.179846954 Force two-norm initial, final = 0.873228 3.1835e-05 Force max component initial, final = 0.82328 1.44899e-05 Final line search alpha, max atom move = 1 1.44899e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68364 | 0.68364 | 0.68364 | 0.0 | 80.06 Neigh | 0.044308 | 0.044308 | 0.044308 | 0.0 | 5.19 Comm | 0.039836 | 0.039836 | 0.039836 | 0.0 | 4.67 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.09 Other | | 0.08524 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888282 -515.25983 -515.25983 -366.40601 144.72864 -53.166737 -1190.7799 -515.25983 0 888300 -515.26417 -515.26417 49.475264 -59.01704 46.74285 160.69998 -515.26417 0 888400 -515.26493 -515.26493 15.269953 9.8742209 16.883253 19.052386 -515.26493 0 888500 -515.26494 -515.26494 0.77758055 1.153629 -0.49512161 1.6742343 -515.26494 0 888600 -515.26494 -515.26494 -0.31475968 -0.36037715 -0.3598889 -0.22401301 -515.26494 0 888700 -515.26494 -515.26494 0.028554066 -0.13418059 0.21662698 0.0032158021 -515.26494 0 888800 -515.26494 -515.26494 0.014421257 0.017932357 0.010358456 0.014972957 -515.26494 0 888900 -515.26494 -515.26494 0.0033089851 0.00059350428 0.011869649 -0.002536198 -515.26494 0 888931 -515.26494 -515.26494 -0.011846121 -0.023449003 0.014851097 -0.026940456 -515.26494 0 Loop time of 0.794381 on 1 procs for 649 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 = -515.259825523 -515.264938538 -515.264938538 Force two-norm initial, final = 1.00408 3.15953e-05 Force max component initial, final = 0.943759 2.13533e-05 Final line search alpha, max atom move = 1 2.13533e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6547 | 0.6547 | 0.6547 | 0.0 | 82.42 Neigh | 0.046026 | 0.046026 | 0.046026 | 0.0 | 5.79 Comm | 0.023544 | 0.023544 | 0.023544 | 0.0 | 2.96 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.10 Other | | 0.0692 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888931 -515.35504 -515.35504 -423.20641 151.33009 -48.804822 -1372.1445 -515.35504 0 889000 -515.36136 -515.36136 29.982311 73.949987 6.6671846 9.32976 -515.36136 0 889100 -515.36155 -515.36155 1.8692824 1.5897931 1.9453211 2.072733 -515.36155 0 889200 -515.36155 -515.36155 1.2559598 1.1550677 1.0118488 1.6009629 -515.36155 0 889300 -515.36155 -515.36155 -0.24170717 1.0861701 -0.39109915 -1.4201924 -515.36155 0 889400 -515.36155 -515.36155 -0.16834444 -0.39381248 -0.085383208 -0.025837642 -515.36155 0 889500 -515.36155 -515.36155 -0.24657884 -0.15976932 -0.42676546 -0.15320175 -515.36155 0 889600 -515.36155 -515.36155 -0.022712746 -0.005862752 -0.03014699 -0.032128495 -515.36155 0 889700 -515.36155 -515.36155 -0.010235379 -0.02021073 -0.045517899 0.035022491 -515.36155 0 889755 -515.36155 -515.36155 0.000824374 0.00058939737 0.00078298498 0.0011007397 -515.36155 0 Loop time of 1.02457 on 1 procs for 824 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.355038838 -515.361550233 -515.361550233 Force two-norm initial, final = 1.15286 1.2392e-06 Force max component initial, final = 1.08715 8.72187e-07 Final line search alpha, max atom move = 1 8.72187e-07 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84885 | 0.84885 | 0.84885 | 0.0 | 82.85 Neigh | 0.050648 | 0.050648 | 0.050648 | 0.0 | 4.94 Comm | 0.034159 | 0.034159 | 0.034159 | 0.0 | 3.33 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.10 Other | | 0.08967 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889755 -515.4606 -515.4606 -537.53719 38.722608 -71.815624 -1579.5185 -515.4606 0 889800 -515.46873 -515.46873 142.16525 25.126205 205.26553 196.10401 -515.46873 0 889900 -515.46912 -515.46912 20.218798 15.444586 63.571044 -18.359236 -515.46912 0 890000 -515.46913 -515.46913 7.0209914 6.3807929 5.3573246 9.3248567 -515.46913 0 890100 -515.46913 -515.46913 0.3620701 -0.025761259 0.42822624 0.68374531 -515.46913 0 890153 -515.46913 -515.46913 -0.044373475 -0.08290819 0.0044361522 -0.054648389 -515.46913 0 Loop time of 0.55089 on 1 procs for 398 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.460599446 -515.469126972 -515.469126972 Force two-norm initial, final = 1.31674 0.000102359 Force max component initial, final = 1.251 6.56279e-05 Final line search alpha, max atom move = 1 6.56279e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43383 | 0.43383 | 0.43383 | 0.0 | 78.75 Neigh | 0.05541 | 0.05541 | 0.05541 | 0.0 | 10.06 Comm | 0.016331 | 0.016331 | 0.016331 | 0.0 | 2.96 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.10 Other | | 0.04469 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 97 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 : 890153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890153 -515.576 -515.576 -634.58008 -0.87554067 -44.909606 -1857.9551 -515.576 0 890200 -515.58575 -515.58575 -26.693413 30.612569 -136.67699 25.984184 -515.58575 0 890300 -515.58643 -515.58643 -1.83025 4.5591114 15.965499 -26.015361 -515.58643 0 890400 -515.58644 -515.58644 -1.1467363 -6.1255631 -0.27883979 2.9641941 -515.58644 0 890500 -515.58644 -515.58644 -0.30513032 0.07288396 -0.56772774 -0.42054717 -515.58644 0 890600 -515.58644 -515.58644 0.040602496 0.038555883 -0.050687396 0.133939 -515.58644 0 890700 -515.58644 -515.58644 -0.0039635104 -0.018532839 0.0086112338 -0.0019689265 -515.58644 0 890800 -515.58644 -515.58644 0.0018140653 -0.0015406975 0.0050006603 0.0019822332 -515.58644 0 890900 -515.58644 -515.58644 -5.5999188e-06 -5.5271224e-06 -5.3118947e-06 -5.9607393e-06 -515.58644 0 890932 -515.58644 -515.58644 5.6917019e-06 2.3223831e-05 2.2983748e-05 -2.9132473e-05 -515.58644 0 Loop time of 1.2813 on 1 procs for 779 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.576001744 -515.586442645 -515.586442645 Force two-norm initial, final = 1.53455 3.48816e-08 Force max component initial, final = 1.47087 2.3066e-08 Final line search alpha, max atom move = 1 2.3066e-08 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0313 | 1.0313 | 1.0313 | 0.0 | 80.49 Neigh | 0.055512 | 0.055512 | 0.055512 | 0.0 | 4.33 Comm | 0.060514 | 0.060514 | 0.060514 | 0.0 | 4.72 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.07 Other | | 0.1328 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 103 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 : 890932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890932 -515.69587 -515.69587 -590.379 4.2559665 -5.0554106 -1770.3375 -515.69587 0 891000 -515.70533 -515.70533 26.937173 -23.271654 28.843441 75.239731 -515.70533 0 891100 -515.7055 -515.7055 -0.31840665 -3.7420307 -1.8039212 4.590732 -515.7055 0 891200 -515.7055 -515.7055 0.64928016 0.063520254 -0.66889056 2.5532108 -515.7055 0 891300 -515.7055 -515.7055 0.22663582 -0.17877369 -0.26166605 1.1203472 -515.7055 0 891400 -515.7055 -515.7055 0.61729691 0.98680347 1.4965916 -0.63150436 -515.7055 0 891500 -515.7055 -515.7055 -0.049944613 0.028783172 -0.25110062 0.072483614 -515.7055 0 891515 -515.7055 -515.7055 -0.0016704065 -0.0069379462 0.00014883091 0.0017778958 -515.7055 0 Loop time of 0.74767 on 1 procs for 583 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 = -515.695871801 -515.705499297 -515.705499297 Force two-norm initial, final = 1.4647 1.86492e-05 Force max component initial, final = 1.40082 5.48659e-06 Final line search alpha, max atom move = 1 5.48659e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61296 | 0.61296 | 0.61296 | 0.0 | 81.98 Neigh | 0.046591 | 0.046591 | 0.046591 | 0.0 | 6.23 Comm | 0.022252 | 0.022252 | 0.022252 | 0.0 | 2.98 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.10 Other | | 0.06498 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 891515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891515 -515.80722 -515.80722 -527.82108 -29.449448 19.677171 -1573.691 -515.80722 0 891600 -515.81481 -515.81481 -8.0679372 -7.2337934 -13.169558 -3.8004606 -515.81481 0 891700 -515.81492 -515.81492 5.1827494 -1.2128383 1.7464014 15.014685 -515.81492 0 891800 -515.81492 -515.81492 -0.62125854 0.30043445 -0.12911769 -2.0350924 -515.81492 0 891900 -515.81492 -515.81492 0.38488478 -0.73421566 0.49092487 1.3979451 -515.81492 0 891937 -515.81492 -515.81492 -0.026183173 -0.076599574 -0.030639175 0.028689229 -515.81492 0 Loop time of 0.570176 on 1 procs for 422 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 = -515.807216339 -515.814921574 -515.814921574 Force two-norm initial, final = 1.30434 0.000100698 Force max component initial, final = 1.24468 6.05536e-05 Final line search alpha, max atom move = 1 6.05536e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44173 | 0.44173 | 0.44173 | 0.0 | 77.47 Neigh | 0.061078 | 0.061078 | 0.061078 | 0.0 | 10.71 Comm | 0.018448 | 0.018448 | 0.018448 | 0.0 | 3.24 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.10 Other | | 0.04827 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 112 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 : 891937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891937 -515.89746 -515.89746 -422.82788 -92.785832 66.549272 -1242.2471 -515.89746 0 892000 -515.90209 -515.90209 -13.828587 -57.807227 -8.241098 24.562564 -515.90209 0 892100 -515.90224 -515.90224 0.96795871 0.53085919 0.87991989 1.4930971 -515.90224 0 892200 -515.90224 -515.90224 -0.95891126 -0.39874565 -3.1539477 0.67595956 -515.90224 0 892300 -515.90224 -515.90224 0.0048282328 0.016965831 0.021230487 -0.02371162 -515.90224 0 892400 -515.90224 -515.90224 9.5023802e-05 -0.00026738285 0.00081934614 -0.00026689189 -515.90224 0 892500 -515.90224 -515.90224 5.2481898e-07 2.6855923e-06 9.4909344e-06 -1.060207e-05 -515.90224 0 892600 -515.90224 -515.90224 -5.2821859e-08 -1.30549e-06 5.1892094e-07 6.281035e-07 -515.90224 0 892700 -515.90224 -515.90224 3.8811952e-09 2.0669208e-08 7.9765138e-09 -1.7002136e-08 -515.90224 0 892710 -515.90224 -515.90224 5.7602267e-09 1.0534856e-08 4.1776731e-09 2.5681513e-09 -515.90224 0 Loop time of 0.99949 on 1 procs for 773 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.897462333 -515.902236365 -515.902236365 Force two-norm initial, final = 1.03438 1.3634e-11 Force max component initial, final = 0.982166 8.32614e-12 Final line search alpha, max atom move = 1 8.32614e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81142 | 0.81142 | 0.81142 | 0.0 | 81.18 Neigh | 0.06219 | 0.06219 | 0.06219 | 0.0 | 6.22 Comm | 0.0406 | 0.0406 | 0.0406 | 0.0 | 4.06 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.10 Other | | 0.08416 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 892710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892710 -515.95504 -515.95504 -327.55115 -249.89335 83.990322 -816.75042 -515.95504 0 892800 -515.95704 -515.95704 -2.4665806 -2.8865849 -2.8578861 -1.6552706 -515.95704 0 892900 -515.95707 -515.95707 -2.5383326 -2.8114237 -1.6855726 -3.1180014 -515.95707 0 893000 -515.95707 -515.95707 0.15569577 0.096841165 0.14171231 0.22853383 -515.95707 0 893070 -515.95707 -515.95707 0.0011547944 0.0044563424 -0.002637057 0.0016450979 -515.95707 0 Loop time of 0.467513 on 1 procs for 360 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 = -515.955038608 -515.957068869 -515.957068869 Force two-norm initial, final = 0.708963 8.55103e-06 Force max component initial, final = 0.64557 3.52169e-06 Final line search alpha, max atom move = 1 3.52169e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36779 | 0.36779 | 0.36779 | 0.0 | 78.67 Neigh | 0.045155 | 0.045155 | 0.045155 | 0.0 | 9.66 Comm | 0.014741 | 0.014741 | 0.014741 | 0.0 | 3.15 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.09 Other | | 0.03935 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 893070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893070 -515.97374 -515.97374 -143.73235 -317.70027 169.95447 -283.45125 -515.97374 0 893100 -515.97397 -515.97397 2.5811286 5.1939199 3.103714 -0.55424809 -515.97397 0 893200 -515.97398 -515.97398 -1.2837858 0.54039558 -3.2873019 -1.1044509 -515.97398 0 893300 -515.97398 -515.97398 -0.54130749 -0.9841437 0.30928051 -0.94905926 -515.97398 0 893400 -515.97398 -515.97398 -0.19540749 0.012862815 -0.28611604 -0.31296925 -515.97398 0 893473 -515.97398 -515.97398 0.0033798588 0.029066985 -0.016821673 -0.002105736 -515.97398 0 Loop time of 0.504243 on 1 procs for 403 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 = -515.973739282 -515.973983438 -515.973983438 Force two-norm initial, final = 0.368705 2.72651e-05 Force max component initial, final = 0.251062 2.29708e-05 Final line search alpha, max atom move = 1 2.29708e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42352 | 0.42352 | 0.42352 | 0.0 | 83.99 Neigh | 0.020208 | 0.020208 | 0.020208 | 0.0 | 4.01 Comm | 0.014726 | 0.014726 | 0.014726 | 0.0 | 2.92 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.10 Other | | 0.0452 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 893473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893473 -515.95349 -515.95349 38.90765 -367.06489 241.69269 242.09515 -515.95349 0 893500 -515.95371 -515.95371 13.889313 7.9387848 32.630282 1.0988717 -515.95371 0 893600 -515.95373 -515.95373 -2.033875 -2.3838076 -0.67041015 -3.0474073 -515.95373 0 893700 -515.95373 -515.95373 -0.088304257 -0.22979773 -0.10617809 0.071063055 -515.95373 0 893800 -515.95373 -515.95373 -0.0016530643 -0.0013517615 -0.0021133877 -0.0014940436 -515.95373 0 893900 -515.95373 -515.95373 1.4680814e-07 2.1349121e-07 1.7147615e-08 2.0978558e-07 -515.95373 0 894000 -515.95373 -515.95373 5.3778029e-11 6.9438067e-09 -5.3107236e-09 -1.471749e-09 -515.95373 0 894002 -515.95373 -515.95373 4.5093972e-10 -8.9121743e-09 5.904014e-09 4.3609795e-09 -515.95373 0 Loop time of 0.625644 on 1 procs for 529 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 = -515.953489949 -515.953728142 -515.953728142 Force two-norm initial, final = 0.402403 9.37624e-12 Force max component initial, final = 0.290048 7.04375e-12 Final line search alpha, max atom move = 1 7.04375e-12 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53581 | 0.53581 | 0.53581 | 0.0 | 85.64 Neigh | 0.015509 | 0.015509 | 0.015509 | 0.0 | 2.48 Comm | 0.01753 | 0.01753 | 0.01753 | 0.0 | 2.80 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.11 Other | | 0.05598 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 29 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894002 -515.90241 -515.90241 193.82174 -384.10544 286.91945 678.6512 -515.90241 0 894100 -515.90385 -515.90385 3.6564906 -0.74378843 9.2302252 2.4830351 -515.90385 0 894200 -515.90386 -515.90386 -0.16659716 0.97234027 -0.32065344 -1.1514783 -515.90386 0 894300 -515.90386 -515.90386 0.074798641 0.23490896 0.21285635 -0.22336939 -515.90386 0 894400 -515.90386 -515.90386 0.0042021708 -0.00016037744 0.0011527108 0.011614179 -515.90386 0 894500 -515.90386 -515.90386 2.4377972e-07 -3.3291788e-06 3.8021323e-06 2.5838569e-07 -515.90386 0 894600 -515.90386 -515.90386 -2.2609898e-09 1.0079976e-08 -1.3293144e-08 -3.5698024e-09 -515.90386 0 894633 -515.90386 -515.90386 -9.2861033e-10 -2.1478298e-09 -2.8793269e-09 2.2413257e-09 -515.90386 0 Loop time of 0.757093 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.902407794 -515.903856078 -515.903856078 Force two-norm initial, final = 0.681392 6.52914e-12 Force max component initial, final = 0.536272 2.27524e-12 Final line search alpha, max atom move = 1 2.27524e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64783 | 0.64783 | 0.64783 | 0.0 | 85.57 Neigh | 0.018041 | 0.018041 | 0.018041 | 0.0 | 2.38 Comm | 0.021288 | 0.021288 | 0.021288 | 0.0 | 2.81 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.10 Other | | 0.06905 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 894633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894633 -515.83265 -515.83265 306.4403 -361.25884 303.52072 977.05901 -515.83265 0 894700 -515.83544 -515.83544 24.545186 39.782433 -3.527986 37.381111 -515.83544 0 894800 -515.83548 -515.83548 -1.0329881 -6.2845448 1.8192813 1.3662992 -515.83548 0 894900 -515.83548 -515.83548 -1.5308005 -2.4868619 -1.7503271 -0.35521238 -515.83548 0 895000 -515.83548 -515.83548 -1.3696312 -1.1445667 -3.4794603 0.51513351 -515.83548 0 895098 -515.83548 -515.83548 0.18861362 0.25952355 0.16408975 0.14222756 -515.83548 0 Loop time of 0.570468 on 1 procs for 465 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 = -515.832653937 -515.835480087 -515.835480087 Force two-norm initial, final = 0.895289 0.000294345 Force max component initial, final = 0.772168 0.000205184 Final line search alpha, max atom move = 1 0.000205184 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46435 | 0.46435 | 0.46435 | 0.0 | 81.40 Neigh | 0.039457 | 0.039457 | 0.039457 | 0.0 | 6.92 Comm | 0.017227 | 0.017227 | 0.017227 | 0.0 | 3.02 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.10 Other | | 0.04877 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895098 -515.75627 -515.75627 375.18888 -299.65587 296.30176 1128.9208 -515.75627 0 895100 -515.75655 -515.75655 49.535976 191.98826 112.20955 -155.58988 -515.75655 0 895200 -515.7599 -515.7599 -3.6757354 2.2774841 -4.2592834 -9.0454069 -515.7599 0 895300 -515.75991 -515.75991 -0.87541865 -1.1002332 0.0065449491 -1.5325677 -515.75991 0 895400 -515.75991 -515.75991 -0.34120092 0.18721254 -0.62070063 -0.59011467 -515.75991 0 895500 -515.75991 -515.75991 -0.14004536 -0.043184517 -0.23197435 -0.1449772 -515.75991 0 895600 -515.75991 -515.75991 -7.43277e-05 0.00054232315 -0.00073988745 -2.5418805e-05 -515.75991 0 895661 -515.75991 -515.75991 2.115719e-05 0.00019385033 8.5091807e-05 -0.00021547057 -515.75991 0 Loop time of 0.702005 on 1 procs for 563 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 = -515.756270759 -515.759909378 -515.759909378 Force two-norm initial, final = 0.996336 2.66362e-07 Force max component initial, final = 0.892355 1.70302e-07 Final line search alpha, max atom move = 1 1.70302e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57796 | 0.57796 | 0.57796 | 0.0 | 82.33 Neigh | 0.041238 | 0.041238 | 0.041238 | 0.0 | 5.87 Comm | 0.020748 | 0.020748 | 0.020748 | 0.0 | 2.96 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.10 Other | | 0.06125 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895661 -515.68295 -515.68295 407.20966 -205.47848 272.46422 1154.6432 -515.68295 0 895700 -515.68647 -515.68647 -1.3015178 -0.3923435 -11.372974 7.8607645 -515.68647 0 895800 -515.68666 -515.68666 -0.41051906 -0.073515985 -0.86325461 -0.29478659 -515.68666 0 895900 -515.68666 -515.68666 -2.0770646 -0.32499842 -4.2377627 -1.6684325 -515.68666 0 896000 -515.68666 -515.68666 -0.72174939 -0.91730254 0.090464906 -1.3384105 -515.68666 0 896100 -515.68666 -515.68666 0.00024483852 -0.02159698 -0.00011409016 0.022445586 -515.68666 0 896200 -515.68666 -515.68666 -0.00012738575 0.0005502663 0.0027525096 -0.0036849331 -515.68666 0 896300 -515.68666 -515.68666 0.001899883 0.0013437261 -0.0012532782 0.005609201 -515.68666 0 896400 -515.68666 -515.68666 7.0342952e-07 -9.1884601e-05 -0.00010993047 0.00020392536 -515.68666 0 896500 -515.68666 -515.68666 -2.286235e-07 -2.4358489e-07 -1.7229601e-07 -2.6998961e-07 -515.68666 0 896565 -515.68666 -515.68666 -5.8337596e-09 -4.789205e-09 5.2063035e-10 -1.3232704e-08 -515.68666 0 Loop time of 1.06859 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.682950138 -515.686658383 -515.686658383 Force two-norm initial, final = 0.996048 1.33873e-11 Force max component initial, final = 0.912906 1.04616e-11 Final line search alpha, max atom move = 1 1.04616e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90528 | 0.90528 | 0.90528 | 0.0 | 84.72 Neigh | 0.033803 | 0.033803 | 0.033803 | 0.0 | 3.16 Comm | 0.030875 | 0.030875 | 0.030875 | 0.0 | 2.89 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.10 Other | | 0.09731 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 896565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896565 -515.61969 -515.61969 414.92432 -82.618387 240.08091 1087.3105 -515.61969 0 896600 -515.62266 -515.62266 -7.6053117 -58.626124 87.520057 -51.709868 -515.62266 0 896700 -515.6229 -515.6229 2.8152722 -0.14387331 6.8837313 1.7059585 -515.6229 0 896800 -515.6229 -515.6229 -0.19907354 -0.9002049 0.44305214 -0.14006787 -515.6229 0 896900 -515.6229 -515.6229 -0.43720824 -1.4747351 0.073160363 0.089950013 -515.6229 0 897000 -515.6229 -515.6229 0.003846215 -0.0016250348 0.0066240449 0.0065396349 -515.6229 0 897100 -515.6229 -515.6229 2.729378e-06 1.010969e-05 -5.4482159e-06 3.5266597e-06 -515.6229 0 897200 -515.6229 -515.6229 -9.8358425e-08 -1.2301727e-06 9.0744829e-07 2.7649118e-08 -515.6229 0 897249 -515.6229 -515.6229 8.0717709e-09 -6.3333888e-09 8.7372915e-09 2.181141e-08 -515.6229 0 Loop time of 0.871965 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 = -515.619686446 -515.622903744 -515.622903744 Force two-norm initial, final = 0.923188 3.09537e-11 Force max component initial, final = 0.859899 1.72489e-11 Final line search alpha, max atom move = 1 1.72489e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72217 | 0.72217 | 0.72217 | 0.0 | 82.82 Neigh | 0.044411 | 0.044411 | 0.044411 | 0.0 | 5.09 Comm | 0.025863 | 0.025863 | 0.025863 | 0.0 | 2.97 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.10 Other | | 0.07847 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 897249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897249 -515.56963 -515.56963 316.44226 -127.92136 173.12673 904.12141 -515.56963 0 897300 -515.57168 -515.57168 -71.196323 -23.969498 -113.52772 -76.091749 -515.57168 0 897400 -515.57178 -515.57178 0.13221131 0.42491643 -0.29407386 0.26579137 -515.57178 0 897500 -515.57178 -515.57178 0.11207897 0.36811962 -0.03513708 0.0032543713 -515.57178 0 897553 -515.57178 -515.57178 -0.10309096 0.018890966 -0.18626225 -0.14190161 -515.57178 0 Loop time of 0.383221 on 1 procs for 304 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.569625866 -515.571779579 -515.571779579 Force two-norm initial, final = 0.766229 0.00018719 Force max component initial, final = 0.71522 0.000147376 Final line search alpha, max atom move = 1 0.000147376 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30455 | 0.30455 | 0.30455 | 0.0 | 79.47 Neigh | 0.033998 | 0.033998 | 0.033998 | 0.0 | 8.87 Comm | 0.01195 | 0.01195 | 0.01195 | 0.0 | 3.12 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.10 Other | | 0.03227 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 897553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897553 -515.53329 -515.53329 282.65703 -15.946815 131.66927 732.24864 -515.53329 0 897600 -515.53458 -515.53458 -29.506322 -30.107558 -36.596633 -21.814775 -515.53458 0 897700 -515.53464 -515.53464 13.050012 10.645176 25.675992 2.8288696 -515.53464 0 897800 -515.53464 -515.53464 -0.1489626 -0.21579216 -0.11412376 -0.11697189 -515.53464 0 897900 -515.53464 -515.53464 0.0011509703 0.0010925448 0.00099147519 0.0013688908 -515.53464 0 897944 -515.53464 -515.53464 -6.3027182e-05 0.00012723304 -0.00055268251 0.00023636792 -515.53464 0 Loop time of 0.496114 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 = -515.533291627 -515.534644656 -515.534644656 Force two-norm initial, final = 0.611766 4.88176e-07 Force max component initial, final = 0.579382 4.37392e-07 Final line search alpha, max atom move = 1 4.37392e-07 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40872 | 0.40872 | 0.40872 | 0.0 | 82.38 Neigh | 0.028707 | 0.028707 | 0.028707 | 0.0 | 5.79 Comm | 0.014695 | 0.014695 | 0.014695 | 0.0 | 2.96 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.10 Other | | 0.04338 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 897944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897944 -515.51224 -515.51224 200.12032 -2.4816503 87.425052 515.41757 -515.51224 0 898000 -515.51282 -515.51282 -37.370594 -52.751166 -66.860779 7.500163 -515.51282 0 898100 -515.51284 -515.51284 1.2108567 2.3880656 -0.37407019 1.6185746 -515.51284 0 898200 -515.51284 -515.51284 0.13788296 -0.095048919 0.27202426 0.23667354 -515.51284 0 898300 -515.51284 -515.51284 -0.025553961 0.1678358 0.12388224 -0.36837993 -515.51284 0 898371 -515.51284 -515.51284 0.0012740841 0.013244319 0.015659863 -0.025081929 -515.51284 0 Loop time of 0.573937 on 1 procs for 427 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 = -515.512241469 -515.512844808 -515.512844808 Force two-norm initial, final = 0.426839 2.58317e-05 Force max component initial, final = 0.407897 1.98493e-05 Final line search alpha, max atom move = 1 1.98493e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4686 | 0.4686 | 0.4686 | 0.0 | 81.65 Neigh | 0.039257 | 0.039257 | 0.039257 | 0.0 | 6.84 Comm | 0.0169 | 0.0169 | 0.0169 | 0.0 | 2.94 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.10 Other | | 0.04855 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898371 -515.50446 -515.50446 90.726714 -17.557711 35.079124 254.65873 -515.50446 0 898400 -515.50457 -515.50457 0.046069418 2.134154 0.54936237 -2.5453081 -515.50457 0 898500 -515.50458 -515.50458 0.49205819 0.015014324 0.82942278 0.63173748 -515.50458 0 898600 -515.50458 -515.50458 0.075964744 -0.16088973 0.070615124 0.31816884 -515.50458 0 898700 -515.50458 -515.50458 0.0016944212 0.0053469507 -0.0010284672 0.00076478023 -515.50458 0 898800 -515.50458 -515.50458 2.1183262e-06 -1.6163094e-05 -1.3386186e-05 3.5904259e-05 -515.50458 0 898900 -515.50458 -515.50458 1.3456737e-08 -1.3374542e-09 3.4236735e-08 7.4709289e-09 -515.50458 0 898934 -515.50458 -515.50458 -9.0792393e-09 1.1712267e-10 -1.3830587e-08 -1.3524253e-08 -515.50458 0 Loop time of 0.642108 on 1 procs for 563 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.504460069 -515.504584026 -515.504584026 Force two-norm initial, final = 0.207841 4.03285e-11 Force max component initial, final = 0.201562 1.09477e-11 Final line search alpha, max atom move = 1 1.09477e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55564 | 0.55564 | 0.55564 | 0.0 | 86.53 Neigh | 0.008472 | 0.008472 | 0.008472 | 0.0 | 1.32 Comm | 0.017782 | 0.017782 | 0.017782 | 0.0 | 2.77 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.11 Other | | 0.0594 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 898934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898934 -515.50971 -515.50971 23.414131 55.857155 -10.984247 25.369484 -515.50971 0 899000 -515.50972 -515.50972 0.27651638 -0.019024041 0.40520719 0.443366 -515.50972 0 899100 -515.50972 -515.50972 0.024438754 0.021864223 0.035383795 0.016068243 -515.50972 0 899200 -515.50972 -515.50972 0.007391264 0.0091249773 0.0086586511 0.0043901636 -515.50972 0 899300 -515.50972 -515.50972 3.4346131e-05 -7.4592216e-05 -5.7884302e-05 0.00023551491 -515.50972 0 899400 -515.50972 -515.50972 -7.8480764e-09 -9.6968189e-08 9.9360565e-08 -2.5936605e-08 -515.50972 0 899473 -515.50972 -515.50972 4.6864665e-09 -1.1089621e-09 1.6422863e-08 -1.254501e-09 -515.50972 0 Loop time of 0.680131 on 1 procs for 539 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.509707059 -515.50971861 -515.50971861 Force two-norm initial, final = 0.0534918 2.59568e-11 Force max component initial, final = 0.0442139 1.29999e-11 Final line search alpha, max atom move = 1 1.29999e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60268 | 0.60268 | 0.60268 | 0.0 | 88.61 Neigh | 0.00121 | 0.00121 | 0.00121 | 0.0 | 0.18 Comm | 0.016983 | 0.016983 | 0.016983 | 0.0 | 2.50 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.09 Other | | 0.05853 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 899473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899473 -515.52765 -515.52765 -116.12106 36.591548 -69.272336 -315.68238 -515.52765 0 899500 -515.52797 -515.52797 30.904724 22.56708 72.889162 -2.7420703 -515.52797 0 899600 -515.52799 -515.52799 0.68726793 -4.4130266 2.3331155 4.1417148 -515.52799 0 899700 -515.52799 -515.52799 1.4550939 0.49798934 0.55260006 3.3146924 -515.52799 0 899800 -515.52799 -515.52799 -0.11128795 0.3187477 -0.66769882 0.015087269 -515.52799 0 899900 -515.52799 -515.52799 0.021869065 -0.049089112 0.0018293823 0.11286692 -515.52799 0 900000 -515.52799 -515.52799 0.00028538232 -0.00019435977 0.00059847769 0.00045202904 -515.52799 0 900100 -515.52799 -515.52799 6.5965615e-05 0.0003172061 -0.00014940579 3.0096534e-05 -515.52799 0 900200 -515.52799 -515.52799 8.4310885e-06 1.1496753e-05 5.2280658e-06 8.5684464e-06 -515.52799 0 900231 -515.52799 -515.52799 -4.9660626e-07 6.1146489e-06 -7.8666098e-06 2.6214208e-07 -515.52799 0 Loop time of 1.01905 on 1 procs for 758 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.527649908 -515.527993731 -515.527993731 Force two-norm initial, final = 0.271356 7.92599e-09 Force max component initial, final = 0.249882 6.22638e-09 Final line search alpha, max atom move = 1 6.22638e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88273 | 0.88273 | 0.88273 | 0.0 | 86.62 Neigh | 0.015409 | 0.015409 | 0.015409 | 0.0 | 1.51 Comm | 0.025082 | 0.025082 | 0.025082 | 0.0 | 2.46 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.09 Other | | 0.09471 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 900231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900231 -515.55972 -515.55972 -207.8667 17.185238 -109.88446 -530.90087 -515.55972 0 900300 -515.56068 -515.56068 18.139855 57.77633 24.18495 -27.541715 -515.56068 0 900400 -515.56069 -515.56069 -4.1119799 -3.5497819 -2.1825223 -6.6036356 -515.56069 0 900500 -515.56069 -515.56069 0.1439998 0.49617938 -0.25091231 0.18673232 -515.56069 0 900600 -515.56069 -515.56069 -0.00081196404 -0.010463794 0.0013382386 0.0066896632 -515.56069 0 900666 -515.56069 -515.56069 -0.00041392023 -0.00092723036 0.00091542639 -0.0012299567 -515.56069 0 Loop time of 0.675864 on 1 procs for 435 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.559721339 -515.560693312 -515.560693312 Force two-norm initial, final = 0.452567 1.60061e-06 Force max component initial, final = 0.420203 9.73508e-07 Final line search alpha, max atom move = 1 9.73508e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57071 | 0.57071 | 0.57071 | 0.0 | 84.44 Neigh | 0.024917 | 0.024917 | 0.024917 | 0.0 | 3.69 Comm | 0.01569 | 0.01569 | 0.01569 | 0.0 | 2.32 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.08 Other | | 0.06392 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900666 -515.60499 -515.60499 -232.9563 119.43314 -142.44342 -675.85861 -515.60499 0 900700 -515.60647 -515.60647 -75.591031 -75.788167 -130.41659 -20.568332 -515.60647 0 900800 -515.60661 -515.60661 -1.0852083 -5.956938 -5.0417742 7.7430872 -515.60661 0 900900 -515.60662 -515.60662 0.52718926 0.072431681 0.5077372 1.0013989 -515.60662 0 901000 -515.60662 -515.60662 0.0011340863 8.2106032e-05 -0.00030552291 0.0036256756 -515.60662 0 901100 -515.60662 -515.60662 -1.0178562e-06 -3.8413328e-06 -7.4249932e-06 8.2127573e-06 -515.60662 0 901184 -515.60662 -515.60662 -1.0836705e-08 3.275318e-08 -4.3096035e-08 -2.2167261e-08 -515.60662 0 Loop time of 0.862443 on 1 procs for 518 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.604986731 -515.606615155 -515.606615155 Force two-norm initial, final = 0.584935 4.6922e-11 Force max component initial, final = 0.534851 3.40991e-11 Final line search alpha, max atom move = 1 3.40991e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71111 | 0.71111 | 0.71111 | 0.0 | 82.45 Neigh | 0.039026 | 0.039026 | 0.039026 | 0.0 | 4.53 Comm | 0.041527 | 0.041527 | 0.041527 | 0.0 | 4.82 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.07 Other | | 0.07007 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 901184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901184 -515.66179 -515.66179 -314.73033 76.636076 -196.2366 -824.59046 -515.66179 0 901200 -515.66397 -515.66397 25.824116 -12.336218 63.298634 26.509933 -515.66397 0 901300 -515.66428 -515.66428 -33.476481 9.8024116 -83.43636 -26.795494 -515.66428 0 901400 -515.66429 -515.66429 -0.231116 0.27792315 -2.340331 1.3690598 -515.66429 0 901500 -515.66429 -515.66429 0.015668144 1.7337244 -0.82333688 -0.86338313 -515.66429 0 901600 -515.66429 -515.66429 0.014791199 0.024086929 0.022905242 -0.0026185756 -515.66429 0 901667 -515.66429 -515.66429 -0.00047382243 -0.0003443092 -0.00078933565 -0.00028782243 -515.66429 0 Loop time of 0.46967 on 1 procs for 483 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 = -515.661793688 -515.664291319 -515.664291319 Force two-norm initial, final = 0.711498 1.12581e-06 Force max component initial, final = 0.652434 6.24405e-07 Final line search alpha, max atom move = 1 6.24405e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38945 | 0.38945 | 0.38945 | 0.0 | 82.92 Neigh | 0.027807 | 0.027807 | 0.027807 | 0.0 | 5.92 Comm | 0.014069 | 0.014069 | 0.014069 | 0.0 | 3.00 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.09 Other | | 0.03782 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 901667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901667 -515.72818 -515.72818 -307.45192 174.88875 -222.07561 -875.16891 -515.72818 0 901700 -515.73088 -515.73088 -99.70313 -198.6985 -14.059795 -86.351094 -515.73088 0 901800 -515.7311 -515.7311 -0.74675743 -0.32824714 -0.51432959 -1.3976956 -515.7311 0 901900 -515.7311 -515.7311 0.58270654 0.45745671 0.79896338 0.49169954 -515.7311 0 901953 -515.7311 -515.7311 0.066915405 0.070320959 0.076062045 0.054363211 -515.7311 0 Loop time of 0.402558 on 1 procs for 286 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.728180713 -515.731096712 -515.731096712 Force two-norm initial, final = 0.769053 0.000117163 Force max component initial, final = 0.692286 6.01562e-05 Final line search alpha, max atom move = 1 6.01562e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31248 | 0.31248 | 0.31248 | 0.0 | 77.62 Neigh | 0.020004 | 0.020004 | 0.020004 | 0.0 | 4.97 Comm | 0.0086365 | 0.0086365 | 0.0086365 | 0.0 | 2.15 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.07 Other | | 0.06111 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901953 -515.79752 -515.79752 -270.16723 269.17994 -238.59271 -841.08892 -515.79752 0 902000 -515.80018 -515.80018 -13.193382 -55.401018 11.433108 4.3877651 -515.80018 0 902100 -515.80035 -515.80035 -0.57554781 -2.6408981 1.2352434 -0.32098869 -515.80035 0 902200 -515.80036 -515.80036 0.28607719 3.5755854 -0.20372548 -2.5136284 -515.80036 0 902300 -515.80036 -515.80036 0.079609653 0.054845001 0.22875985 -0.044775895 -515.80036 0 902400 -515.80036 -515.80036 -0.00025998392 -0.00042857887 -0.00057258813 0.00022121525 -515.80036 0 902477 -515.80036 -515.80036 4.979202e-07 2.3206879e-06 2.7545608e-06 -3.5814881e-06 -515.80036 0 Loop time of 0.825518 on 1 procs for 524 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.797523888 -515.800357263 -515.800357263 Force two-norm initial, final = 0.764589 1.28931e-08 Force max component initial, final = 0.66517 2.83263e-09 Final line search alpha, max atom move = 1 2.83263e-09 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66314 | 0.66314 | 0.66314 | 0.0 | 80.33 Neigh | 0.098511 | 0.098511 | 0.098511 | 0.0 | 11.93 Comm | 0.016951 | 0.016951 | 0.016951 | 0.0 | 2.05 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.07 Other | | 0.04624 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902477 -515.86135 -515.86135 -241.51095 314.04244 -247.79841 -790.77687 -515.86135 0 902500 -515.86346 -515.86346 85.533814 189.71317 39.606384 27.281887 -515.86346 0 902600 -515.8638 -515.8638 8.6632907 43.356975 5.0867746 -22.453877 -515.8638 0 902700 -515.86383 -515.86383 -1.1262937 -6.6220603 0.49405443 2.7491247 -515.86383 0 902800 -515.86383 -515.86383 0.29614768 0.20187818 0.36091799 0.32564688 -515.86383 0 902900 -515.86383 -515.86383 0.035637374 0.018659037 0.11490931 -0.026656225 -515.86383 0 902951 -515.86383 -515.86383 -0.0030086089 -5.4819118e-05 -0.0050548783 -0.0039161293 -515.86383 0 Loop time of 0.511863 on 1 procs for 474 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 = -515.861352335 -515.863834715 -515.863834715 Force two-norm initial, final = 0.735481 5.76432e-06 Force max component initial, final = 0.625249 3.99634e-06 Final line search alpha, max atom move = 1 3.99634e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40446 | 0.40446 | 0.40446 | 0.0 | 79.02 Neigh | 0.052153 | 0.052153 | 0.052153 | 0.0 | 10.19 Comm | 0.015897 | 0.015897 | 0.015897 | 0.0 | 3.11 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.09 Other | | 0.0388 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 124 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902951 -515.91164 -515.91164 -171.50759 340.97292 -241.48066 -614.01505 -515.91164 0 903000 -515.91295 -515.91295 -67.37542 -70.621532 -112.68732 -18.817406 -515.91295 0 903100 -515.91305 -515.91305 0.74849358 2.7549911 4.1204924 -4.6300027 -515.91305 0 903200 -515.91306 -515.91306 0.10757031 0.40762669 0.061345938 -0.1462617 -515.91306 0 903290 -515.91306 -515.91306 -0.07979888 -0.11517794 -0.17760836 0.053389661 -515.91306 0 Loop time of 0.403895 on 1 procs for 339 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.91163759 -515.913055553 -515.913055553 Force two-norm initial, final = 0.610186 0.000179385 Force max component initial, final = 0.485388 0.000140398 Final line search alpha, max atom move = 1 0.000140398 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30911 | 0.30911 | 0.30911 | 0.0 | 76.53 Neigh | 0.041049 | 0.041049 | 0.041049 | 0.0 | 10.16 Comm | 0.023554 | 0.023554 | 0.023554 | 0.0 | 5.83 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.09 Other | | 0.02976 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903290 -515.93668 -515.93668 -69.598533 326.04008 -214.59039 -320.24529 -515.93668 0 903300 -515.93691 -515.93691 83.898443 248.77303 7.996667 -5.0743641 -515.93691 0 903400 -515.937 -515.937 -0.43648772 -9.7506515 -1.5835497 10.024738 -515.937 0 903500 -515.937 -515.937 0.89069365 -1.4405338 0.097908657 4.0147061 -515.937 0 903600 -515.937 -515.937 0.89253828 1.0125901 -0.12967083 1.7946955 -515.937 0 903700 -515.937 -515.937 -0.060736913 -0.10987109 -0.14002501 0.067685369 -515.937 0 903800 -515.937 -515.937 0.018074172 0.025022788 0.030893998 -0.0016942687 -515.937 0 903900 -515.937 -515.937 -0.00031626299 -0.00046779244 -0.00040839455 -7.2601987e-05 -515.937 0 903906 -515.937 -515.937 -1.13133e-05 1.9872877e-05 -6.2409075e-05 8.5962979e-06 -515.937 0 Loop time of 0.803527 on 1 procs for 616 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.936676924 -515.936998003 -515.936998003 Force two-norm initial, final = 0.405729 1.06936e-07 Force max component initial, final = 0.257703 4.93314e-08 Final line search alpha, max atom move = 1 4.93314e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68608 | 0.68608 | 0.68608 | 0.0 | 85.38 Neigh | 0.046257 | 0.046257 | 0.046257 | 0.0 | 5.76 Comm | 0.020396 | 0.020396 | 0.020396 | 0.0 | 2.54 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.08 Other | | 0.05005 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903906 -515.92643 -515.92643 77.438705 279.2575 -161.91423 114.97285 -515.92643 0 904000 -515.92655 -515.92655 0.20574784 0.092074575 0.73555299 -0.21038403 -515.92655 0 904100 -515.92655 -515.92655 0.015754838 -0.11142177 -0.036076151 0.19476243 -515.92655 0 904200 -515.92655 -515.92655 0.00010358512 -5.5424023e-05 0.0001330554 0.00023312398 -515.92655 0 904300 -515.92655 -515.92655 4.9841421e-07 -2.3058478e-05 4.0379587e-05 -1.5825866e-05 -515.92655 0 904387 -515.92655 -515.92655 3.8265629e-08 4.1460199e-08 4.9482743e-08 2.3853946e-08 -515.92655 0 Loop time of 0.472966 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.926433996 -515.926548403 -515.926548403 Force two-norm initial, final = 0.27605 6.90791e-11 Force max component initial, final = 0.220714 3.91148e-11 Final line search alpha, max atom move = 1 3.91148e-11 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4067 | 0.4067 | 0.4067 | 0.0 | 85.99 Neigh | 0.011112 | 0.011112 | 0.011112 | 0.0 | 2.35 Comm | 0.013345 | 0.013345 | 0.013345 | 0.0 | 2.82 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.10 Other | | 0.04128 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904387 -515.87807 -515.87807 273.53593 229.11128 -85.142623 676.63914 -515.87807 0 904400 -515.87949 -515.87949 -90.81624 -81.961695 -38.208243 -152.27878 -515.87949 0 904500 -515.8797 -515.8797 -2.7417132 -5.4686265 0.96909953 -3.7256125 -515.8797 0 904600 -515.87971 -515.87971 -3.1431084 -1.7765327 0.5554949 -8.2082873 -515.87971 0 904700 -515.87971 -515.87971 -0.0082383722 0.036003231 -0.2454886 0.18477025 -515.87971 0 904800 -515.87971 -515.87971 0.0049198806 0.002837771 0.0015993873 0.010322483 -515.87971 0 904900 -515.87971 -515.87971 1.1432045e-07 -1.1002832e-06 2.3868831e-06 -9.4363858e-07 -515.87971 0 904966 -515.87971 -515.87971 2.4857657e-08 4.9846008e-08 -2.0243408e-08 4.497037e-08 -515.87971 0 Loop time of 0.560935 on 1 procs for 579 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.878072149 -515.879705778 -515.879705778 Force two-norm initial, final = 0.602022 5.79381e-11 Force max component initial, final = 0.534816 3.94044e-11 Final line search alpha, max atom move = 1 3.94044e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46989 | 0.46989 | 0.46989 | 0.0 | 83.77 Neigh | 0.026541 | 0.026541 | 0.026541 | 0.0 | 4.73 Comm | 0.016793 | 0.016793 | 0.016793 | 0.0 | 2.99 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.10 Other | | 0.04703 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 67 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904966 -515.79653 -515.79653 349.84976 54.094271 -85.810745 1081.2657 -515.79653 0 905000 -515.8005 -515.8005 3.1447393 -5.2200904 -8.7877192 23.442028 -515.8005 0 905100 -515.80071 -515.80071 -1.0030725 3.5343936 -2.7523442 -3.7912668 -515.80071 0 905200 -515.80071 -515.80071 3.7424742 3.3780203 1.8165437 6.0328586 -515.80071 0 905300 -515.80071 -515.80071 -0.65711911 -1.9252858 0.71919781 -0.76526938 -515.80071 0 905400 -515.80071 -515.80071 -0.0083550842 0.085652127 -0.082175931 -0.028541448 -515.80071 0 905412 -515.80071 -515.80071 -0.010546998 -0.0039930451 -0.01521091 -0.012437038 -515.80071 0 Loop time of 0.454667 on 1 procs for 446 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.796526217 -515.800710984 -515.800710984 Force two-norm initial, final = 0.914371 2.93073e-05 Force max component initial, final = 0.854784 1.20282e-05 Final line search alpha, max atom move = 1 1.20282e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36653 | 0.36653 | 0.36653 | 0.0 | 80.62 Neigh | 0.037911 | 0.037911 | 0.037911 | 0.0 | 8.34 Comm | 0.013934 | 0.013934 | 0.013934 | 0.0 | 3.06 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.09 Other | | 0.03577 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 905412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905412 -515.69194 -515.69194 455.62233 -29.846 -20.401032 1417.114 -515.69194 0 905500 -515.69884 -515.69884 -19.899301 -42.152781 0.084330875 -17.629454 -515.69884 0 905600 -515.69889 -515.69889 -0.25235866 -8.5088111 -1.006746 8.7584811 -515.69889 0 905700 -515.69889 -515.69889 -0.18281701 -0.62978878 -0.18161435 0.26295209 -515.69889 0 905800 -515.69889 -515.69889 -0.0091753803 -0.059613555 0.094799016 -0.062711601 -515.69889 0 905859 -515.69889 -515.69889 0.00020556249 -0.00037170673 0.00034076597 0.00064762823 -515.69889 0 Loop time of 0.47257 on 1 procs for 447 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.691940456 -515.698891882 -515.698891882 Force two-norm initial, final = 1.19337 1.05028e-06 Force max component initial, final = 1.12057 5.12038e-07 Final line search alpha, max atom move = 1 5.12038e-07 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38658 | 0.38658 | 0.38658 | 0.0 | 81.80 Neigh | 0.034717 | 0.034717 | 0.034717 | 0.0 | 7.35 Comm | 0.013855 | 0.013855 | 0.013855 | 0.0 | 2.93 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.09 Other | | 0.03689 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 905859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905859 -515.57682 -515.57682 518.73964 -83.2753 -15.006264 1654.5005 -515.57682 0 905900 -515.58516 -515.58516 -63.129006 -190.12326 107.68663 -106.95039 -515.58516 0 906000 -515.58579 -515.58579 -2.3475397 -5.5169393 -1.6031598 0.077480079 -515.58579 0 906100 -515.5858 -515.5858 0.030930613 -1.7644701 0.60898746 1.2482745 -515.5858 0 906200 -515.5858 -515.5858 0.24336928 -0.22720927 0.24066925 0.71664787 -515.5858 0 906300 -515.5858 -515.5858 -0.1501962 0.045938093 -0.45710354 -0.039423155 -515.5858 0 906400 -515.5858 -515.5858 -0.00058547081 0.00055929371 -0.0021540916 -0.0001616146 -515.5858 0 906466 -515.5858 -515.5858 2.5623832e-06 9.9425914e-05 -3.2577364e-06 -8.8481028e-05 -515.5858 0 Loop time of 0.643618 on 1 procs for 607 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 = -515.576823887 -515.585796155 -515.585796155 Force two-norm initial, final = 1.38963 1.33531e-07 Force max component initial, final = 1.30872 7.86905e-08 Final line search alpha, max atom move = 1 7.86905e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53174 | 0.53174 | 0.53174 | 0.0 | 82.62 Neigh | 0.037465 | 0.037465 | 0.037465 | 0.0 | 5.82 Comm | 0.019098 | 0.019098 | 0.019098 | 0.0 | 2.97 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.10 Other | | 0.05458 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 906466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906466 -515.46217 -515.46217 566.11217 -98.699176 31.945409 1765.0903 -515.46217 0 906500 -515.47134 -515.47134 31.368062 -84.653215 106.76293 71.994472 -515.47134 0 906600 -515.472 -515.472 5.2064938 7.2798216 10.198222 -1.8585625 -515.472 0 906700 -515.47202 -515.47202 -0.41769348 -0.31515081 -0.51495886 -0.42297078 -515.47202 0 906800 -515.47202 -515.47202 -0.041582629 -0.057785366 -0.034334457 -0.032628063 -515.47202 0 906900 -515.47202 -515.47202 -1.3821597e-05 2.0483476e-05 -6.7654073e-05 5.7058064e-06 -515.47202 0 907000 -515.47202 -515.47202 5.3661625e-06 1.4468009e-05 2.3375208e-05 -2.174473e-05 -515.47202 0 907100 -515.47202 -515.47202 4.3751627e-08 3.829599e-08 -6.4586733e-09 9.9417566e-08 -515.47202 0 907173 -515.47202 -515.47202 -1.4032727e-09 -4.0540362e-09 1.2304088e-10 -2.7882284e-10 -515.47202 0 Loop time of 0.690934 on 1 procs for 707 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 = -515.462166209 -515.472015684 -515.472015684 Force two-norm initial, final = 1.47893 4.84756e-12 Force max component initial, final = 1.39675 3.20996e-12 Final line search alpha, max atom move = 1 3.20996e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57268 | 0.57268 | 0.57268 | 0.0 | 82.89 Neigh | 0.040656 | 0.040656 | 0.040656 | 0.0 | 5.88 Comm | 0.020531 | 0.020531 | 0.020531 | 0.0 | 2.97 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.10 Other | | 0.05624 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 907173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907173 -515.35623 -515.35623 548.98265 -80.914661 49.617077 1678.2455 -515.35623 0 907200 -515.36407 -515.36407 -9.8767174 -137.23509 168.48301 -60.878064 -515.36407 0 907300 -515.36493 -515.36493 2.5833849 2.6874109 2.6292128 2.433531 -515.36493 0 907400 -515.36494 -515.36494 -3.0321532 -2.1985554 -0.06685437 -6.83105 -515.36494 0 907500 -515.36494 -515.36494 -1.3724663 -1.0271207 -0.8404743 -2.2498039 -515.36494 0 907600 -515.36494 -515.36494 -0.13065764 -0.015607773 -0.11414809 -0.26221706 -515.36494 0 907700 -515.36494 -515.36494 -0.0219443 -0.024955756 -0.041270864 0.00039372057 -515.36494 0 907741 -515.36494 -515.36494 0.0023271516 -0.0022587505 0.006334533 0.0029056723 -515.36494 0 Loop time of 0.702389 on 1 procs for 568 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.356231283 -515.364941172 -515.364941172 Force two-norm initial, final = 1.40757 6.2936e-06 Force max component initial, final = 1.32862 5.01682e-06 Final line search alpha, max atom move = 1 5.01682e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55329 | 0.55329 | 0.55329 | 0.0 | 78.77 Neigh | 0.064132 | 0.064132 | 0.064132 | 0.0 | 9.13 Comm | 0.017015 | 0.017015 | 0.017015 | 0.0 | 2.42 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.08 Other | | 0.06726 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 907741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907741 -515.40035 -515.40035 -181.82781 -62.171946 59.142705 -542.4542 -515.40035 0 907800 -515.40128 -515.40128 6.0788642 -15.112483 37.864342 -4.5152663 -515.40128 0 907900 -515.40131 -515.40131 -0.22033 -0.21937657 -0.016025774 -0.42558764 -515.40131 0 908000 -515.40131 -515.40131 -0.28922986 -0.44548645 -0.54781642 0.12561329 -515.40131 0 908100 -515.40131 -515.40131 0.0020267071 0.0023186572 0.001715459 0.0020460052 -515.40131 0 908200 -515.40131 -515.40131 1.9967967e-05 2.4741617e-05 1.3117606e-05 2.2044679e-05 -515.40131 0 908300 -515.40131 -515.40131 -2.1355432e-07 -2.2702204e-07 -1.9834723e-07 -2.1529367e-07 -515.40131 0 908367 -515.40131 -515.40131 1.0105032e-07 1.5911822e-07 1.3141875e-07 1.2613983e-08 -515.40131 0 Loop time of 0.633983 on 1 procs for 626 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 = -515.400353291 -515.401312432 -515.401312432 Force two-norm initial, final = 0.458102 1.70827e-10 Force max component initial, final = 0.429623 1.26005e-10 Final line search alpha, max atom move = 1 1.26005e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53441 | 0.53441 | 0.53441 | 0.0 | 84.29 Neigh | 0.027791 | 0.027791 | 0.027791 | 0.0 | 4.38 Comm | 0.018369 | 0.018369 | 0.018369 | 0.0 | 2.90 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.09 Other | | 0.05265 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908367 -515.29825 -515.29825 495.63008 -100.75382 68.948268 1518.6958 -515.29825 0 908400 -515.30488 -515.30488 -22.499447 -16.153208 -29.853808 -21.491326 -515.30488 0 908500 -515.30533 -515.30533 -16.454768 -18.812355 -15.296761 -15.255189 -515.30533 0 908600 -515.30534 -515.30534 -0.7777427 0.23262537 -0.68741925 -1.8784342 -515.30534 0 908700 -515.30534 -515.30534 -0.23681289 -0.28751976 -0.56346365 0.14054473 -515.30534 0 908800 -515.30534 -515.30534 0.13525077 -0.21259907 0.35267547 0.2656759 -515.30534 0 908900 -515.30534 -515.30534 0.014251086 0.043517973 0.015484678 -0.016249394 -515.30534 0 909000 -515.30534 -515.30534 0.0013291393 0.0034395999 0.002388837 -0.0018410192 -515.30534 0 909020 -515.30534 -515.30534 0.014089555 0.0090696223 0.010061055 0.023137989 -515.30534 0 Loop time of 0.677915 on 1 procs for 653 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.298249593 -515.305336481 -515.305336481 Force two-norm initial, final = 1.2748 2.15245e-05 Force max component initial, final = 1.20264 1.83214e-05 Final line search alpha, max atom move = 1 1.83214e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56486 | 0.56486 | 0.56486 | 0.0 | 83.32 Neigh | 0.03689 | 0.03689 | 0.03689 | 0.0 | 5.44 Comm | 0.019595 | 0.019595 | 0.019595 | 0.0 | 2.89 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.10 Other | | 0.05579 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 909020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909020 -515.21482 -515.21482 406.76811 -158.21028 44.285396 1334.2292 -515.21482 0 909100 -515.22022 -515.22022 -37.35839 48.236725 -122.71704 -37.594852 -515.22022 0 909200 -515.22028 -515.22028 -0.3986158 0.97031178 0.7054488 -2.871608 -515.22028 0 909300 -515.22028 -515.22028 -0.18966137 -1.8719802 1.4774335 -0.17443739 -515.22028 0 909400 -515.22028 -515.22028 0.019093524 -0.10425382 0.19095541 -0.029421011 -515.22028 0 909446 -515.22028 -515.22028 0.066780503 -0.0024714681 0.090145863 0.11266712 -515.22028 0 Loop time of 0.455381 on 1 procs for 426 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 = -515.214821968 -515.220282442 -515.220282442 Force two-norm initial, final = 1.12348 0.000115048 Force max component initial, final = 1.05695 8.92465e-05 Final line search alpha, max atom move = 1 8.92465e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36579 | 0.36579 | 0.36579 | 0.0 | 80.33 Neigh | 0.038237 | 0.038237 | 0.038237 | 0.0 | 8.40 Comm | 0.014018 | 0.014018 | 0.014018 | 0.0 | 3.08 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.09 Other | | 0.03685 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909446 -515.1441 -515.1441 320.53433 -146.32604 -12.296041 1120.2251 -515.1441 0 909500 -515.14788 -515.14788 -7.2152392 5.441443 5.8254403 -32.912601 -515.14788 0 909600 -515.14797 -515.14797 -2.5276526 -6.7166669 0.22421578 -1.0905067 -515.14797 0 909700 -515.14797 -515.14797 -0.3881995 1.5616805 -4.4475405 1.7212615 -515.14797 0 909800 -515.14797 -515.14797 0.10883693 0.089390205 0.15998851 0.077132077 -515.14797 0 909900 -515.14797 -515.14797 0.093470905 0.088851467 0.25866337 -0.06710212 -515.14797 0 910000 -515.14797 -515.14797 8.3790268e-05 0.00019492754 -0.00042087322 0.00047731648 -515.14797 0 910100 -515.14797 -515.14797 8.673229e-06 1.7876763e-05 -2.8635293e-06 1.1006453e-05 -515.14797 0 910125 -515.14797 -515.14797 -1.8936594e-06 -2.0876614e-06 -1.0041891e-06 -2.5891277e-06 -515.14797 0 Loop time of 0.677577 on 1 procs for 679 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 = -515.144096625 -515.147967606 -515.147967606 Force two-norm initial, final = 0.943672 5.46136e-09 Force max component initial, final = 0.887709 2.05159e-09 Final line search alpha, max atom move = 1 2.05159e-09 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56302 | 0.56302 | 0.56302 | 0.0 | 83.09 Neigh | 0.038518 | 0.038518 | 0.038518 | 0.0 | 5.68 Comm | 0.020055 | 0.020055 | 0.020055 | 0.0 | 2.96 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.10 Other | | 0.0552 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 910125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910125 -515.0876 -515.0876 268.16171 -86.167933 -20.284101 910.93715 -515.0876 0 910200 -515.09014 -515.09014 15.647601 71.844064 -0.19590745 -24.705353 -515.09014 0 910300 -515.09017 -515.09017 0.66137488 -0.42939758 2.0725536 0.34096865 -515.09017 0 910400 -515.09017 -515.09017 -1.1618917 -0.25226399 -1.4473374 -1.7860737 -515.09017 0 910500 -515.09017 -515.09017 -0.0088595449 -0.1596646 0.15732784 -0.024241877 -515.09017 0 910584 -515.09017 -515.09017 -3.1996146e-05 0.00032742417 -0.00039384207 -2.9570541e-05 -515.09017 0 Loop time of 0.465925 on 1 procs for 459 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 = -515.087602849 -515.090172351 -515.090172351 Force two-norm initial, final = 0.764407 5.69058e-07 Force max component initial, final = 0.722057 3.12255e-07 Final line search alpha, max atom move = 1 3.12255e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39529 | 0.39529 | 0.39529 | 0.0 | 84.84 Neigh | 0.01868 | 0.01868 | 0.01868 | 0.0 | 4.01 Comm | 0.012964 | 0.012964 | 0.012964 | 0.0 | 2.78 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.09 Other | | 0.03847 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910584 -515.04611 -515.04611 226.34991 -5.3540025 -15.605284 700.00903 -515.04611 0 910600 -515.0474 -515.0474 -19.815067 -92.573428 39.197862 -6.069635 -515.0474 0 910700 -515.04763 -515.04763 -0.65111953 -0.73909299 -0.45038644 -0.76387916 -515.04763 0 910800 -515.04764 -515.04764 0.67284463 -0.65883573 1.7990337 0.87833593 -515.04764 0 910900 -515.04764 -515.04764 0.071072687 0.084909371 -0.035248289 0.16355698 -515.04764 0 911000 -515.04764 -515.04764 0.018647821 -0.068782959 -0.0043777203 0.12910414 -515.04764 0 911100 -515.04764 -515.04764 0.00084926393 0.00082389634 0.00044825574 0.0012756397 -515.04764 0 911103 -515.04764 -515.04764 0.0014628503 0.00057029372 0.0017910745 0.0020271826 -515.04764 0 Loop time of 0.530038 on 1 procs for 519 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 = -515.046108612 -515.047638805 -515.047638805 Force two-norm initial, final = 0.584858 2.22392e-06 Force max component initial, final = 0.554991 1.60719e-06 Final line search alpha, max atom move = 1 1.60719e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44602 | 0.44602 | 0.44602 | 0.0 | 84.15 Neigh | 0.02316 | 0.02316 | 0.02316 | 0.0 | 4.37 Comm | 0.01502 | 0.01502 | 0.01502 | 0.0 | 2.83 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.10 Other | | 0.04522 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 911103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911103 -515.02014 -515.02014 178.83032 66.748222 -12.116801 481.85954 -515.02014 0 911200 -515.02087 -515.02087 0.039855277 1.2289635 1.5166375 -2.6260352 -515.02087 0 911300 -515.02087 -515.02087 -0.30787504 -0.091567877 -0.13779941 -0.69425785 -515.02087 0 911400 -515.02087 -515.02087 -0.069767903 -0.11098501 0.024390173 -0.12270888 -515.02087 0 911500 -515.02087 -515.02087 0.00047472397 -0.0016930976 0.0012515301 0.0018657394 -515.02087 0 911600 -515.02087 -515.02087 5.2091844e-06 1.3547203e-05 -5.9160667e-06 7.996417e-06 -515.02087 0 911663 -515.02087 -515.02087 1.2582516e-07 -2.2305465e-06 2.3285405e-07 2.375168e-06 -515.02087 0 Loop time of 0.550921 on 1 procs for 560 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 = -515.020137187 -515.02086745 -515.02086745 Force two-norm initial, final = 0.405957 2.67569e-09 Force max component initial, final = 0.382108 1.88348e-09 Final line search alpha, max atom move = 1 1.88348e-09 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47456 | 0.47456 | 0.47456 | 0.0 | 86.14 Neigh | 0.01395 | 0.01395 | 0.01395 | 0.0 | 2.53 Comm | 0.015301 | 0.015301 | 0.015301 | 0.0 | 2.78 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.10 Other | | 0.04648 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 911663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911663 -515.00782 -515.00782 52.540301 -41.506282 -11.958901 211.08609 -515.00782 0 911700 -515.00795 -515.00795 8.3027711 -14.377725 32.388198 6.8978401 -515.00795 0 911800 -515.00796 -515.00796 -0.16889937 -0.65396945 -0.13352006 0.28079142 -515.00796 0 911900 -515.00796 -515.00796 -0.11953276 -0.24567792 0.036041002 -0.14896136 -515.00796 0 911996 -515.00796 -515.00796 -0.0037961476 -0.0082768944 -0.0067786107 0.0036670621 -515.00796 0 Loop time of 0.335477 on 1 procs for 333 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 = -515.007818641 -515.00796428 -515.00796428 Force two-norm initial, final = 0.179874 9.36436e-06 Force max component initial, final = 0.167412 6.56483e-06 Final line search alpha, max atom move = 1 6.56483e-06 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28578 | 0.28578 | 0.28578 | 0.0 | 85.19 Neigh | 0.011574 | 0.011574 | 0.011574 | 0.0 | 3.45 Comm | 0.0095267 | 0.0095267 | 0.0095267 | 0.0 | 2.84 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.10 Other | | 0.02819 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 911996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911996 -515.00769 -515.00769 -2.0140612 8.3310275 -10.65059 -3.7226209 -515.00769 0 912000 -515.00769 -515.00769 1.7968944 2.1619602 1.2329335 1.9957896 -515.00769 0 912100 -515.00769 -515.00769 -3.7016552e-05 -0.0026767001 0.016103214 -0.013537563 -515.00769 0 912200 -515.00769 -515.00769 0.0019765551 0.0026746406 0.0022756333 0.00097939146 -515.00769 0 912300 -515.00769 -515.00769 0.00028645633 0.0010033352 -0.00071243176 0.00056846551 -515.00769 0 912400 -515.00769 -515.00769 1.997823e-08 -1.8955853e-08 7.3911958e-08 4.9785857e-09 -515.00769 0 912425 -515.00769 -515.00769 2.0741577e-07 1.8683652e-07 1.9528364e-07 2.4012716e-07 -515.00769 0 Loop time of 0.39614 on 1 procs for 429 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.007694449 -515.0076945 -515.0076945 Force two-norm initial, final = 0.0111292 4.1357e-10 Force max component initial, final = 0.00844741 1.90454e-10 Final line search alpha, max atom move = 1 1.90454e-10 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35166 | 0.35166 | 0.35166 | 0.0 | 88.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010331 | 0.010331 | 0.010331 | 0.0 | 2.61 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.09 Other | | 0.03368 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 912425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912425 -515.01993 -515.01993 -54.903553 57.579032 -9.082745 -213.20695 -515.01993 0 912500 -515.02008 -515.02008 0.82845383 -1.3390701 0.88251937 2.9419123 -515.02008 0 912600 -515.02008 -515.02008 0.068152862 0.12371462 -0.13536607 0.21611004 -515.02008 0 912700 -515.02008 -515.02008 0.0056154169 -0.0061408981 0.0066821471 0.016305002 -515.02008 0 912800 -515.02008 -515.02008 0.00096086217 0.0055189846 -0.006979322 0.0043429239 -515.02008 0 912900 -515.02008 -515.02008 1.0054781e-07 6.7280389e-07 -1.103041e-05 1.0659249e-05 -515.02008 0 912914 -515.02008 -515.02008 -3.9799785e-08 -1.3395224e-07 -2.331756e-07 2.4772849e-07 -515.02008 0 Loop time of 0.475557 on 1 procs for 489 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 = -515.01993228 -515.020078812 -515.020078812 Force two-norm initial, final = 0.183675 7.44216e-10 Force max component initial, final = 0.169103 1.96486e-10 Final line search alpha, max atom move = 1 1.96486e-10 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41513 | 0.41513 | 0.41513 | 0.0 | 87.29 Neigh | 0.0069406 | 0.0069406 | 0.0069406 | 0.0 | 1.46 Comm | 0.012859 | 0.012859 | 0.012859 | 0.0 | 2.70 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.09 Other | | 0.04007 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 17 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 : 912914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912914 -515.04564 -515.04564 -170.78836 -41.376562 -8.025947 -462.96257 -515.04564 0 913000 -515.04634 -515.04634 5.5329741 1.9699486 9.9365644 4.6924093 -515.04634 0 913100 -515.04635 -515.04635 0.062681682 -0.080183703 0.0063397408 0.26188901 -515.04635 0 913200 -515.04635 -515.04635 0.002728443 -0.025030196 0.04633446 -0.013118935 -515.04635 0 913300 -515.04635 -515.04635 -5.7510084e-06 -2.3679627e-05 -1.8188596e-05 2.4615198e-05 -515.04635 0 913368 -515.04635 -515.04635 8.2122086e-09 -9.626661e-07 1.0217005e-06 -3.4397743e-08 -515.04635 0 Loop time of 0.466822 on 1 procs for 454 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 = -515.045643958 -515.046351455 -515.046351455 Force two-norm initial, final = 0.38764 1.80669e-09 Force max component initial, final = 0.367174 8.10181e-10 Final line search alpha, max atom move = 1 8.10181e-10 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38641 | 0.38641 | 0.38641 | 0.0 | 82.77 Neigh | 0.027296 | 0.027296 | 0.027296 | 0.0 | 5.85 Comm | 0.013488 | 0.013488 | 0.013488 | 0.0 | 2.89 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.09 Other | | 0.03911 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913368 -515.08701 -515.08701 -216.44853 13.682192 -3.5413061 -659.48648 -515.08701 0 913400 -515.08838 -515.08838 -31.640848 -62.912524 0.30039845 -32.310418 -515.08838 0 913500 -515.08848 -515.08848 -2.2472845 0.69040028 -0.82322362 -6.6090302 -515.08848 0 913600 -515.08848 -515.08848 0.49374517 1.0969852 -1.0015126 1.3857628 -515.08848 0 913700 -515.08848 -515.08848 0.021071025 0.024395587 0.043172878 -0.0043553896 -515.08848 0 913788 -515.08848 -515.08848 0.00085767713 -0.003729087 -0.0057062584 0.012008377 -515.08848 0 Loop time of 0.448806 on 1 procs for 420 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.087008944 -515.088479551 -515.088479551 Force two-norm initial, final = 0.550796 1.12309e-05 Force max component initial, final = 0.522961 9.52257e-06 Final line search alpha, max atom move = 1 9.52257e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37777 | 0.37777 | 0.37777 | 0.0 | 84.17 Neigh | 0.022021 | 0.022021 | 0.022021 | 0.0 | 4.91 Comm | 0.012566 | 0.012566 | 0.012566 | 0.0 | 2.80 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.08 Other | | 0.03601 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 913788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913788 -515.14357 -515.14357 -247.37545 91.554062 2.6734033 -836.3538 -515.14357 0 913800 -515.14552 -515.14552 -32.693648 -46.934747 -43.519663 -7.6265324 -515.14552 0 913900 -515.146 -515.146 -2.5997395 -14.07007 13.410842 -7.1399901 -515.146 0 914000 -515.146 -515.146 0.19443686 0.17427195 1.6842734 -1.2752348 -515.146 0 914100 -515.146 -515.146 0.04010407 0.78620678 0.28315497 -0.94904954 -515.146 0 914160 -515.146 -515.146 0.008809573 0.032426036 -0.037138427 0.03114111 -515.146 0 Loop time of 0.395394 on 1 procs for 372 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 = -515.14357225 -515.145999151 -515.145999151 Force two-norm initial, final = 0.702781 7.15719e-05 Force max component initial, final = 0.663086 2.94376e-05 Final line search alpha, max atom move = 1 2.94376e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31713 | 0.31713 | 0.31713 | 0.0 | 80.21 Neigh | 0.035303 | 0.035303 | 0.035303 | 0.0 | 8.93 Comm | 0.012187 | 0.012187 | 0.012187 | 0.0 | 3.08 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.09 Other | | 0.03034 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914160 -515.21457 -515.21457 -296.63312 139.73207 -17.753685 -1011.8777 -515.21457 0 914200 -515.218 -515.218 129.06691 284.6979 -81.997747 184.50057 -515.218 0 914300 -515.21819 -515.21819 -2.9750168 15.000019 -12.872067 -11.053002 -515.21819 0 914400 -515.21819 -515.21819 -3.2292165 -1.4551749 -2.7130544 -5.5194203 -515.21819 0 914500 -515.21819 -515.21819 -0.55187911 -0.95173027 -1.0334308 0.3295238 -515.21819 0 914600 -515.21819 -515.21819 -0.0043396555 0.020961102 -0.024543529 -0.0094365391 -515.21819 0 914700 -515.21819 -515.21819 -0.00035920074 -0.00055708326 -0.0017887472 0.0012682282 -515.21819 0 914800 -515.21819 -515.21819 -1.4327905e-05 -2.2723656e-05 -1.1798127e-05 -8.4619339e-06 -515.21819 0 914900 -515.21819 -515.21819 -1.4281163e-07 -1.1434976e-07 2.308606e-09 -3.1639374e-07 -515.21819 0 914990 -515.21819 -515.21819 5.0323477e-09 3.3950795e-09 -4.0194369e-09 1.57214e-08 -515.21819 0 Loop time of 1.17995 on 1 procs for 830 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.214574934 -515.218193076 -515.218193076 Force two-norm initial, final = 0.853755 1.47964e-11 Force max component initial, final = 0.802062 1.24624e-11 Final line search alpha, max atom move = 1 1.24624e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0399 | 1.0399 | 1.0399 | 0.0 | 88.13 Neigh | 0.040167 | 0.040167 | 0.040167 | 0.0 | 3.40 Comm | 0.025337 | 0.025337 | 0.025337 | 0.0 | 2.15 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.08 Other | | 0.07345 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 914990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914990 -515.29829 -515.29829 -361.68777 154.8537 -63.197242 -1176.7198 -515.29829 0 915000 -515.3021 -515.3021 -425.63032 -211.22733 -681.14569 -384.51795 -515.3021 0 915100 -515.30325 -515.30325 -20.270405 -59.088419 16.99217 -18.714966 -515.30325 0 915200 -515.3033 -515.3033 1.4293447 2.0354039 1.1922309 1.0603993 -515.3033 0 915300 -515.3033 -515.3033 0.010357087 0.10577777 0.017465981 -0.092172487 -515.3033 0 915400 -515.30331 -515.30331 -0.036072726 -0.091969469 -0.029938094 0.013689385 -515.30331 0 915457 -515.30331 -515.30331 0.010201317 0.050937916 0.0017117123 -0.022045676 -515.30331 0 Loop time of 0.536509 on 1 procs for 467 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.298287556 -515.303305013 -515.303305013 Force two-norm initial, final = 0.994068 4.51704e-05 Force max component initial, final = 0.932473 4.03479e-05 Final line search alpha, max atom move = 1 4.03479e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43015 | 0.43015 | 0.43015 | 0.0 | 80.18 Neigh | 0.045548 | 0.045548 | 0.045548 | 0.0 | 8.49 Comm | 0.016556 | 0.016556 | 0.016556 | 0.0 | 3.09 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.10 Other | | 0.04363 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 915457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915457 -515.39306 -515.39306 -435.53278 113.70043 -77.967405 -1342.3314 -515.39306 0 915500 -515.39908 -515.39908 -102.57062 -71.771997 -120.56968 -115.37018 -515.39908 0 915600 -515.39947 -515.39947 -0.03024758 10.386497 -13.845749 3.3685091 -515.39947 0 915700 -515.39949 -515.39949 0.8628335 1.6002741 2.2458555 -1.2576291 -515.39949 0 915800 -515.39949 -515.39949 -0.037137758 0.061921663 -0.073670919 -0.099664019 -515.39949 0 915900 -515.39949 -515.39949 -0.00048700164 -0.00014961565 0.0027503567 -0.004061746 -515.39949 0 915944 -515.39949 -515.39949 -0.00028670481 -0.00023063647 -0.00013630618 -0.0004931718 -515.39949 0 Loop time of 0.649339 on 1 procs for 487 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.393060583 -515.399486552 -515.399486552 Force two-norm initial, final = 1.12818 5.11992e-07 Force max component initial, final = 1.06337 3.90709e-07 Final line search alpha, max atom move = 1 3.90709e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48763 | 0.48763 | 0.48763 | 0.0 | 75.10 Neigh | 0.071633 | 0.071633 | 0.071633 | 0.0 | 11.03 Comm | 0.018232 | 0.018232 | 0.018232 | 0.0 | 2.81 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.10 Other | | 0.07109 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 915944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915944 -515.49781 -515.49781 -516.83 60.585978 -82.276348 -1528.7996 -515.49781 0 916000 -515.50566 -515.50566 60.846595 68.078329 40.338578 74.122879 -515.50566 0 916100 -515.5059 -515.5059 0.91409052 4.2286383 0.36123882 -1.8476055 -515.5059 0 916200 -515.5059 -515.5059 -0.60583735 0.2978678 -3.3787562 1.2633763 -515.5059 0 916300 -515.5059 -515.5059 -0.45107185 -3.3584807 1.6245392 0.38072598 -515.5059 0 916400 -515.5059 -515.5059 0.35061305 0.36804644 1.0018044 -0.31801167 -515.5059 0 916500 -515.5059 -515.5059 0.23571802 0.41755069 0.14289207 0.14671131 -515.5059 0 916600 -515.5059 -515.5059 0.15923119 0.081348258 0.231028 0.16531731 -515.5059 0 916700 -515.5059 -515.5059 0.056664444 -0.010826046 0.16872737 0.012092005 -515.5059 0 916754 -515.5059 -515.5059 0.0061778401 0.010136207 -0.0036325448 0.012029859 -515.5059 0 Loop time of 0.94817 on 1 procs for 810 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 = -515.49781336 -515.505901578 -515.505901578 Force two-norm initial, final = 1.27617 1.32583e-05 Force max component initial, final = 1.21064 9.52717e-06 Final line search alpha, max atom move = 1 9.52717e-06 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79701 | 0.79701 | 0.79701 | 0.0 | 84.06 Neigh | 0.039907 | 0.039907 | 0.039907 | 0.0 | 4.21 Comm | 0.026628 | 0.026628 | 0.026628 | 0.0 | 2.81 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.10 Other | | 0.08354 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 916754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916754 -515.61029 -515.61029 -600.02137 24.18395 -58.046787 -1766.2013 -515.61029 0 916800 -515.61932 -515.61932 0.52557413 -47.445423 -42.175154 91.197299 -515.61932 0 916900 -515.61978 -515.61978 1.3758791 4.9769531 1.2823856 -2.1317016 -515.61978 0 917000 -515.61978 -515.61978 -3.1719354 2.72714 -3.9059603 -8.3369858 -515.61978 0 917100 -515.61978 -515.61978 -2.2494648 -2.7190446 -2.7815043 -1.2478454 -515.61978 0 917200 -515.61978 -515.61978 0.090412412 0.39139442 -0.30105069 0.1808935 -515.61978 0 917300 -515.61978 -515.61978 0.10751145 0.18669239 -0.37436423 0.5102062 -515.61978 0 917400 -515.61978 -515.61978 0.024707392 0.055787095 0.060011335 -0.041676254 -515.61978 0 917500 -515.61978 -515.61978 0.0055164836 -0.006827066 0.0096117997 0.013764717 -515.61978 0 917588 -515.61978 -515.61978 1.0731658e-06 -2.0743813e-05 1.8253485e-05 5.7098263e-06 -515.61978 0 Loop time of 0.977541 on 1 procs for 834 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.610285236 -515.619779818 -515.619779818 Force two-norm initial, final = 1.46009 3.09649e-08 Force max component initial, final = 1.39804 1.64099e-08 Final line search alpha, max atom move = 1 1.64099e-08 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79706 | 0.79706 | 0.79706 | 0.0 | 81.54 Neigh | 0.073379 | 0.073379 | 0.073379 | 0.0 | 7.51 Comm | 0.026893 | 0.026893 | 0.026893 | 0.0 | 2.75 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.09 Other | | 0.07914 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 917588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917588 -515.72363 -515.72363 -552.38384 22.633798 -20.953245 -1658.8321 -515.72363 0 917600 -515.7304 -515.7304 127.9435 203.25054 161.05093 19.529038 -515.7304 0 917700 -515.73204 -515.73204 3.4940273 2.6523478 6.5297164 1.3000176 -515.73204 0 917800 -515.73204 -515.73204 0.14646263 1.8771043 0.8206985 -2.2584149 -515.73204 0 917900 -515.73204 -515.73204 -0.59694768 -0.88105319 -0.27466374 -0.63512611 -515.73204 0 918000 -515.73204 -515.73204 -0.30926174 0.022814223 -0.44904865 -0.50155079 -515.73204 0 918100 -515.73204 -515.73204 -0.034278301 -0.027311499 -0.046414506 -0.029108899 -515.73204 0 918102 -515.73204 -515.73204 -0.00055111707 -0.011416628 0.0032917717 0.0064715053 -515.73204 0 Loop time of 0.656362 on 1 procs for 514 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.723626081 -515.732043961 -515.732043961 Force two-norm initial, final = 1.37259 1.30932e-05 Force max component initial, final = 1.31245 9.02768e-06 Final line search alpha, max atom move = 1 9.02768e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55035 | 0.55035 | 0.55035 | 0.0 | 83.85 Neigh | 0.024456 | 0.024456 | 0.024456 | 0.0 | 3.73 Comm | 0.0291 | 0.0291 | 0.0291 | 0.0 | 4.43 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.09 Other | | 0.05175 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918102 -515.82453 -515.82453 -464.81218 -10.488643 29.558826 -1413.5067 -515.82453 0 918200 -515.83061 -515.83061 4.1747442 19.783315 -6.402131 -0.85695164 -515.83061 0 918300 -515.83066 -515.83066 2.4379793 -0.25241162 3.6567863 3.9095634 -515.83066 0 918400 -515.83066 -515.83066 -0.029501756 -0.021913086 0.17471063 -0.24130282 -515.83066 0 918500 -515.83066 -515.83066 -0.0018679051 0.031318894 -0.046340234 0.0094176249 -515.83066 0 918557 -515.83066 -515.83066 -0.00012978989 -0.00032571343 -0.0024326008 0.0023689446 -515.83066 0 Loop time of 0.555527 on 1 procs for 455 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.824529074 -515.830660442 -515.830660442 Force two-norm initial, final = 1.17124 5.69837e-06 Force max component initial, final = 1.1179 1.92323e-06 Final line search alpha, max atom move = 1 1.92323e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45236 | 0.45236 | 0.45236 | 0.0 | 81.43 Neigh | 0.045635 | 0.045635 | 0.045635 | 0.0 | 8.21 Comm | 0.015604 | 0.015604 | 0.015604 | 0.0 | 2.81 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.09 Other | | 0.04138 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918557 -515.89984 -515.89984 -340.11884 -73.932518 89.575402 -1035.9994 -515.89984 0 918600 -515.9029 -515.9029 -31.034201 -62.127636 -13.586785 -17.388181 -515.9029 0 918700 -515.90311 -515.90311 7.5705747 6.6132269 8.363767 7.7347303 -515.90311 0 918800 -515.90311 -515.90311 -0.17204219 -2.0088569 2.0454137 -0.55268338 -515.90311 0 918900 -515.90311 -515.90311 0.035946018 0.054155399 0.002667846 0.051014809 -515.90311 0 918963 -515.90311 -515.90311 0.0009527021 0.0012140701 0.0011721482 0.00047188802 -515.90311 0 Loop time of 0.484804 on 1 procs for 406 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 = -515.899841232 -515.90311222 -515.90311222 Force two-norm initial, final = 0.863631 1.87031e-06 Force max component initial, final = 0.81908 9.59579e-07 Final line search alpha, max atom move = 1 9.59579e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39693 | 0.39693 | 0.39693 | 0.0 | 81.87 Neigh | 0.030821 | 0.030821 | 0.030821 | 0.0 | 6.36 Comm | 0.014561 | 0.014561 | 0.014561 | 0.0 | 3.00 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.10 Other | | 0.04193 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 918963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918963 -515.93906 -515.93906 -227.47244 -192.83918 85.837206 -575.41533 -515.93906 0 919000 -515.93997 -515.93997 13.397676 20.967435 44.686929 -25.461335 -515.93997 0 919100 -515.94003 -515.94003 -0.45399076 -4.8405012 2.218267 1.260262 -515.94003 0 919200 -515.94003 -515.94003 1.392056 1.6067599 0.061190843 2.5082173 -515.94003 0 919300 -515.94003 -515.94003 -0.35252596 0.20370342 -2.0984301 0.83714881 -515.94003 0 919400 -515.94003 -515.94003 -0.060036067 -0.04670027 -0.06624297 -0.067164962 -515.94003 0 919500 -515.94003 -515.94003 -1.0629182e-05 0.0026789502 0.00080359183 -0.0035144296 -515.94003 0 919560 -515.94003 -515.94003 -0.0007233721 -0.00039151455 -0.0009983917 -0.00078021005 -515.94003 0 Loop time of 0.750079 on 1 procs for 597 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.939055854 -515.940030763 -515.940030763 Force two-norm initial, final = 0.504829 1.05031e-06 Force max component initial, final = 0.45483 7.89006e-07 Final line search alpha, max atom move = 1 7.89006e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60997 | 0.60997 | 0.60997 | 0.0 | 81.32 Neigh | 0.03123 | 0.03123 | 0.03123 | 0.0 | 4.16 Comm | 0.020136 | 0.020136 | 0.020136 | 0.0 | 2.68 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.11 Other | | 0.08781 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 919560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919560 -515.93886 -515.93886 -75.858119 -301.77071 128.03065 -53.834298 -515.93886 0 919600 -515.93888 -515.93888 -1.6190021 -0.60157457 -6.8363317 2.5809001 -515.93888 0 919700 -515.93889 -515.93889 -0.033802544 0.15560754 -0.38313905 0.12612387 -515.93889 0 919800 -515.93889 -515.93889 -0.023346409 -0.12974566 0.30737005 -0.24766362 -515.93889 0 919900 -515.93889 -515.93889 0.075450999 0.016639984 0.026203482 0.18350953 -515.93889 0 920000 -515.93889 -515.93889 1.3434517e-06 3.114414e-05 2.474983e-05 -5.1863615e-05 -515.93889 0 920100 -515.93889 -515.93889 7.3357676e-09 -5.3169833e-07 3.7838269e-07 1.7532294e-07 -515.93889 0 920120 -515.93889 -515.93889 2.7186065e-09 -9.2511297e-09 -1.5714069e-09 1.8978356e-08 -515.93889 0 Loop time of 0.585018 on 1 procs for 560 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.938861457 -515.938885069 -515.938885069 Force two-norm initial, final = 0.262652 1.98186e-11 Force max component initial, final = 0.238497 1.49985e-11 Final line search alpha, max atom move = 1 1.49985e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5146 | 0.5146 | 0.5146 | 0.0 | 87.96 Neigh | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.15 Comm | 0.015909 | 0.015909 | 0.015909 | 0.0 | 2.72 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.11 Other | | 0.05292 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 920120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920120 -515.90228 -515.90228 101.76787 -343.97825 194.98853 454.29332 -515.90228 0 920200 -515.90297 -515.90297 -2.0059608 -1.6328562 -4.3244719 -0.060554215 -515.90297 0 920300 -515.90298 -515.90298 1.2502314 2.7873251 -1.5510852 2.5144544 -515.90298 0 920400 -515.90298 -515.90298 1.0542444 -1.4645051 1.5628192 3.0644192 -515.90298 0 920500 -515.90298 -515.90298 -0.88012854 0.5111061 -2.2234784 -0.92801335 -515.90298 0 920600 -515.90298 -515.90298 0.0003509557 -0.00025764377 0.00075384173 0.00055666915 -515.90298 0 920700 -515.90298 -515.90298 1.0068848e-06 5.5330072e-06 -1.0490555e-05 7.9782028e-06 -515.90298 0 920800 -515.90298 -515.90298 4.3377801e-09 2.0543284e-07 1.2815613e-07 -3.2057563e-07 -515.90298 0 920900 -515.90298 -515.90298 2.1715949e-08 3.1218372e-08 2.0023296e-08 1.390618e-08 -515.90298 0 920975 -515.90298 -515.90298 -1.0855052e-09 3.7012103e-10 -4.3527347e-09 7.2609815e-10 -515.90298 0 Loop time of 0.966074 on 1 procs for 855 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.902282264 -515.902978474 -515.902978474 Force two-norm initial, final = 0.492119 3.98501e-12 Force max component initial, final = 0.359024 3.4398e-12 Final line search alpha, max atom move = 1 3.4398e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83177 | 0.83177 | 0.83177 | 0.0 | 86.10 Neigh | 0.014337 | 0.014337 | 0.014337 | 0.0 | 1.48 Comm | 0.037538 | 0.037538 | 0.037538 | 0.0 | 3.89 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.10 Other | | 0.0813 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 920975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920975 -515.83902 -515.83902 245.59846 -354.42623 236.74875 854.47287 -515.83902 0 921000 -515.84103 -515.84103 -38.130546 -41.745743 -53.813417 -18.832476 -515.84103 0 921100 -515.84125 -515.84125 -6.4621623 -3.9848586 -7.9673761 -7.4342523 -515.84125 0 921200 -515.84125 -515.84125 1.0364614 1.7956751 0.33612202 0.97758716 -515.84125 0 921300 -515.84125 -515.84125 -0.3902098 -0.84618082 -0.13800329 -0.18644529 -515.84125 0 921400 -515.84125 -515.84125 0.0033108177 -0.03398804 -0.034056625 0.077977119 -515.84125 0 921500 -515.84125 -515.84125 0.0038026971 0.0069787212 -0.0062502841 0.010679654 -515.84125 0 921600 -515.84125 -515.84125 6.9013601e-06 -8.275346e-05 -0.00015611503 0.00025957257 -515.84125 0 921700 -515.84125 -515.84125 3.3943174e-08 -1.7925988e-06 1.8898268e-06 4.6015209e-09 -515.84125 0 921737 -515.84125 -515.84125 3.1709589e-06 4.3234155e-06 1.8660845e-06 3.3233768e-06 -515.84125 0 Loop time of 0.836158 on 1 procs for 762 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.839024529 -515.841251534 -515.841251534 Force two-norm initial, final = 0.788286 4.61571e-09 Force max component initial, final = 0.675328 3.41825e-09 Final line search alpha, max atom move = 1 3.41825e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69944 | 0.69944 | 0.69944 | 0.0 | 83.65 Neigh | 0.031561 | 0.031561 | 0.031561 | 0.0 | 3.77 Comm | 0.0327 | 0.0327 | 0.0327 | 0.0 | 3.91 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.10 Other | | 0.07145 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 921737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921737 -515.76149 -515.76149 345.02048 -327.13926 252.82227 1109.3784 -515.76149 0 921800 -515.76505 -515.76505 15.548624 42.895213 14.501605 -10.750945 -515.76505 0 921900 -515.76508 -515.76508 -8.1575042 -5.8511604 -12.837942 -5.7834104 -515.76508 0 922000 -515.76508 -515.76508 -1.2853386 -2.124832 -0.087814354 -1.6433693 -515.76508 0 922100 -515.76508 -515.76508 -0.0011863038 -0.0026056861 -0.0019855797 0.0010323545 -515.76508 0 922200 -515.76508 -515.76508 -4.1763908e-05 -3.3612674e-05 -4.582226e-05 -4.585679e-05 -515.76508 0 922300 -515.76508 -515.76508 -9.3706352e-09 -1.7255559e-09 -1.6929194e-08 -9.4571555e-09 -515.76508 0 922302 -515.76508 -515.76508 -2.5970505e-08 -5.1573484e-08 -6.9827763e-09 -1.9355256e-08 -515.76508 0 Loop time of 0.69388 on 1 procs for 565 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.761493487 -515.765076817 -515.765076817 Force two-norm initial, final = 0.979835 4.4275e-11 Force max component initial, final = 0.876929 4.07843e-11 Final line search alpha, max atom move = 1 4.07843e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57386 | 0.57386 | 0.57386 | 0.0 | 82.70 Neigh | 0.033759 | 0.033759 | 0.033759 | 0.0 | 4.87 Comm | 0.018845 | 0.018845 | 0.018845 | 0.0 | 2.72 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.09 Other | | 0.06668 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 922302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922302 -515.68103 -515.68103 401.84289 -263.67989 248.3961 1220.8125 -515.68103 0 922400 -515.68522 -515.68522 -5.4901644 -4.5272722 -3.3885364 -8.5546846 -515.68522 0 922500 -515.68524 -515.68524 0.76735761 2.6088643 -2.6550273 2.3482358 -515.68524 0 922600 -515.68524 -515.68524 0.13738683 0.12730181 0.046601805 0.23825687 -515.68524 0 922700 -515.68524 -515.68524 0.018713458 0.0012872571 -0.041009801 0.095862916 -515.68524 0 922768 -515.68524 -515.68524 -0.021790468 -0.0087038957 -0.045710875 -0.010956634 -515.68524 0 Loop time of 0.502404 on 1 procs for 466 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 = -515.681030798 -515.685235861 -515.685235861 Force two-norm initial, final = 1.05455 3.78816e-05 Force max component initial, final = 0.965229 3.61485e-05 Final line search alpha, max atom move = 1 3.61485e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41862 | 0.41862 | 0.41862 | 0.0 | 83.32 Neigh | 0.025016 | 0.025016 | 0.025016 | 0.0 | 4.98 Comm | 0.015649 | 0.015649 | 0.015649 | 0.0 | 3.11 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.09 Other | | 0.04256 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 922768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922768 -515.60635 -515.60635 425.52406 -168.81611 230.51336 1214.8749 -515.60635 0 922800 -515.61011 -515.61011 -55.900656 -21.248056 -32.523146 -113.93077 -515.61011 0 922900 -515.61042 -515.61042 -1.512607 5.3696431 -2.766441 -7.141023 -515.61042 0 923000 -515.61042 -515.61042 -0.10386459 0.29758493 -0.36854542 -0.24063328 -515.61042 0 923100 -515.61042 -515.61042 -0.099396209 -0.21509778 -0.026479257 -0.056611591 -515.61042 0 923184 -515.61042 -515.61042 -0.02925846 -0.0069203362 -0.045967519 -0.034887526 -515.61042 0 Loop time of 0.894283 on 1 procs for 416 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.606354293 -515.610422052 -515.610422052 Force two-norm initial, final = 1.03324 4.60881e-05 Force max component initial, final = 0.960789 3.63628e-05 Final line search alpha, max atom move = 1 3.63628e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68138 | 0.68138 | 0.68138 | 0.0 | 76.19 Neigh | 0.066304 | 0.066304 | 0.066304 | 0.0 | 7.41 Comm | 0.054038 | 0.054038 | 0.054038 | 0.0 | 6.04 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.05 Other | | 0.09204 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 923184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923184 -515.54346 -515.54346 402.07901 -99.836752 196.4481 1109.6257 -515.54346 0 923200 -515.54635 -515.54635 39.39961 113.8658 28.20709 -23.874063 -515.54635 0 923300 -515.54677 -515.54677 -0.52868155 10.069903 -5.8749835 -5.7809639 -515.54677 0 923400 -515.54677 -515.54677 -0.66497374 -1.8123353 1.0895312 -1.2721171 -515.54677 0 923500 -515.54677 -515.54677 1.4597155 2.5578521 0.66586346 1.1554309 -515.54677 0 923600 -515.54677 -515.54677 -0.012114348 0.012092786 0.023632831 -0.072068661 -515.54677 0 923700 -515.54677 -515.54677 -0.0014929386 -0.0050646967 -0.00015021638 0.00073609738 -515.54677 0 923744 -515.54677 -515.54677 -0.0043705687 -0.0084496102 -0.00066382832 -0.0039982675 -515.54677 0 Loop time of 0.756624 on 1 procs for 560 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.543463526 -515.546771829 -515.546771829 Force two-norm initial, final = 0.935299 9.52292e-06 Force max component initial, final = 0.877803 6.68656e-06 Final line search alpha, max atom move = 1 6.68656e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61469 | 0.61469 | 0.61469 | 0.0 | 81.24 Neigh | 0.039006 | 0.039006 | 0.039006 | 0.0 | 5.16 Comm | 0.023582 | 0.023582 | 0.023582 | 0.0 | 3.12 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.01 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.08 Other | | 0.07862 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923744 -515.49367 -515.49367 320.85903 -107.31159 144.19902 925.68966 -515.49367 0 923800 -515.49586 -515.49586 -24.188208 110.35658 -82.629822 -100.29138 -515.49586 0 923900 -515.49591 -515.49591 0.044222981 1.4030906 -0.87668884 -0.39373283 -515.49591 0 924000 -515.49591 -515.49591 -0.13291017 0.15168604 -0.15027321 -0.40014333 -515.49591 0 924100 -515.49591 -515.49591 -0.031121964 0.19126323 0.19244504 -0.47707415 -515.49591 0 924200 -515.49591 -515.49591 0.0017256829 0.0018988851 0.001861467 0.0014166967 -515.49591 0 924221 -515.49591 -515.49591 -0.0034082464 -0.0044452097 -0.0035471452 -0.0022323843 -515.49591 0 Loop time of 0.606478 on 1 procs for 477 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.493667393 -515.495906041 -515.495906041 Force two-norm initial, final = 0.777437 4.84596e-06 Force max component initial, final = 0.732495 3.51845e-06 Final line search alpha, max atom move = 1 3.51845e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51567 | 0.51567 | 0.51567 | 0.0 | 85.03 Neigh | 0.021695 | 0.021695 | 0.021695 | 0.0 | 3.58 Comm | 0.015622 | 0.015622 | 0.015622 | 0.0 | 2.58 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.09 Other | | 0.05281 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 924221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924221 -515.45826 -515.45826 286.05845 0.6770992 111.39764 746.1006 -515.45826 0 924300 -515.45963 -515.45963 27.340985 13.634845 53.605608 14.782503 -515.45963 0 924400 -515.45965 -515.45965 -0.30572785 -0.25905408 -0.40994182 -0.24818765 -515.45965 0 924500 -515.45965 -515.45965 -0.51849302 0.3986489 -0.89329927 -1.0608287 -515.45965 0 924600 -515.45965 -515.45965 -0.012777355 -0.013429504 -0.012196103 -0.012706458 -515.45965 0 924611 -515.45965 -515.45965 3.4555983e-06 2.5406911e-05 -2.8139691e-05 1.3099574e-05 -515.45965 0 Loop time of 0.459401 on 1 procs for 390 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 = -515.45825773 -515.459650673 -515.459650673 Force two-norm initial, final = 0.61986 5.05134e-07 Force max component initial, final = 0.59052 1.16356e-07 Final line search alpha, max atom move = 1 1.16356e-07 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37287 | 0.37287 | 0.37287 | 0.0 | 81.16 Neigh | 0.034343 | 0.034343 | 0.034343 | 0.0 | 7.48 Comm | 0.013502 | 0.013502 | 0.013502 | 0.0 | 2.94 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.10 Other | | 0.03816 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 924611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924611 -515.4384 -515.4384 193.5546 3.8075992 71.469852 505.38635 -515.4384 0 924700 -515.439 -515.439 4.7881448 14.773405 2.1205413 -2.5295119 -515.439 0 924800 -515.43901 -515.43901 0.70208655 -0.29682107 1.2035544 1.1995263 -515.43901 0 924900 -515.43901 -515.43901 0.3396832 0.57864884 0.64013906 -0.1997383 -515.43901 0 925000 -515.43901 -515.43901 -0.044737777 0.13870775 -0.32525301 0.052331925 -515.43901 0 925100 -515.43901 -515.43901 -0.015978575 -0.0188033 0.00050495036 -0.029637375 -515.43901 0 925200 -515.43901 -515.43901 -0.00092298613 0.0033185959 -0.0017343936 -0.0043531607 -515.43901 0 925300 -515.43901 -515.43901 -6.2689255e-05 -7.3418821e-05 3.0638315e-05 -0.00014528726 -515.43901 0 925311 -515.43901 -515.43901 5.532326e-05 4.851154e-05 -4.3866801e-05 0.00016132504 -515.43901 0 Loop time of 0.839313 on 1 procs for 700 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.438398154 -515.439007431 -515.439007431 Force two-norm initial, final = 0.417004 1.38521e-07 Force max component initial, final = 0.400082 1.27709e-07 Final line search alpha, max atom move = 1 1.27709e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72604 | 0.72604 | 0.72604 | 0.0 | 86.50 Neigh | 0.02451 | 0.02451 | 0.02451 | 0.0 | 2.92 Comm | 0.021685 | 0.021685 | 0.021685 | 0.0 | 2.58 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.09 Other | | 0.06617 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 925311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925311 -515.4319 -515.4319 78.535486 -12.958915 25.234836 223.33054 -515.4319 0 925400 -515.43199 -515.43199 8.7305018 7.5733936 16.390423 2.2276883 -515.43199 0 925500 -515.43199 -515.43199 0.18266212 0.41883765 0.58007611 -0.45092742 -515.43199 0 925579 -515.43199 -515.43199 -0.024825533 -0.057330646 -0.097885744 0.080739791 -515.43199 0 Loop time of 0.376549 on 1 procs for 268 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.431899357 -515.431994019 -515.431994019 Force two-norm initial, final = 0.181976 0.000111906 Force max component initial, final = 0.176822 7.75056e-05 Final line search alpha, max atom move = 1 7.75056e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32618 | 0.32618 | 0.32618 | 0.0 | 86.62 Neigh | 0.013267 | 0.013267 | 0.013267 | 0.0 | 3.52 Comm | 0.0092955 | 0.0092955 | 0.0092955 | 0.0 | 2.47 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.08 Other | | 0.02743 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925579 -515.43785 -515.43785 -35.553643 39.406579 -28.16631 -117.9012 -515.43785 0 925600 -515.43789 -515.43789 1.452099 -1.2182964 13.484352 -7.9097591 -515.43789 0 925700 -515.4379 -515.4379 -3.0457219 -5.8268617 0.65200459 -3.9623085 -515.4379 0 925800 -515.4379 -515.4379 0.091092347 0.40184054 -0.033573853 -0.094989646 -515.4379 0 925900 -515.4379 -515.4379 0.026137884 -0.26529286 0.30481566 0.038890846 -515.4379 0 926000 -515.4379 -515.4379 0.0022577048 0.044660055 -0.03175555 -0.0061313906 -515.4379 0 926100 -515.4379 -515.4379 0.0002241363 0.00017133001 0.00026387745 0.00023720143 -515.4379 0 926200 -515.4379 -515.4379 4.389714e-08 7.5965193e-08 1.2765503e-07 -7.1928801e-08 -515.4379 0 926222 -515.4379 -515.4379 -1.3764354e-09 -1.130208e-08 -3.8670403e-09 1.1039815e-08 -515.4379 0 Loop time of 0.693278 on 1 procs for 643 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.437854308 -515.437896114 -515.437896114 Force two-norm initial, final = 0.104997 2.17609e-11 Force max component initial, final = 0.0933533 8.9485e-12 Final line search alpha, max atom move = 1 8.9485e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60163 | 0.60163 | 0.60163 | 0.0 | 86.78 Neigh | 0.0093818 | 0.0093818 | 0.0093818 | 0.0 | 1.35 Comm | 0.01917 | 0.01917 | 0.01917 | 0.0 | 2.77 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.10 Other | | 0.06225 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 926222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926222 -515.45627 -515.45627 -123.27322 26.595089 -60.296413 -336.11832 -515.45627 0 926300 -515.45664 -515.45664 -10.972164 -2.1301763 -16.111408 -14.674907 -515.45664 0 926400 -515.45664 -515.45664 -0.30706724 -0.015120351 0.12865751 -1.0347389 -515.45664 0 926500 -515.45664 -515.45664 -0.28345149 -0.80999104 0.06742905 -0.10779248 -515.45664 0 926600 -515.45664 -515.45664 -0.17375009 -0.059148679 -0.39068528 -0.07141632 -515.45664 0 926700 -515.45664 -515.45664 -0.0022983871 0.0024357098 -0.0037236753 -0.0056071958 -515.45664 0 926748 -515.45664 -515.45664 -0.0018196965 -0.00095638395 -0.0027110601 -0.0017916454 -515.45664 0 Loop time of 0.574881 on 1 procs for 526 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.456267624 -515.456641983 -515.456641983 Force two-norm initial, final = 0.285244 2.69065e-06 Force max component initial, final = 0.266129 2.14633e-06 Final line search alpha, max atom move = 1 2.14633e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48753 | 0.48753 | 0.48753 | 0.0 | 84.81 Neigh | 0.019808 | 0.019808 | 0.019808 | 0.0 | 3.45 Comm | 0.016422 | 0.016422 | 0.016422 | 0.0 | 2.86 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.10 Other | | 0.05045 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 926748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926748 -515.48908 -515.48908 -208.22649 9.9224735 -91.391198 -543.21076 -515.48908 0 926800 -515.49006 -515.49006 -1.9985324 2.8146269 -6.4867979 -2.3234262 -515.49006 0 926900 -515.49009 -515.49009 -2.8476631 -2.1708267 -4.1963277 -2.1758349 -515.49009 0 927000 -515.49009 -515.49009 0.10535717 -0.24325655 -1.2361163 1.7954443 -515.49009 0 927100 -515.49009 -515.49009 -0.47895405 -0.18933713 -0.36819334 -0.87933169 -515.49009 0 927200 -515.49009 -515.49009 -0.006079471 -0.003084246 -0.0094321776 -0.0057219894 -515.49009 0 927300 -515.49009 -515.49009 -2.7908325e-06 1.947394e-05 -1.8462288e-05 -9.3841497e-06 -515.49009 0 927389 -515.49009 -515.49009 2.9837191e-09 9.4871544e-10 -1.8770104e-09 9.8794522e-09 -515.49009 0 Loop time of 1.35291 on 1 procs for 641 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.489078565 -515.490090004 -515.490090004 Force two-norm initial, final = 0.459859 1.17897e-11 Force max component initial, final = 0.430056 7.82157e-12 Final line search alpha, max atom move = 1 7.82157e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.164 | 1.164 | 1.164 | 0.0 | 86.04 Neigh | 0.055393 | 0.055393 | 0.055393 | 0.0 | 4.09 Comm | 0.03248 | 0.03248 | 0.03248 | 0.0 | 2.40 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.05 Other | | 0.1001 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 927389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927389 -515.53552 -515.53552 -234.84769 107.87283 -117.13869 -695.2772 -515.53552 0 927400 -515.53683 -515.53683 -51.027269 -22.505646 -117.13865 -13.437515 -515.53683 0 927500 -515.53721 -515.53721 -11.460622 3.467866 -4.1277281 -33.722005 -515.53721 0 927600 -515.53723 -515.53723 -1.3241006 -0.02814588 -3.9423304 -0.0018255543 -515.53723 0 927700 -515.53723 -515.53723 0.060283249 -0.31444557 0.92888413 -0.43358881 -515.53723 0 927800 -515.53723 -515.53723 0.049536878 0.63681506 0.012601046 -0.50080547 -515.53723 0 927900 -515.53723 -515.53723 -0.0033674659 0.0067803286 0.011993472 -0.028876198 -515.53723 0 927932 -515.53723 -515.53723 -0.0055339179 -0.0038759339 -0.0050323064 -0.0076935135 -515.53723 0 Loop time of 0.687188 on 1 procs for 543 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 = -515.535515532 -515.537225798 -515.537225798 Force two-norm initial, final = 0.595602 8.03245e-06 Force max component initial, final = 0.550357 6.09015e-06 Final line search alpha, max atom move = 1 6.09015e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55261 | 0.55261 | 0.55261 | 0.0 | 80.42 Neigh | 0.050955 | 0.050955 | 0.050955 | 0.0 | 7.42 Comm | 0.021395 | 0.021395 | 0.021395 | 0.0 | 3.11 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.09 Other | | 0.06147 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 91 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927932 -515.59362 -515.59362 -296.03302 109.36643 -156.89917 -840.56633 -515.59362 0 928000 -515.59613 -515.59613 -40.059835 -82.300446 -3.4728757 -34.406183 -515.59613 0 928100 -515.5962 -515.5962 0.88869312 0.84417352 0.87577079 0.94613504 -515.5962 0 928200 -515.5962 -515.5962 -0.015430053 0.032031995 -0.2351744 0.15685224 -515.5962 0 928300 -515.5962 -515.5962 -4.1620543e-05 0.00015737136 -0.00022479532 -5.7437667e-05 -515.5962 0 928400 -515.5962 -515.5962 1.3580062e-07 2.2566981e-06 7.1460905e-06 -8.9953868e-06 -515.5962 0 928500 -515.5962 -515.5962 5.1053794e-08 3.6172276e-08 3.2581845e-08 8.4407262e-08 -515.5962 0 928521 -515.5962 -515.5962 3.1262297e-09 7.1206448e-09 1.8139213e-09 4.4412297e-10 -515.5962 0 Loop time of 0.708045 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 = -515.593624611 -515.596204229 -515.596204229 Force two-norm initial, final = 0.720792 7.42012e-12 Force max component initial, final = 0.665238 5.63371e-12 Final line search alpha, max atom move = 1 5.63371e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58984 | 0.58984 | 0.58984 | 0.0 | 83.31 Neigh | 0.03345 | 0.03345 | 0.03345 | 0.0 | 4.72 Comm | 0.020894 | 0.020894 | 0.020894 | 0.0 | 2.95 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.10 Other | | 0.06302 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928521 -515.66235 -515.66235 -320.84589 147.33911 -186.11341 -923.76338 -515.66235 0 928600 -515.66552 -515.66552 -14.367704 -36.858612 -6.9800336 0.73553422 -515.66552 0 928700 -515.66557 -515.66557 1.4436836 0.83639271 1.8324563 1.6622018 -515.66557 0 928800 -515.66557 -515.66557 0.15498184 0.43570382 -0.044658567 0.073900277 -515.66557 0 928900 -515.66557 -515.66557 0.019948903 0.00089419998 0.040479521 0.018472988 -515.66557 0 929000 -515.66557 -515.66557 0.00019335099 9.2654279e-05 0.00032686107 0.00016053763 -515.66557 0 929100 -515.66557 -515.66557 5.0034248e-06 6.1249256e-06 4.7958534e-06 4.0894954e-06 -515.66557 0 929200 -515.66557 -515.66557 1.0522397e-08 6.2389874e-09 7.3858209e-09 1.7942382e-08 -515.66557 0 929218 -515.66557 -515.66557 -2.6872188e-09 2.0761029e-09 -1.0621188e-08 4.8342922e-10 -515.66557 0 Loop time of 0.879431 on 1 procs for 697 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 = -515.662351502 -515.665565773 -515.665565773 Force two-norm initial, final = 0.79837 1.78926e-11 Force max component initial, final = 0.730908 8.40199e-12 Final line search alpha, max atom move = 1 8.40199e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72768 | 0.72768 | 0.72768 | 0.0 | 82.74 Neigh | 0.048073 | 0.048073 | 0.048073 | 0.0 | 5.47 Comm | 0.025893 | 0.025893 | 0.025893 | 0.0 | 2.94 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.10 Other | | 0.07674 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 929218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929218 -515.73626 -515.73626 -289.77019 240.38448 -196.80908 -912.88598 -515.73626 0 929300 -515.73948 -515.73948 77.006853 129.69003 37.577565 63.752961 -515.73948 0 929400 -515.73954 -515.73954 -1.2886763 4.0601041 -3.2697111 -4.6564219 -515.73954 0 929500 -515.73954 -515.73954 -6.989555 -5.0140599 -6.6377711 -9.3168339 -515.73954 0 929600 -515.73954 -515.73954 0.010575696 0.005265292 0.017473056 0.0089887408 -515.73954 0 929700 -515.73954 -515.73954 7.5951941e-06 5.8619056e-05 -2.8267697e-05 -7.5657768e-06 -515.73954 0 929775 -515.73954 -515.73954 -7.731215e-07 3.5841106e-07 -2.7473584e-06 6.9582892e-08 -515.73954 0 Loop time of 0.814654 on 1 procs for 557 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.736258007 -515.739539465 -515.739539465 Force two-norm initial, final = 0.807456 1.35754e-08 Force max component initial, final = 0.722118 3.37462e-09 Final line search alpha, max atom move = 1 3.37462e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63662 | 0.63662 | 0.63662 | 0.0 | 78.15 Neigh | 0.046073 | 0.046073 | 0.046073 | 0.0 | 5.66 Comm | 0.021128 | 0.021128 | 0.021128 | 0.0 | 2.59 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.08 Other | | 0.11 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 929775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929775 -515.8074 -515.8074 -262.61315 289.43128 -200.66905 -876.60167 -515.8074 0 929800 -515.81002 -515.81002 -145.0837 -294.25954 -97.83846 -43.15311 -515.81002 0 929900 -515.81044 -515.81044 -9.0547826 -22.933787 -10.142336 5.9117754 -515.81044 0 930000 -515.81046 -515.81046 0.80521303 0.40093555 0.49630451 1.518399 -515.81046 0 930100 -515.81046 -515.81046 1.4695094 2.600366 2.1841963 -0.37603415 -515.81046 0 930200 -515.81047 -515.81047 -0.078144325 -0.091949434 -0.031911996 -0.11057154 -515.81047 0 930210 -515.81047 -515.81047 -0.047235284 -0.028571071 -0.034888259 -0.078246522 -515.81047 0 Loop time of 1.02861 on 1 procs for 435 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.807402011 -515.81046517 -515.81046517 Force two-norm initial, final = 0.787268 7.99015e-05 Force max component initial, final = 0.693255 6.18872e-05 Final line search alpha, max atom move = 1 6.18872e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8074 | 0.8074 | 0.8074 | 0.0 | 78.49 Neigh | 0.089662 | 0.089662 | 0.089662 | 0.0 | 8.72 Comm | 0.028474 | 0.028474 | 0.028474 | 0.0 | 2.77 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.05 Other | | 0.1024 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930210 -515.86834 -515.86834 -211.51713 312.17344 -192.32789 -754.39694 -515.86834 0 930300 -515.8704 -515.8704 10.398944 -99.499186 108.33399 22.362024 -515.8704 0 930400 -515.87045 -515.87045 4.0965083 -3.4011076 10.211467 5.4791654 -515.87045 0 930500 -515.87045 -515.87045 -0.27397452 -0.81216229 -0.32050691 0.31074566 -515.87045 0 930600 -515.87045 -515.87045 0.013432872 0.010285842 0.01435569 0.015657083 -515.87045 0 930700 -515.87045 -515.87045 0.014117564 0.0056914364 0.024147825 0.012513431 -515.87045 0 930716 -515.87045 -515.87045 0.00031870365 0.00063958801 -0.00046612264 0.0007826456 -515.87045 0 Loop time of 0.752528 on 1 procs for 506 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.868343773 -515.870446545 -515.870446545 Force two-norm initial, final = 0.693386 1.3029e-06 Force max component initial, final = 0.596473 6.18876e-07 Final line search alpha, max atom move = 1 6.18876e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56907 | 0.56907 | 0.56907 | 0.0 | 75.62 Neigh | 0.088548 | 0.088548 | 0.088548 | 0.0 | 11.77 Comm | 0.017983 | 0.017983 | 0.017983 | 0.0 | 2.39 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.08 Other | | 0.0762 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 930716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930716 -515.9075 -515.9075 -122.85965 299.16688 -165.14908 -502.59676 -515.9075 0 930800 -515.90827 -515.90827 -3.2367326 -20.515445 22.994593 -12.189346 -515.90827 0 930900 -515.90828 -515.90828 -0.053235736 -0.12612094 0.078138396 -0.11172466 -515.90828 0 931000 -515.90828 -515.90828 -0.007855465 -0.043735291 0.088353538 -0.068184642 -515.90828 0 931100 -515.90828 -515.90828 0.0012153282 0.0025665983 -0.0056191846 0.006698571 -515.90828 0 931165 -515.90828 -515.90828 -1.3472588e-05 6.6577615e-05 -2.7412399e-05 -7.958298e-05 -515.90828 0 Loop time of 0.909424 on 1 procs for 449 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.907501191 -515.908279647 -515.908279647 Force two-norm initial, final = 0.495291 1.96188e-07 Force max component initial, final = 0.397313 6.29176e-08 Final line search alpha, max atom move = 1 6.29176e-08 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78536 | 0.78536 | 0.78536 | 0.0 | 86.36 Neigh | 0.043302 | 0.043302 | 0.043302 | 0.0 | 4.76 Comm | 0.025925 | 0.025925 | 0.025925 | 0.0 | 2.85 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.05 Other | | 0.05426 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 931165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931165 -515.91374 -515.91374 18.569229 259.03275 -114.19059 -89.13447 -515.91374 0 931200 -515.91377 -515.91377 -3.2300725 -11.468965 -7.5885119 9.3672589 -515.91377 0 931300 -515.91377 -515.91377 0.19401564 0.6750382 -0.20761095 0.11461966 -515.91377 0 931400 -515.91377 -515.91377 0.16242115 0.63924951 -0.28497505 0.13298901 -515.91377 0 931500 -515.91377 -515.91377 -0.13933204 0.095433958 -0.26355642 -0.24987365 -515.91377 0 931565 -515.91377 -515.91377 0.0045759377 0.0039206188 0.0053348433 0.0044723511 -515.91377 0 Loop time of 0.583414 on 1 procs for 400 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.913743766 -515.913769094 -515.913769094 Force two-norm initial, final = 0.234721 8.32469e-06 Force max component initial, final = 0.204752 4.21725e-06 Final line search alpha, max atom move = 1 4.21725e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51948 | 0.51948 | 0.51948 | 0.0 | 89.04 Neigh | 0.0047934 | 0.0047934 | 0.0047934 | 0.0 | 0.82 Comm | 0.023574 | 0.023574 | 0.023574 | 0.0 | 4.04 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.07 Other | | 0.03506 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931565 -515.88189 -515.88189 175.98767 165.07578 -81.446329 444.33358 -515.88189 0 931600 -515.88259 -515.88259 -3.0032211 0.75445413 -10.394758 0.63064042 -515.88259 0 931700 -515.88264 -515.88264 -0.87763313 -3.1867337 1.7005026 -1.1466683 -515.88264 0 931800 -515.88264 -515.88264 -0.60380474 -1.2754375 -1.0249497 0.48897301 -515.88264 0 931900 -515.88264 -515.88264 -0.41104269 -0.0048898383 -0.04525476 -1.1829835 -515.88264 0 932000 -515.88264 -515.88264 -0.20450192 -0.13305822 -0.27731557 -0.20313198 -515.88264 0 932100 -515.88264 -515.88264 -0.0026902019 -0.0038949298 -0.0020747922 -0.0021008836 -515.88264 0 932144 -515.88264 -515.88264 -0.00024187802 -0.00023034491 -0.00045889155 -3.6397614e-05 -515.88264 0 Loop time of 0.757905 on 1 procs for 579 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.881891615 -515.882643495 -515.882643495 Force two-norm initial, final = 0.40357 4.10221e-07 Force max component initial, final = 0.351225 3.62791e-07 Final line search alpha, max atom move = 1 3.62791e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64544 | 0.64544 | 0.64544 | 0.0 | 85.16 Neigh | 0.02468 | 0.02468 | 0.02468 | 0.0 | 3.26 Comm | 0.019087 | 0.019087 | 0.019087 | 0.0 | 2.52 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.09 Other | | 0.06787 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 932144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932144 -515.81357 -515.81357 306.67785 45.488499 -76.908001 951.45305 -515.81357 0 932200 -515.81646 -515.81646 -5.6386053 -39.83154 -9.0626004 31.978325 -515.81646 0 932300 -515.81652 -515.81652 -1.7616893 -5.1037352 0.93635266 -1.1176855 -515.81652 0 932400 -515.81652 -515.81652 -1.360085 0.470281 -0.3645334 -4.1860026 -515.81652 0 932500 -515.81652 -515.81652 -0.10134486 0.5208604 0.72533612 -1.5502311 -515.81652 0 932600 -515.81652 -515.81652 0.00069922382 -0.0025417073 0.0029015856 0.0017377931 -515.81652 0 932700 -515.81652 -515.81652 8.4443839e-08 1.0216028e-06 5.3953531e-07 -1.3078065e-06 -515.81652 0 932800 -515.81652 -515.81652 -6.2885059e-08 -2.2618569e-07 3.0764582e-07 -2.7011531e-07 -515.81652 0 932817 -515.81652 -515.81652 -1.1063052e-08 -7.0986607e-09 -1.1460662e-08 -1.4629834e-08 -515.81652 0 Loop time of 0.895602 on 1 procs for 673 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.813571432 -515.816522439 -515.816522439 Force two-norm initial, final = 0.80059 1.73205e-11 Force max component initial, final = 0.752165 1.15643e-11 Final line search alpha, max atom move = 1 1.15643e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7584 | 0.7584 | 0.7584 | 0.0 | 84.68 Neigh | 0.035477 | 0.035477 | 0.035477 | 0.0 | 3.96 Comm | 0.022053 | 0.022053 | 0.022053 | 0.0 | 2.46 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.08 Other | | 0.07881 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 932817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932817 -515.71819 -515.71819 407.0887 -43.278714 -40.767383 1305.3122 -515.71819 0 932900 -515.72384 -515.72384 23.890215 -26.615102 48.508259 49.777488 -515.72384 0 933000 -515.7239 -515.7239 -0.79230313 -0.57283147 -0.65525463 -1.1488233 -515.7239 0 933100 -515.7239 -515.7239 -1.2919577 -1.9081422 -1.9397368 -0.027993946 -515.7239 0 933200 -515.7239 -515.7239 0.053359471 -0.057454938 0.12351864 0.094014714 -515.7239 0 933300 -515.7239 -515.7239 0.22629182 0.12242018 0.28313255 0.27332275 -515.7239 0 933400 -515.7239 -515.7239 0.0089305931 0.0088297543 0.012458337 0.005503688 -515.7239 0 933500 -515.7239 -515.7239 0.013912359 0.036894679 0.0069918849 -0.0021494873 -515.7239 0 933600 -515.7239 -515.7239 7.7821067e-07 -1.8232218e-05 2.5361801e-05 -4.7949511e-06 -515.7239 0 933644 -515.7239 -515.7239 9.0018977e-06 5.1956433e-06 1.311434e-05 8.6957097e-06 -515.7239 0 Loop time of 0.836574 on 1 procs for 827 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 = -515.718185213 -515.723898717 -515.723898717 Force two-norm initial, final = 1.09666 2.36041e-08 Force max component initial, final = 1.03211 1.03726e-08 Final line search alpha, max atom move = 1 1.03726e-08 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70652 | 0.70652 | 0.70652 | 0.0 | 84.45 Neigh | 0.033425 | 0.033425 | 0.033425 | 0.0 | 4.00 Comm | 0.024406 | 0.024406 | 0.024406 | 0.0 | 2.92 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.10 Other | | 0.07122 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 933644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933644 -515.60853 -515.60853 485.44487 -101.04686 7.1099844 1550.2715 -515.60853 0 933700 -515.61615 -515.61615 -17.589124 -52.578363 -3.2296106 3.0406026 -515.61615 0 933800 -515.6164 -515.6164 -0.38252182 -4.0344029 1.0117556 1.8750818 -515.6164 0 933900 -515.6164 -515.6164 5.2357821 8.6246955 5.3477009 1.7349499 -515.6164 0 934000 -515.6164 -515.6164 -0.049021942 -1.6068103 -0.73118031 2.1909248 -515.6164 0 934100 -515.6164 -515.6164 0.013442352 0.017269164 0.0027308072 0.020327084 -515.6164 0 934200 -515.6164 -515.6164 0.00038145867 0.00078941002 0.00052751701 -0.00017255103 -515.6164 0 934300 -515.6164 -515.6164 9.6210092e-06 5.4188314e-05 -7.5345038e-05 5.0019752e-05 -515.6164 0 934400 -515.6164 -515.6164 2.2388968e-07 4.6321341e-07 3.5350155e-08 1.7310547e-07 -515.6164 0 934498 -515.6164 -515.6164 -4.0034339e-08 -6.398092e-08 -2.0724317e-08 -3.539778e-08 -515.6164 0 Loop time of 1.22426 on 1 procs for 854 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.608528228 -515.616401408 -515.616401408 Force two-norm initial, final = 1.3028 6.07943e-11 Force max component initial, final = 1.22616 5.06313e-11 Final line search alpha, max atom move = 1 5.06313e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0385 | 1.0385 | 1.0385 | 0.0 | 84.82 Neigh | 0.041176 | 0.041176 | 0.041176 | 0.0 | 3.36 Comm | 0.029027 | 0.029027 | 0.029027 | 0.0 | 2.37 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.08 Other | | 0.1144 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 934498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934498 -515.49628 -515.49628 534.19338 -120.47363 47.37228 1675.6815 -515.49628 0 934500 -515.49685 -515.49685 101.60555 292.02882 271.77664 -258.98881 -515.49685 0 934600 -515.50518 -515.50518 -15.785759 -27.972227 -17.618934 -1.7661163 -515.50518 0 934700 -515.50523 -515.50523 -4.7443747 -13.930824 1.9525863 -2.2548862 -515.50523 0 934800 -515.50523 -515.50523 -0.027614478 -0.1896422 -0.049580778 0.15637954 -515.50523 0 934900 -515.50523 -515.50523 1.4632495e-07 -2.4736854e-05 -2.3773185e-05 4.8949013e-05 -515.50523 0 935000 -515.50523 -515.50523 -6.391738e-08 -5.0320224e-08 -4.5636105e-08 -9.579581e-08 -515.50523 0 935010 -515.50523 -515.50523 -6.64574e-09 -8.7270877e-09 -5.192886e-09 -6.0172462e-09 -515.50523 0 Loop time of 0.70568 on 1 procs for 512 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.496281661 -515.5052259 -515.5052259 Force two-norm initial, final = 1.40662 1.18936e-11 Force max component initial, final = 1.32584 6.90902e-12 Final line search alpha, max atom move = 1 6.90902e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58812 | 0.58812 | 0.58812 | 0.0 | 83.34 Neigh | 0.041101 | 0.041101 | 0.041101 | 0.0 | 5.82 Comm | 0.019438 | 0.019438 | 0.019438 | 0.0 | 2.75 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.09 Other | | 0.05627 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 935010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935010 -515.39046 -515.39046 556.53775 -101.7445 79.180451 1692.1773 -515.39046 0 935100 -515.39928 -515.39928 15.478947 -20.847167 22.677991 44.606018 -515.39928 0 935200 -515.39931 -515.39931 -0.47908205 1.357772 -3.3908024 0.59578429 -515.39931 0 935300 -515.39931 -515.39931 1.0335561 2.0440132 1.2708602 -0.21420529 -515.39931 0 935400 -515.39932 -515.39932 0.29577391 -2.4031433 0.8092227 2.4812423 -515.39932 0 935500 -515.39932 -515.39932 0.27159186 0.19584595 0.5634555 0.055474133 -515.39932 0 935600 -515.39932 -515.39932 0.24858261 0.16891197 0.55308951 0.023746364 -515.39932 0 935700 -515.39932 -515.39932 0.1010037 0.044971814 0.25135859 0.006680693 -515.39932 0 935800 -515.39932 -515.39932 0.050392593 0.049553632 0.060408283 0.041215863 -515.39932 0 935900 -515.39932 -515.39932 4.1650572e-05 3.5019395e-05 5.2294302e-05 3.7638021e-05 -515.39932 0 935904 -515.39932 -515.39932 8.7442525e-05 7.712656e-05 7.7081069e-05 0.00010811995 -515.39932 0 Loop time of 1.29812 on 1 procs for 894 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.390456885 -515.39931562 -515.39931562 Force two-norm initial, final = 1.41705 1.62186e-07 Force max component initial, final = 1.33944 8.55748e-08 Final line search alpha, max atom move = 1 8.55748e-08 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0611 | 1.0611 | 1.0611 | 0.0 | 81.74 Neigh | 0.046496 | 0.046496 | 0.046496 | 0.0 | 3.58 Comm | 0.043413 | 0.043413 | 0.043413 | 0.0 | 3.34 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.08 Other | | 0.1459 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 935904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935904 -515.43846 -515.43846 -241.9095 -67.41962 48.477275 -706.78615 -515.43846 0 936000 -515.43989 -515.43989 -31.428417 -4.6529672 -18.8769 -70.755383 -515.43989 0 936100 -515.43991 -515.43991 -0.38040719 -0.52170036 -0.36207402 -0.25744721 -515.43991 0 936200 -515.43991 -515.43991 -0.29949713 -0.42224326 0.11648578 -0.59273392 -515.43991 0 936300 -515.43991 -515.43991 -0.19098843 -0.12609745 -0.31487547 -0.13199237 -515.43991 0 936400 -515.43991 -515.43991 -0.0015239806 -0.0022729593 -0.00074591743 -0.001553065 -515.43991 0 936423 -515.43991 -515.43991 0.00010232885 -0.00028958107 0.00016623051 0.00043033711 -515.43991 0 Loop time of 0.835121 on 1 procs for 519 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.438464586 -515.439910819 -515.439910819 Force two-norm initial, final = 0.587423 5.03875e-07 Force max component initial, final = 0.5597 3.40794e-07 Final line search alpha, max atom move = 1 3.40794e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6861 | 0.6861 | 0.6861 | 0.0 | 82.16 Neigh | 0.043117 | 0.043117 | 0.043117 | 0.0 | 5.16 Comm | 0.031886 | 0.031886 | 0.031886 | 0.0 | 3.82 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.07 Other | | 0.07331 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 936423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936423 -515.33698 -515.33698 539.94641 -79.329137 109.43597 1589.7324 -515.33698 0 936500 -515.34443 -515.34443 -15.389822 9.8023326 5.4040926 -61.375893 -515.34443 0 936600 -515.34452 -515.34452 0.98112419 1.4105345 1.6100559 -0.077217913 -515.34452 0 936700 -515.34452 -515.34452 0.3572408 -1.2675626 3.0540976 -0.71481257 -515.34452 0 936800 -515.34452 -515.34452 0.0059742495 0.016889145 -0.0075536104 0.0085872139 -515.34452 0 936900 -515.34452 -515.34452 -6.1721366e-06 -1.2101621e-05 -2.5107237e-05 1.8692448e-05 -515.34452 0 937000 -515.34452 -515.34452 -1.9742838e-06 -2.3168001e-06 -2.4254368e-06 -1.1806145e-06 -515.34452 0 937069 -515.34452 -515.34452 4.9118541e-08 3.7778896e-08 6.2176854e-08 4.7399873e-08 -515.34452 0 Loop time of 0.812125 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 = -515.336981137 -515.344519303 -515.344519303 Force two-norm initial, final = 1.32891 7.0402e-11 Force max component initial, final = 1.25866 4.92468e-11 Final line search alpha, max atom move = 1 4.92468e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6587 | 0.6587 | 0.6587 | 0.0 | 81.11 Neigh | 0.056778 | 0.056778 | 0.056778 | 0.0 | 6.99 Comm | 0.024744 | 0.024744 | 0.024744 | 0.0 | 3.05 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.10 Other | | 0.07097 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937069 -515.25526 -515.25526 361.30742 -207.73312 0.62955252 1291.0258 -515.25526 0 937100 -515.25996 -515.25996 31.884923 28.587368 0.46592327 66.601478 -515.25996 0 937200 -515.26038 -515.26038 3.7423116 8.9173566 -3.799979 6.1095571 -515.26038 0 937300 -515.26038 -515.26038 -0.084854443 -0.010287701 0.067922587 -0.31219822 -515.26038 0 937400 -515.26038 -515.26038 0.054678669 0.10065455 0.035738869 0.027642592 -515.26038 0 937475 -515.26038 -515.26038 -0.0042620658 -0.051060913 0.032127259 0.0061474571 -515.26038 0 Loop time of 0.595387 on 1 procs for 406 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.255260807 -515.260383511 -515.260383511 Force two-norm initial, final = 1.0918 4.87206e-05 Force max component initial, final = 1.02258 4.04598e-05 Final line search alpha, max atom move = 1 4.04598e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49843 | 0.49843 | 0.49843 | 0.0 | 83.72 Neigh | 0.044216 | 0.044216 | 0.044216 | 0.0 | 7.43 Comm | 0.014498 | 0.014498 | 0.014498 | 0.0 | 2.44 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.07 Other | | 0.03769 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 937475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937475 -515.1852 -515.1852 310.40904 -158.67516 -7.5208916 1097.4232 -515.1852 0 937500 -515.18858 -515.18858 12.419555 24.374326 -8.7847618 21.669101 -515.18858 0 937600 -515.18893 -515.18893 -4.1127109 -9.6756351 -3.6024 0.93990232 -515.18893 0 937700 -515.18893 -515.18893 -0.3114756 -0.095169928 -4.5218597 3.6826028 -515.18893 0 937800 -515.18893 -515.18893 1.8578837 0.67978829 3.2734261 1.6204368 -515.18893 0 937900 -515.18893 -515.18893 -0.21314562 -0.097074679 -0.48734464 -0.055017544 -515.18893 0 938000 -515.18893 -515.18893 -0.12069262 0.1988992 -0.36538054 -0.19559652 -515.18893 0 938100 -515.18893 -515.18893 -0.056036484 -0.045530557 -0.086076682 -0.036502213 -515.18893 0 938200 -515.18893 -515.18893 -0.00042004364 0.0046143164 -0.0043768171 -0.0014976302 -515.18893 0 938300 -515.18893 -515.18893 -2.917072e-05 -3.3582011e-05 -7.3280358e-05 1.9350208e-05 -515.18893 0 938400 -515.18893 -515.18893 -1.2094086e-08 -9.6001609e-09 -2.8889362e-08 2.2072663e-09 -515.18893 0 938414 -515.18893 -515.18893 -1.2080754e-07 -1.0332473e-07 -9.0782152e-08 -1.6831575e-07 -515.18893 0 Loop time of 0.960584 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 = -515.185195098 -515.188934967 -515.188934967 Force two-norm initial, final = 0.926404 1.97343e-10 Force max component initial, final = 0.86949 1.33347e-10 Final line search alpha, max atom move = 1 1.33347e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81902 | 0.81902 | 0.81902 | 0.0 | 85.26 Neigh | 0.030624 | 0.030624 | 0.030624 | 0.0 | 3.19 Comm | 0.027164 | 0.027164 | 0.027164 | 0.0 | 2.83 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.11 Other | | 0.08257 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 938414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938414 -515.12912 -515.12912 269.5251 -88.173121 -4.7683497 901.51677 -515.12912 0 938500 -515.13164 -515.13164 7.4777429 4.7557162 4.3664986 13.311014 -515.13164 0 938600 -515.13165 -515.13165 2.9797865 0.99898976 6.5356996 1.4046702 -515.13165 0 938700 -515.13165 -515.13165 -1.8721762 -2.2290576 -1.3501992 -2.037272 -515.13165 0 938800 -515.13165 -515.13165 -0.20730242 0.044746674 -0.64347341 -0.023180509 -515.13165 0 938867 -515.13165 -515.13165 0.0044288648 0.00091468479 0.010498943 0.0018729662 -515.13165 0 Loop time of 0.528797 on 1 procs for 453 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.129124182 -515.131652551 -515.131652551 Force two-norm initial, final = 0.756828 1.02205e-05 Force max component initial, final = 0.714458 8.32245e-06 Final line search alpha, max atom move = 1 8.32245e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43351 | 0.43351 | 0.43351 | 0.0 | 81.98 Neigh | 0.040872 | 0.040872 | 0.040872 | 0.0 | 7.73 Comm | 0.014731 | 0.014731 | 0.014731 | 0.0 | 2.79 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.09 Other | | 0.03913 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 938867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938867 -515.08793 -515.08793 227.59706 -6.4982397 -4.1419533 693.43138 -515.08793 0 938900 -515.08932 -515.08932 -7.1375895 -25.432427 3.2541744 0.76548403 -515.08932 0 939000 -515.08943 -515.08943 -5.1160529 -4.6877295 -4.5010239 -6.1594052 -515.08943 0 939100 -515.08944 -515.08944 -0.18758397 0.36795659 0.042453265 -0.97316176 -515.08944 0 939200 -515.08944 -515.08944 -0.01316798 0.12585956 -0.070274284 -0.095089215 -515.08944 0 939300 -515.08944 -515.08944 0.0057228039 0.021610633 -0.0075629356 0.0031207143 -515.08944 0 939399 -515.08944 -515.08944 0.0012224619 0.0011378025 0.00084635824 0.0016832249 -515.08944 0 Loop time of 0.600218 on 1 procs for 532 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.087928446 -515.08943642 -515.08943642 Force two-norm initial, final = 0.579465 1.78022e-06 Force max component initial, final = 0.549674 1.33425e-06 Final line search alpha, max atom move = 1 1.33425e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51463 | 0.51463 | 0.51463 | 0.0 | 85.74 Neigh | 0.022507 | 0.022507 | 0.022507 | 0.0 | 3.75 Comm | 0.015754 | 0.015754 | 0.015754 | 0.0 | 2.62 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.09 Other | | 0.04667 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 939399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939399 -515.06218 -515.06218 178.78367 65.073844 -4.6384202 475.91559 -515.06218 0 939400 -515.06221 -515.06221 -116.72228 -135.69478 -162.61536 -51.856688 -515.06221 0 939500 -515.06289 -515.06289 -2.6320995 -5.374648 -6.0488132 3.5271627 -515.06289 0 939600 -515.0629 -515.0629 0.19598126 0.4040802 0.17514341 0.0087201684 -515.0629 0 939700 -515.0629 -515.0629 0.33292481 -0.40569688 0.71909757 0.68537373 -515.0629 0 939800 -515.0629 -515.0629 -0.12240416 -0.079592185 -0.21977532 -0.067844969 -515.0629 0 939850 -515.0629 -515.0629 -0.023956463 -0.0016357135 -0.037592533 -0.032641142 -515.0629 0 Loop time of 0.472651 on 1 procs for 451 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 = -515.062180668 -515.062896354 -515.062896354 Force two-norm initial, final = 0.400936 4.59882e-05 Force max component initial, final = 0.377323 2.98096e-05 Final line search alpha, max atom move = 1 2.98096e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39387 | 0.39387 | 0.39387 | 0.0 | 83.33 Neigh | 0.027526 | 0.027526 | 0.027526 | 0.0 | 5.82 Comm | 0.013552 | 0.013552 | 0.013552 | 0.0 | 2.87 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.09 Other | | 0.0372 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 939850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939850 -515.05005 -515.05005 51.96132 -41.425013 -8.67951 205.98848 -515.05005 0 939900 -515.05019 -515.05019 -3.9471864 -9.6877085 -0.56543191 -1.5884187 -515.05019 0 940000 -515.05019 -515.05019 0.64659704 0.18958518 1.3737458 0.37646011 -515.05019 0 940100 -515.05019 -515.05019 -0.036411814 0.78604082 -0.56224488 -0.33303139 -515.05019 0 940200 -515.05019 -515.05019 -0.058416068 0.042553241 0.1465682 -0.36436965 -515.05019 0 940300 -515.05019 -515.05019 0.0010158872 0.00086683414 -0.00010195262 0.0022827802 -515.05019 0 940400 -515.05019 -515.05019 3.8308903e-05 -6.131929e-05 0.00020164339 -2.5397392e-05 -515.05019 0 940500 -515.05019 -515.05019 -4.8293825e-07 -5.2892831e-07 -5.0475251e-07 -4.1513392e-07 -515.05019 0 940561 -515.05019 -515.05019 6.1209702e-09 2.9078144e-09 4.5470653e-09 1.0908031e-08 -515.05019 0 Loop time of 0.798172 on 1 procs for 711 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.050051472 -515.050191415 -515.050191415 Force two-norm initial, final = 0.175677 1.19121e-11 Force max component initial, final = 0.163338 8.64937e-12 Final line search alpha, max atom move = 1 8.64937e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70353 | 0.70353 | 0.70353 | 0.0 | 88.14 Neigh | 0.014677 | 0.014677 | 0.014677 | 0.0 | 1.84 Comm | 0.019367 | 0.019367 | 0.019367 | 0.0 | 2.43 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.09 Other | | 0.05976 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 940561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940561 -515.05013 -515.05013 -3.6313721 9.1321764 -10.902425 -9.1238677 -515.05013 0 940600 -515.05013 -515.05013 0.69381507 0.22345165 1.7942652 0.063728316 -515.05013 0 940700 -515.05013 -515.05013 0.11009251 0.30158671 0.024891344 0.0037994888 -515.05013 0 940747 -515.05013 -515.05013 -0.0071259166 0.020529607 -0.027177297 -0.01473006 -515.05013 0 Loop time of 0.275249 on 1 procs for 186 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.050133096 -515.050133266 -515.050133266 Force two-norm initial, final = 0.0134524 3.31955e-05 Force max component initial, final = 0.00864549 2.15513e-05 Final line search alpha, max atom move = 1 2.15513e-05 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25566 | 0.25566 | 0.25566 | 0.0 | 92.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045812 | 0.0045812 | 0.0045812 | 0.0 | 1.66 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.01 Modify | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.07 Other | | 0.01479 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 940747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940747 -515.06259 -515.06259 -57.689073 59.010988 -12.936871 -219.14134 -515.06259 0 940800 -515.06274 -515.06274 -0.019816376 0.36833507 -1.5930698 1.1652856 -515.06274 0 940900 -515.06274 -515.06274 0.013136223 -0.043441556 0.029262408 0.053587818 -515.06274 0 941000 -515.06274 -515.06274 0.0086412792 0.033733037 -0.02833245 0.020523251 -515.06274 0 941100 -515.06274 -515.06274 1.4657255e-05 -0.00010943755 0.00066263089 -0.00050922158 -515.06274 0 941200 -515.06274 -515.06274 -9.0282717e-10 -1.1808484e-08 1.2143195e-08 -3.0431933e-09 -515.06274 0 941209 -515.06274 -515.06274 6.4379137e-09 2.4919446e-08 2.033808e-08 -2.5943784e-08 -515.06274 0 Loop time of 0.456666 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 = -515.062589106 -515.062743341 -515.062743341 Force two-norm initial, final = 0.188852 4.46697e-11 Force max component initial, final = 0.173776 2.05734e-11 Final line search alpha, max atom move = 1 2.05734e-11 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39629 | 0.39629 | 0.39629 | 0.0 | 86.78 Neigh | 0.0087974 | 0.0087974 | 0.0087974 | 0.0 | 1.93 Comm | 0.012482 | 0.012482 | 0.012482 | 0.0 | 2.73 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.10 Other | | 0.03855 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 21 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 : 941209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941209 -515.0886 -515.0886 -177.12216 -45.05306 -15.807975 -470.50544 -515.0886 0 941300 -515.08932 -515.08932 -2.1070566 -4.7667772 -4.4425728 2.8881803 -515.08932 0 941400 -515.08932 -515.08932 0.088412927 -0.035070937 -0.029020964 0.32933068 -515.08932 0 941500 -515.08932 -515.08932 -0.03220749 -0.068909381 -0.054332162 0.026619074 -515.08932 0 941600 -515.08932 -515.08932 -0.0061657425 0.15525625 -0.080692583 -0.093060896 -515.08932 0 941665 -515.08932 -515.08932 -0.0010261203 -0.0011058747 -0.00097094925 -0.0010015371 -515.08932 0 Loop time of 0.746599 on 1 procs for 456 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.088595535 -515.089324896 -515.089324896 Force two-norm initial, final = 0.394318 1.43343e-06 Force max component initial, final = 0.373084 8.76781e-07 Final line search alpha, max atom move = 1 8.76781e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63794 | 0.63794 | 0.63794 | 0.0 | 85.45 Neigh | 0.02133 | 0.02133 | 0.02133 | 0.0 | 2.86 Comm | 0.013941 | 0.013941 | 0.013941 | 0.0 | 1.87 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.07 Other | | 0.07282 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941665 -515.13019 -515.13019 -220.44545 17.52552 -14.881953 -663.97992 -515.13019 0 941700 -515.13161 -515.13161 1.1212508 23.245705 7.0458477 -26.9278 -515.13161 0 941800 -515.13168 -515.13168 -0.44394891 -14.599612 -9.76112 23.028886 -515.13168 0 941900 -515.13168 -515.13168 0.045478945 -0.53362098 0.46757873 0.20247909 -515.13168 0 942000 -515.13168 -515.13168 -0.10393311 -0.14339008 -0.20065788 0.032248634 -515.13168 0 942062 -515.13168 -515.13168 0.00036297007 -0.002744398 0.0012413718 0.0025919364 -515.13168 0 Loop time of 0.582766 on 1 procs for 397 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.130189867 -515.131679599 -515.131679599 Force two-norm initial, final = 0.554791 3.46553e-06 Force max component initial, final = 0.526421 2.17539e-06 Final line search alpha, max atom move = 1 2.17539e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45695 | 0.45695 | 0.45695 | 0.0 | 78.41 Neigh | 0.059053 | 0.059053 | 0.059053 | 0.0 | 10.13 Comm | 0.01509 | 0.01509 | 0.01509 | 0.0 | 2.59 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.01 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.08 Other | | 0.05114 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 942062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942062 -515.18677 -515.18677 -251.88144 95.488146 -12.38119 -838.75128 -515.18677 0 942100 -515.18901 -515.18901 -108.91948 -188.96293 -112.96439 -24.831125 -515.18901 0 942200 -515.18921 -515.18921 2.2801806 -4.6487355 3.8685571 7.6207203 -515.18921 0 942300 -515.18921 -515.18921 0.094311448 -0.59500677 0.76851274 0.10942838 -515.18921 0 942326 -515.18921 -515.18921 0.02259499 0.13960114 0.0096487585 -0.081464933 -515.18921 0 Loop time of 0.281847 on 1 procs for 264 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 = -515.186768852 -515.18920826 -515.18920826 Force two-norm initial, final = 0.705264 0.000159755 Force max component initial, final = 0.664856 0.000110628 Final line search alpha, max atom move = 1 0.000110628 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22443 | 0.22443 | 0.22443 | 0.0 | 79.63 Neigh | 0.025732 | 0.025732 | 0.025732 | 0.0 | 9.13 Comm | 0.0093665 | 0.0093665 | 0.0093665 | 0.0 | 3.32 Output | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.02 Modify | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.09 Other | | 0.02201 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 942326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942326 -515.25748 -515.25748 -280.40052 162.31013 -7.7089265 -995.80277 -515.25748 0 942400 -515.26096 -515.26096 -6.269996 15.398451 -35.168248 0.9598088 -515.26096 0 942500 -515.26102 -515.26102 -0.15383656 1.0087253 -1.4943558 0.02412084 -515.26102 0 942600 -515.26102 -515.26102 1.0838706 0.48398104 0.13332421 2.6343064 -515.26102 0 942700 -515.26102 -515.26102 0.30566377 1.1967753 0.20412272 -0.48390669 -515.26102 0 942800 -515.26102 -515.26102 0.0029921222 0.0049757636 0.0043298124 -0.00032920934 -515.26102 0 942900 -515.26102 -515.26102 0.00051582049 0.00091261065 0.0001329703 0.00050188052 -515.26102 0 943000 -515.26102 -515.26102 4.609806e-05 5.6644781e-05 1.8065289e-05 6.3584109e-05 -515.26102 0 943100 -515.26102 -515.26102 -4.6792495e-08 -5.3560832e-07 5.26261e-07 -1.3103017e-07 -515.26102 0 943200 -515.26102 -515.26102 1.4528341e-08 1.4753711e-08 1.3485512e-08 1.5345801e-08 -515.26102 0 943213 -515.26102 -515.26102 1.8485933e-08 1.7973632e-09 4.1826806e-08 1.183363e-08 -515.26102 0 Loop time of 0.937545 on 1 procs for 887 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.257483666 -515.261018433 -515.261018433 Force two-norm initial, final = 0.843127 3.69899e-11 Force max component initial, final = 0.789166 3.3139e-11 Final line search alpha, max atom move = 1 3.3139e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79464 | 0.79464 | 0.79464 | 0.0 | 84.76 Neigh | 0.03435 | 0.03435 | 0.03435 | 0.0 | 3.66 Comm | 0.02701 | 0.02701 | 0.02701 | 0.0 | 2.88 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.10 Other | | 0.0804 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943213 -515.34089 -515.34089 -322.85252 198.04461 -28.34754 -1138.2546 -515.34089 0 943300 -515.34556 -515.34556 -3.7846887 -24.01162 27.133825 -14.476271 -515.34556 0 943400 -515.34562 -515.34562 2.0225564 1.6298397 -0.76518459 5.2030142 -515.34562 0 943500 -515.34562 -515.34562 1.789434 -0.32534194 1.2072304 4.4864136 -515.34562 0 943600 -515.34562 -515.34562 -0.13591978 -0.19181782 0.15115642 -0.36709793 -515.34562 0 943700 -515.34562 -515.34562 -0.010216624 -0.010683342 -0.0039977944 -0.015968737 -515.34562 0 943778 -515.34562 -515.34562 -0.00085516302 -0.00025521484 -0.0014575237 -0.00085275051 -515.34562 0 Loop time of 0.867171 on 1 procs for 565 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.340894308 -515.345620379 -515.345620379 Force two-norm initial, final = 0.966593 1.41712e-06 Force max component initial, final = 0.901823 1.15446e-06 Final line search alpha, max atom move = 1 1.15446e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72569 | 0.72569 | 0.72569 | 0.0 | 83.68 Neigh | 0.052098 | 0.052098 | 0.052098 | 0.0 | 6.01 Comm | 0.020005 | 0.020005 | 0.020005 | 0.0 | 2.31 Output | 0.015749 | 0.015749 | 0.015749 | 0.0 | 1.82 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.08 Other | | 0.05293 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 111 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 : 943778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943778 -515.43504 -515.43504 -442.69909 81.402569 -106.8678 -1302.632 -515.43504 0 943800 -515.44068 -515.44068 -95.921794 -195.91932 -70.752779 -21.093285 -515.44068 0 943900 -515.44131 -515.44131 0.93801253 1.6828851 28.021589 -26.890437 -515.44131 0 944000 -515.44133 -515.44133 4.4345161 5.7687791 2.4728739 5.0618953 -515.44133 0 944100 -515.44133 -515.44133 2.1968113 2.2632773 1.3411687 2.9859879 -515.44133 0 944200 -515.44133 -515.44133 0.73082435 -0.60056822 2.7331461 0.059895193 -515.44133 0 944300 -515.44133 -515.44133 0.016504867 0.020365468 0.0096771305 0.019472002 -515.44133 0 944400 -515.44133 -515.44133 0.0021757483 0.0034659765 0.0027321776 0.00032909079 -515.44133 0 944444 -515.44133 -515.44133 0.020751919 -0.0019871171 0.041143684 0.023099188 -515.44133 0 Loop time of 0.718551 on 1 procs for 666 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.435043422 -515.441332987 -515.441332987 Force two-norm initial, final = 1.09695 3.76669e-05 Force max component initial, final = 1.03176 3.25771e-05 Final line search alpha, max atom move = 1 3.25771e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59165 | 0.59165 | 0.59165 | 0.0 | 82.34 Neigh | 0.051322 | 0.051322 | 0.051322 | 0.0 | 7.14 Comm | 0.020263 | 0.020263 | 0.020263 | 0.0 | 2.82 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.09 Other | | 0.05457 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 114 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944444 -515.53826 -515.53826 -498.03589 81.156871 -95.706156 -1479.5584 -515.53826 0 944500 -515.54559 -515.54559 -68.04995 -73.23278 -141.80398 10.886909 -515.54559 0 944600 -515.54584 -515.54584 -11.001563 -5.3084337 -13.987658 -13.708596 -515.54584 0 944700 -515.54584 -515.54584 -1.4570506 -1.3735924 -0.74281849 -2.2547409 -515.54584 0 944800 -515.54584 -515.54584 -0.04070563 -1.4714644 0.56482515 0.78452237 -515.54584 0 944900 -515.54584 -515.54584 -0.018752559 -0.040583571 0.056690628 -0.072364734 -515.54584 0 944959 -515.54584 -515.54584 0.0019711875 -0.0043032822 0.0089727566 0.0012440881 -515.54584 0 Loop time of 0.564673 on 1 procs for 515 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 = -515.538263198 -515.545844953 -515.545844953 Force two-norm initial, final = 1.23664 9.28589e-06 Force max component initial, final = 1.17146 7.10154e-06 Final line search alpha, max atom move = 1 7.10154e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45671 | 0.45671 | 0.45671 | 0.0 | 80.88 Neigh | 0.04461 | 0.04461 | 0.04461 | 0.0 | 7.90 Comm | 0.017211 | 0.017211 | 0.017211 | 0.0 | 3.05 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.09 Other | | 0.04555 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944959 -515.64675 -515.64675 -560.38075 51.373589 -74.677553 -1657.8383 -515.64675 0 945000 -515.65461 -515.65461 -37.536328 -42.951655 -54.657169 -15.000161 -515.65461 0 945100 -515.65515 -515.65515 6.708532 -0.45491921 13.282322 7.2981936 -515.65515 0 945200 -515.65518 -515.65518 2.2974659 1.8999976 5.7234695 -0.73106933 -515.65518 0 945300 -515.65519 -515.65519 -2.2726686 -0.64883128 -2.6909391 -3.4782354 -515.65519 0 945370 -515.65519 -515.65519 0.016666214 0.0091753621 -0.023392055 0.064215335 -515.65519 0 Loop time of 0.452432 on 1 procs for 411 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 = -515.646753249 -515.655186345 -515.655186345 Force two-norm initial, final = 1.37259 5.48119e-05 Force max component initial, final = 1.31207 5.08289e-05 Final line search alpha, max atom move = 1 5.08289e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34722 | 0.34722 | 0.34722 | 0.0 | 76.75 Neigh | 0.057234 | 0.057234 | 0.057234 | 0.0 | 12.65 Comm | 0.01426 | 0.01426 | 0.01426 | 0.0 | 3.15 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.08 Other | | 0.03326 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 124 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945370 -515.75213 -515.75213 -509.05699 42.606485 -40.193447 -1529.584 -515.75213 0 945400 -515.75865 -515.75865 41.001251 44.754395 44.705483 33.543874 -515.75865 0 945500 -515.75925 -515.75925 -0.9983437 -1.8084269 2.0360398 -3.222644 -515.75925 0 945600 -515.75925 -515.75925 1.2081968 0.48562761 -2.8938693 6.032832 -515.75925 0 945700 -515.75925 -515.75925 0.27080142 0.40659548 0.038164844 0.36764394 -515.75925 0 945800 -515.75925 -515.75925 -1.2031974e-05 7.5470423e-05 -0.0001055408 -6.0255442e-06 -515.75925 0 945900 -515.75925 -515.75925 -1.0452129e-07 1.1170987e-08 -2.0613342e-07 -1.1860145e-07 -515.75925 0 945996 -515.75925 -515.75925 3.1913045e-08 -2.1526304e-08 3.8154388e-08 7.9111052e-08 -515.75925 0 Loop time of 0.653922 on 1 procs for 626 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 = -515.752132152 -515.759254025 -515.759254025 Force two-norm initial, final = 1.26613 7.28751e-11 Force max component initial, final = 1.21005 6.25938e-11 Final line search alpha, max atom move = 1 6.25938e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5471 | 0.5471 | 0.5471 | 0.0 | 83.66 Neigh | 0.03372 | 0.03372 | 0.03372 | 0.0 | 5.16 Comm | 0.018861 | 0.018861 | 0.018861 | 0.0 | 2.88 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.10 Other | | 0.05349 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 945996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945996 -515.84098 -515.84098 -408.33773 7.8120124 8.036772 -1240.862 -515.84098 0 946000 -515.84386 -515.84386 -681.23071 -572.28984 -390.14916 -1081.2531 -515.84386 0 946100 -515.84563 -515.84563 -2.9773617 -12.183042 -5.179298 8.4302549 -515.84563 0 946200 -515.84565 -515.84565 1.2510948 -5.812121 5.3989148 4.1664906 -515.84565 0 946300 -515.84565 -515.84565 0.81876013 1.0151867 1.5753379 -0.13424415 -515.84565 0 946400 -515.84565 -515.84565 -0.005836721 -0.036306735 0.0045982826 0.014198289 -515.84565 0 946500 -515.84565 -515.84565 0.00095890831 0.00091553757 0.00095345242 0.0010077349 -515.84565 0 946544 -515.84565 -515.84565 2.425563e-06 3.4641558e-05 -1.1443696e-05 -1.5921173e-05 -515.84565 0 Loop time of 0.55225 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 = -515.840981183 -515.845651647 -515.845651647 Force two-norm initial, final = 1.02754 8.40023e-08 Force max component initial, final = 0.981287 2.73839e-08 Final line search alpha, max atom move = 1 2.73839e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45572 | 0.45572 | 0.45572 | 0.0 | 82.52 Neigh | 0.034613 | 0.034613 | 0.034613 | 0.0 | 6.27 Comm | 0.016193 | 0.016193 | 0.016193 | 0.0 | 2.93 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.09 Other | | 0.04513 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946544 -515.90041 -515.90041 -269.76118 -55.861048 68.654816 -822.0773 -515.90041 0 946600 -515.90231 -515.90231 9.886729 -162.13808 75.88293 115.91534 -515.90231 0 946700 -515.90241 -515.90241 5.8130195 -0.69920987 5.3821787 12.75609 -515.90241 0 946800 -515.90241 -515.90241 1.1349371 -2.1133244 0.55664633 4.9614894 -515.90241 0 946900 -515.90241 -515.90241 0.26494736 0.63360885 -0.43413822 0.59537144 -515.90241 0 947000 -515.90241 -515.90241 -0.0073068845 -0.0042702115 -0.011070201 -0.0065802409 -515.90241 0 947088 -515.90241 -515.90241 3.7780222e-05 2.3087897e-05 5.1406484e-05 3.8846285e-05 -515.90241 0 Loop time of 0.606167 on 1 procs for 544 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.900413172 -515.90241396 -515.90241396 Force two-norm initial, final = 0.684194 9.41303e-08 Force max component initial, final = 0.649927 4.06328e-08 Final line search alpha, max atom move = 1 4.06328e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48717 | 0.48717 | 0.48717 | 0.0 | 80.37 Neigh | 0.054299 | 0.054299 | 0.054299 | 0.0 | 8.96 Comm | 0.017252 | 0.017252 | 0.017252 | 0.0 | 2.85 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.09 Other | | 0.04681 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 947088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947088 -515.92121 -515.92121 -102.74723 -134.94336 135.74293 -309.04126 -515.92121 0 947100 -515.92141 -515.92141 16.56491 30.543625 10.128235 9.0228684 -515.92141 0 947200 -515.92146 -515.92146 -5.1372794 -8.8121761 -8.7151498 2.1154878 -515.92146 0 947300 -515.92146 -515.92146 -0.27003356 0.24452097 -1.1164386 0.061816985 -515.92146 0 947400 -515.92146 -515.92146 -0.54860071 -0.74833206 -0.37264932 -0.52482074 -515.92146 0 947500 -515.92146 -515.92146 0.034199399 0.32591384 -0.48691734 0.26360169 -515.92146 0 947600 -515.92146 -515.92146 -0.025794974 -0.02993934 -0.025723452 -0.021722129 -515.92146 0 947700 -515.92146 -515.92146 -5.3574966e-05 0.0049926473 0.0013344817 -0.0064878539 -515.92146 0 947726 -515.92146 -515.92146 0.00072266194 0.00088793833 0.0014675182 -0.00018747075 -515.92146 0 Loop time of 0.652329 on 1 procs for 638 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 = -515.921205594 -515.921464909 -515.921464909 Force two-norm initial, final = 0.296049 1.57301e-06 Force max component initial, final = 0.244282 1.15985e-06 Final line search alpha, max atom move = 1 1.15985e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55951 | 0.55951 | 0.55951 | 0.0 | 85.77 Neigh | 0.018778 | 0.018778 | 0.018778 | 0.0 | 2.88 Comm | 0.018076 | 0.018076 | 0.018076 | 0.0 | 2.77 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.10 Other | | 0.05518 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 947726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947726 -515.90214 -515.90214 13.542917 -280.07689 127.7571 192.94854 -515.90214 0 947800 -515.9023 -515.9023 -0.082552085 0.14701226 0.97110098 -1.3657695 -515.9023 0 947900 -515.9023 -515.9023 0.0031650526 -0.40660165 0.34624698 0.069849826 -515.9023 0 948000 -515.9023 -515.9023 6.606859e-05 0.0084815536 -0.0090375601 0.00075421228 -515.9023 0 948075 -515.9023 -515.9023 -0.00072104312 -0.00082977991 -0.00066185936 -0.00067149009 -515.9023 0 Loop time of 0.347832 on 1 procs for 349 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.902144141 -515.902304483 -515.902304483 Force two-norm initial, final = 0.293079 1.04429e-06 Force max component initial, final = 0.221373 6.55961e-07 Final line search alpha, max atom move = 1 6.55961e-07 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30286 | 0.30286 | 0.30286 | 0.0 | 87.07 Neigh | 0.0081434 | 0.0081434 | 0.0081434 | 0.0 | 2.34 Comm | 0.0091472 | 0.0091472 | 0.0091472 | 0.0 | 2.63 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.01 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.10 Other | | 0.02729 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948075 -515.84998 -515.84998 163.0729 -321.29063 146.88593 663.6234 -515.84998 0 948100 -515.85128 -515.85128 -14.367602 -15.247223 -26.487274 -1.3683095 -515.85128 0 948200 -515.85139 -515.85139 0.19232928 0.071766926 0.20406104 0.30115987 -515.85139 0 948300 -515.85139 -515.85139 0.72974509 1.101645 0.69260813 0.39498213 -515.85139 0 948400 -515.85139 -515.85139 0.070855688 -0.39641508 0.23220556 0.37677659 -515.85139 0 948500 -515.85139 -515.85139 -0.026021759 -0.1495637 0.012237352 0.059261075 -515.85139 0 948600 -515.85139 -515.85139 -0.00057083794 -0.00079268617 -0.002115345 0.0011955173 -515.85139 0 948619 -515.85139 -515.85139 0.011465896 0.0035853361 0.017941461 0.012870892 -515.85139 0 Loop time of 0.53612 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 = -515.849981761 -515.851387625 -515.851387625 Force two-norm initial, final = 0.620905 1.77125e-05 Force max component initial, final = 0.524537 1.41815e-05 Final line search alpha, max atom move = 1 1.41815e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45774 | 0.45774 | 0.45774 | 0.0 | 85.38 Neigh | 0.018649 | 0.018649 | 0.018649 | 0.0 | 3.48 Comm | 0.014839 | 0.014839 | 0.014839 | 0.0 | 2.77 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.09 Other | | 0.04429 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 948619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948619 -515.77566 -515.77566 294.16668 -325.78338 186.34205 1021.9414 -515.77566 0 948700 -515.77876 -515.77876 -30.632157 -15.288731 -8.5609641 -68.046775 -515.77876 0 948800 -515.77878 -515.77878 -0.39412554 -0.029979726 0.24796121 -1.4003581 -515.77878 0 948900 -515.77879 -515.77879 -0.073823125 -0.044955772 -0.14900765 -0.027505957 -515.77879 0 949000 -515.77879 -515.77879 0.00019742668 0.00019768386 9.3612916e-05 0.00030098325 -515.77879 0 949100 -515.77879 -515.77879 1.0228828e-05 -1.3619685e-06 -4.8097533e-06 3.6858206e-05 -515.77879 0 949124 -515.77879 -515.77879 -2.854784e-09 -1.4485087e-08 1.7220531e-08 -1.1299796e-08 -515.77879 0 Loop time of 0.505713 on 1 procs for 505 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.775661615 -515.778785207 -515.778785207 Force two-norm initial, final = 0.902093 4.17441e-10 Force max component initial, final = 0.807844 7.12028e-11 Final line search alpha, max atom move = 1 7.12028e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41954 | 0.41954 | 0.41954 | 0.0 | 82.96 Neigh | 0.030709 | 0.030709 | 0.030709 | 0.0 | 6.07 Comm | 0.014573 | 0.014573 | 0.014573 | 0.0 | 2.88 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.09 Other | | 0.04031 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 71 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949124 -515.69147 -515.69147 380.1094 -294.44165 203.32504 1231.4448 -515.69147 0 949200 -515.69577 -515.69577 -11.740748 -7.352901 -23.179308 -4.6900356 -515.69577 0 949300 -515.69583 -515.69583 -0.37475794 -0.51030029 0.28770311 -0.90167663 -515.69583 0 949400 -515.69583 -515.69583 -0.17665297 -0.10641037 -0.32189965 -0.10164888 -515.69583 0 949500 -515.69583 -515.69583 0.0025428706 0.0014162358 0.0038318014 0.0023805746 -515.69583 0 949600 -515.69583 -515.69583 1.8543645e-05 9.8414928e-06 2.1275984e-05 2.4513457e-05 -515.69583 0 949700 -515.69583 -515.69583 3.4288841e-08 -2.2911362e-07 5.6831881e-07 -2.3633866e-07 -515.69583 0 949713 -515.69583 -515.69583 -3.8411624e-08 -6.6750883e-08 -2.3486266e-08 -2.4997724e-08 -515.69583 0 Loop time of 0.789367 on 1 procs for 589 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.69146829 -515.695828245 -515.695828245 Force two-norm initial, final = 1.06319 2.89659e-10 Force max component initial, final = 0.973646 6.38637e-11 Final line search alpha, max atom move = 1 6.38637e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69909 | 0.69909 | 0.69909 | 0.0 | 88.56 Neigh | 0.025313 | 0.025313 | 0.025313 | 0.0 | 3.21 Comm | 0.016615 | 0.016615 | 0.016615 | 0.0 | 2.10 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.08 Other | | 0.04764 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949713 -515.60786 -515.60786 425.7034 -228.93087 202.88336 1303.1577 -515.60786 0 949800 -515.61259 -515.61259 7.6075838 -16.25559 11.555511 27.522831 -515.61259 0 949900 -515.61261 -515.61261 -2.3287712 -3.2244663 0.34540197 -4.1072494 -515.61261 0 950000 -515.61261 -515.61261 -0.22987644 0.1109473 -0.22635181 -0.57422481 -515.61261 0 950100 -515.61261 -515.61261 0.13222751 0.64296437 0.60768575 -0.85396759 -515.61261 0 950200 -515.61261 -515.61261 -0.0010602206 -0.00066589718 -0.0014295636 -0.0010852011 -515.61261 0 950300 -515.61261 -515.61261 -0.000200252 -0.00082355426 0.0014988792 -0.0012760809 -515.61261 0 950330 -515.61261 -515.61261 -0.00071427638 7.3029766e-05 -5.4556949e-05 -0.002161302 -515.61261 0 Loop time of 0.625509 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.607860324 -515.612608376 -515.612608376 Force two-norm initial, final = 1.10948 1.7431e-06 Force max component initial, final = 1.03061 1.70911e-06 Final line search alpha, max atom move = 1 1.70911e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53083 | 0.53083 | 0.53083 | 0.0 | 84.86 Neigh | 0.025028 | 0.025028 | 0.025028 | 0.0 | 4.00 Comm | 0.017605 | 0.017605 | 0.017605 | 0.0 | 2.81 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.10 Other | | 0.05131 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950330 -515.53256 -515.53256 442.0192 -133.06982 191.61653 1267.5109 -515.53256 0 950400 -515.53689 -515.53689 -30.007799 -12.264814 -1.7078212 -76.050762 -515.53689 0 950500 -515.53695 -515.53695 -3.5319776 -8.7306963 -1.1954183 -0.66981824 -515.53695 0 950600 -515.53696 -515.53696 1.548297 -1.094546 2.4816151 3.2578217 -515.53696 0 950700 -515.53696 -515.53696 0.56907764 0.63863391 0.63334126 0.43525776 -515.53696 0 950800 -515.53696 -515.53696 -0.011446913 -0.067267255 -0.040548965 0.07347548 -515.53696 0 950833 -515.53696 -515.53696 0.00051000685 0.0053095367 -0.0060786533 0.0022991371 -515.53696 0 Loop time of 0.539626 on 1 procs for 503 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 = -515.532558328 -515.536957829 -515.536957829 Force two-norm initial, final = 1.06735 7.46798e-06 Force max component initial, final = 1.00271 4.81009e-06 Final line search alpha, max atom move = 1 4.81009e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43669 | 0.43669 | 0.43669 | 0.0 | 80.92 Neigh | 0.043243 | 0.043243 | 0.043243 | 0.0 | 8.01 Comm | 0.016388 | 0.016388 | 0.016388 | 0.0 | 3.04 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.09 Other | | 0.04273 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 95 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950833 -515.47015 -515.47015 378.85439 -135.18208 151.2876 1120.4576 -515.47015 0 950900 -515.47344 -515.47344 -45.755801 -36.942151 -46.050206 -54.275047 -515.47344 0 951000 -515.4735 -515.4735 -2.2081866 -7.2595758 0.97640986 -0.34139391 -515.4735 0 951100 -515.4735 -515.4735 0.10979473 0.33791342 0.28269209 -0.29122132 -515.4735 0 951200 -515.4735 -515.4735 -0.41670301 0.28093673 -0.89502258 -0.63602318 -515.4735 0 951300 -515.4735 -515.4735 -0.17949346 -0.34339964 -0.061570178 -0.13351055 -515.4735 0 951400 -515.4735 -515.4735 -0.10367845 -0.086740011 -0.18699503 -0.037300305 -515.4735 0 951500 -515.4735 -515.4735 -0.021341698 -0.03637035 -0.020213905 -0.0074408387 -515.4735 0 951600 -515.4735 -515.4735 -1.7956818e-05 0.0039398407 -0.0026982568 -0.0012954544 -515.4735 0 951700 -515.4735 -515.4735 -5.0335751e-08 -9.5659097e-07 -6.3605317e-07 1.4416369e-06 -515.4735 0 951743 -515.4735 -515.4735 -5.3752485e-09 5.7317619e-09 2.6633833e-08 -4.849134e-08 -515.4735 0 Loop time of 1.08692 on 1 procs for 910 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.470151159 -515.473504218 -515.473504218 Force two-norm initial, final = 0.940957 4.95195e-11 Force max component initial, final = 0.886648 3.83702e-11 Final line search alpha, max atom move = 1 3.83702e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91705 | 0.91705 | 0.91705 | 0.0 | 84.37 Neigh | 0.031734 | 0.031734 | 0.031734 | 0.0 | 2.92 Comm | 0.025282 | 0.025282 | 0.025282 | 0.0 | 2.33 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.08 Other | | 0.1119 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951743 -515.42094 -515.42094 324.27924 -87.99343 117.50174 943.32942 -515.42094 0 951800 -515.4232 -515.4232 15.189475 -25.356512 55.807853 15.117083 -515.4232 0 951900 -515.42325 -515.42325 1.6235977 0.67839517 3.8377176 0.35468045 -515.42325 0 952000 -515.42325 -515.42325 0.28382357 0.42000508 -0.21659576 0.64806139 -515.42325 0 952100 -515.42325 -515.42325 -2.3852463 -3.9744377 -1.672441 -1.5088603 -515.42325 0 952200 -515.42325 -515.42325 0.53649263 1.0999562 0.32221561 0.18730609 -515.42325 0 952272 -515.42325 -515.42325 0.04448809 0.032807498 0.13304583 -0.032389058 -515.42325 0 Loop time of 0.539299 on 1 procs for 529 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.420935876 -515.423247883 -515.423247883 Force two-norm initial, final = 0.7869 0.000112395 Force max component initial, final = 0.746682 0.000105336 Final line search alpha, max atom move = 1 0.000105336 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45471 | 0.45471 | 0.45471 | 0.0 | 84.32 Neigh | 0.024433 | 0.024433 | 0.024433 | 0.0 | 4.53 Comm | 0.015377 | 0.015377 | 0.015377 | 0.0 | 2.85 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.10 Other | | 0.04416 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 59 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952272 -515.38672 -515.38672 285.05817 16.230618 90.827904 748.11598 -515.38672 0 952300 -515.388 -515.388 -1.275362 5.8047482 -11.441255 1.8104212 -515.388 0 952400 -515.38814 -515.38814 -0.7360552 -0.68846643 -0.2514211 -1.2682781 -515.38814 0 952500 -515.38814 -515.38814 0.037389369 0.21881839 0.04392133 -0.15057161 -515.38814 0 952600 -515.38814 -515.38814 0.0098634157 0.0076137478 0.015765508 0.0062109906 -515.38814 0 952647 -515.38814 -515.38814 -0.0003928967 0.0052102426 -0.0004151654 -0.0059737673 -515.38814 0 Loop time of 0.551626 on 1 procs for 375 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.386715659 -515.388142471 -515.388142471 Force two-norm initial, final = 0.619363 6.92392e-06 Force max component initial, final = 0.592303 4.72953e-06 Final line search alpha, max atom move = 1 4.72953e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45613 | 0.45613 | 0.45613 | 0.0 | 82.69 Neigh | 0.021854 | 0.021854 | 0.021854 | 0.0 | 3.96 Comm | 0.027139 | 0.027139 | 0.027139 | 0.0 | 4.92 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.06 Other | | 0.04606 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 952647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952647 -515.36821 -515.36821 168.91419 3.6911006 50.724505 452.32696 -515.36821 0 952700 -515.3687 -515.3687 9.4980056 33.094266 11.402365 -16.002614 -515.3687 0 952800 -515.36872 -515.36872 -0.21179947 0.19503033 -0.47839738 -0.35203136 -515.36872 0 952900 -515.36872 -515.36872 0.46642513 0.66289933 -0.081886571 0.81826263 -515.36872 0 953000 -515.36872 -515.36872 0.10843203 0.23937832 0.45979541 -0.37387765 -515.36872 0 953100 -515.36872 -515.36872 0.0006943931 0.0023005787 -0.0011262056 0.00090880617 -515.36872 0 953158 -515.36872 -515.36872 0.00019205097 0.00028987436 0.00014364751 0.00014263103 -515.36872 0 Loop time of 0.602771 on 1 procs for 511 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.368212001 -515.368720612 -515.368720612 Force two-norm initial, final = 0.373448 5.13369e-07 Force max component initial, final = 0.358195 2.29579e-07 Final line search alpha, max atom move = 1 2.29579e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49957 | 0.49957 | 0.49957 | 0.0 | 82.88 Neigh | 0.019643 | 0.019643 | 0.019643 | 0.0 | 3.26 Comm | 0.030736 | 0.030736 | 0.030736 | 0.0 | 5.10 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.09 Other | | 0.05221 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953158 -515.36218 -515.36218 20.795144 -21.869941 -1.1723278 85.4277 -515.36218 0 953200 -515.36221 -515.36221 1.2812884 3.6047349 3.8373111 -3.5981808 -515.36221 0 953300 -515.36221 -515.36221 0.054932505 -0.49810117 0.28188476 0.38101393 -515.36221 0 953400 -515.36221 -515.36221 -0.079915159 0.036489193 -0.066614465 -0.20962021 -515.36221 0 953499 -515.36221 -515.36221 -0.0082730032 -0.0088217468 -0.0054623486 -0.010534914 -515.36221 0 Loop time of 0.4566 on 1 procs for 341 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.362179464 -515.36220818 -515.36220818 Force two-norm initial, final = 0.0745214 1.18435e-05 Force max component initial, final = 0.0676581 8.34351e-06 Final line search alpha, max atom move = 1 8.34351e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39588 | 0.39588 | 0.39588 | 0.0 | 86.70 Neigh | 0.021004 | 0.021004 | 0.021004 | 0.0 | 4.60 Comm | 0.0094922 | 0.0094922 | 0.0094922 | 0.0 | 2.08 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.08 Other | | 0.02979 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 953499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953499 -515.36838 -515.36838 -35.669705 39.177972 -24.687393 -121.49969 -515.36838 0 953500 -515.36838 -515.36838 27.539811 44.199604 24.044231 14.375599 -515.36838 0 953600 -515.36842 -515.36842 -0.85924581 -1.1402795 -0.94544401 -0.49201395 -515.36842 0 953700 -515.36842 -515.36842 -0.39553755 -0.12695743 -0.63644323 -0.423212 -515.36842 0 953800 -515.36842 -515.36842 0.11821499 0.061134417 0.16341961 0.13009094 -515.36842 0 953900 -515.36842 -515.36842 0.0010833384 0.0017867095 0.00045059604 0.0010127098 -515.36842 0 953933 -515.36842 -515.36842 -1.6026059e-05 0.00026580609 -0.00029150115 -2.2383114e-05 -515.36842 0 Loop time of 0.454294 on 1 procs for 434 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 = -515.368376316 -515.368421153 -515.368421153 Force two-norm initial, final = 0.107269 3.42329e-07 Force max component initial, final = 0.0962288 2.30866e-07 Final line search alpha, max atom move = 1 2.30866e-07 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38905 | 0.38905 | 0.38905 | 0.0 | 85.64 Neigh | 0.012872 | 0.012872 | 0.012872 | 0.0 | 2.83 Comm | 0.012725 | 0.012725 | 0.012725 | 0.0 | 2.80 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.10 Other | | 0.03913 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953933 -515.38719 -515.38719 -124.44758 19.934732 -49.933529 -343.34395 -515.38719 0 954000 -515.38757 -515.38757 -1.9138002 -0.61053253 -4.5425427 -0.58832541 -515.38757 0 954100 -515.38758 -515.38758 1.8731141 -0.90789709 2.9533463 3.573893 -515.38758 0 954200 -515.38758 -515.38758 -0.3411038 0.18514503 -0.48477681 -0.72367962 -515.38758 0 954239 -515.38758 -515.38758 0.18051238 0.069732361 0.14759147 0.32421331 -515.38758 0 Loop time of 0.344758 on 1 procs for 306 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.38718684 -515.387576831 -515.387576831 Force two-norm initial, final = 0.28958 0.000294656 Force max component initial, final = 0.271923 0.000256774 Final line search alpha, max atom move = 1 0.000256774 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27806 | 0.27806 | 0.27806 | 0.0 | 80.65 Neigh | 0.026798 | 0.026798 | 0.026798 | 0.0 | 7.77 Comm | 0.010785 | 0.010785 | 0.010785 | 0.0 | 3.13 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.10 Other | | 0.02873 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 954239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954239 -515.42061 -515.42061 -207.90698 3.28692 -73.67183 -553.33602 -515.42061 0 954300 -515.42162 -515.42162 22.924618 21.699474 30.054228 17.02015 -515.42162 0 954400 -515.42166 -515.42166 0.81997437 -1.0220834 -0.62197279 4.1039793 -515.42166 0 954500 -515.42166 -515.42166 -1.5113286 -0.41948016 -1.0890552 -3.0254505 -515.42166 0 954600 -515.42166 -515.42166 -0.086061714 1.0242113 -1.5086431 0.22624667 -515.42166 0 954700 -515.42166 -515.42166 0.41400577 0.36743097 0.3610916 0.51349475 -515.42166 0 954800 -515.42166 -515.42166 -0.12677541 -0.23195398 -0.11363303 -0.034739231 -515.42166 0 954863 -515.42166 -515.42166 0.011053834 -0.021623534 0.064133748 -0.0093487134 -515.42166 0 Loop time of 0.706366 on 1 procs for 624 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 = -515.420610754 -515.421657206 -515.421657206 Force two-norm initial, final = 0.466085 8.44575e-05 Force max component initial, final = 0.43819 5.07793e-05 Final line search alpha, max atom move = 1 5.07793e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5687 | 0.5687 | 0.5687 | 0.0 | 80.51 Neigh | 0.056108 | 0.056108 | 0.056108 | 0.0 | 7.94 Comm | 0.022135 | 0.022135 | 0.022135 | 0.0 | 3.13 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.09 Other | | 0.05865 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 954863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954863 -515.46805 -515.46805 -235.68045 97.508899 -92.828883 -711.72135 -515.46805 0 954900 -515.46971 -515.46971 30.435739 106.30089 -4.0546524 -10.939015 -515.46971 0 955000 -515.46983 -515.46983 -1.934504 0.42002053 -1.0132401 -5.2102925 -515.46983 0 955100 -515.46983 -515.46983 -0.037366019 1.2200533 -2.2908785 0.95872714 -515.46983 0 955179 -515.46983 -515.46983 0.020976597 -0.016892856 0.043515274 0.036307371 -515.46983 0 Loop time of 0.419009 on 1 procs for 316 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.468049255 -515.469833333 -515.469833333 Force two-norm initial, final = 0.60509 4.95974e-05 Force max component initial, final = 0.563523 3.44479e-05 Final line search alpha, max atom move = 1 3.44479e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32752 | 0.32752 | 0.32752 | 0.0 | 78.16 Neigh | 0.046874 | 0.046874 | 0.046874 | 0.0 | 11.19 Comm | 0.012639 | 0.012639 | 0.012639 | 0.0 | 3.02 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.02 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.08 Other | | 0.03156 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 94 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955179 -515.52751 -515.52751 -273.25468 147.50099 -116.86588 -850.39915 -515.52751 0 955200 -515.52985 -515.52985 -89.506477 -112.71641 -79.18779 -76.615235 -515.52985 0 955300 -515.53014 -515.53014 10.017738 18.861229 8.9269053 2.2650792 -515.53014 0 955400 -515.53015 -515.53015 -0.91439087 -1.406847 -1.5388937 0.20256806 -515.53015 0 955500 -515.53015 -515.53015 -0.65025385 -0.94067956 -0.2060151 -0.80406691 -515.53015 0 955600 -515.53015 -515.53015 0.0002617347 0.0010761747 -0.00031570316 2.4732557e-05 -515.53015 0 955700 -515.53015 -515.53015 0.00014375852 8.0658488e-05 0.00020386069 0.00014675638 -515.53015 0 955800 -515.53015 -515.53015 3.6989452e-08 2.9700515e-08 8.532795e-08 -4.0601084e-09 -515.53015 0 955855 -515.53015 -515.53015 2.2106562e-09 4.3425532e-09 1.4086498e-09 8.8076556e-10 -515.53015 0 Loop time of 0.751795 on 1 procs for 676 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 = -515.527512642 -515.530147158 -515.530147158 Force two-norm initial, final = 0.728073 6.94575e-12 Force max component initial, final = 0.673193 3.43661e-12 Final line search alpha, max atom move = 1 3.43661e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6192 | 0.6192 | 0.6192 | 0.0 | 82.36 Neigh | 0.046686 | 0.046686 | 0.046686 | 0.0 | 6.21 Comm | 0.022368 | 0.022368 | 0.022368 | 0.0 | 2.98 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.10 Other | | 0.06266 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 955855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955855 -515.59814 -515.59814 -332.66781 121.01684 -152.04849 -966.97179 -515.59814 0 955900 -515.60153 -515.60153 -0.76078615 -15.292964 8.5725226 4.4380833 -515.60153 0 956000 -515.60164 -515.60164 -0.33632298 1.5274777 -0.16418423 -2.3722624 -515.60164 0 956100 -515.60164 -515.60164 0.73318193 1.3533421 2.3273438 -1.4811402 -515.60164 0 956200 -515.60164 -515.60164 0.24950776 0.2506945 1.6226555 -1.1248267 -515.60164 0 956300 -515.60164 -515.60164 -0.0049143515 0.072475599 -0.012746377 -0.074472277 -515.60164 0 956384 -515.60164 -515.60164 -0.00037115509 0.0041645801 -0.0012141144 -0.0040639309 -515.60164 0 Loop time of 0.563347 on 1 procs for 529 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 = -515.598139677 -515.601636482 -515.601636482 Force two-norm initial, final = 0.826055 5.37978e-06 Force max component initial, final = 0.765298 3.29484e-06 Final line search alpha, max atom move = 1 3.29484e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46939 | 0.46939 | 0.46939 | 0.0 | 83.32 Neigh | 0.029046 | 0.029046 | 0.029046 | 0.0 | 5.16 Comm | 0.016597 | 0.016597 | 0.016597 | 0.0 | 2.95 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.10 Other | | 0.04768 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 956384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956384 -515.67608 -515.67608 -306.91911 213.51744 -156.54411 -977.73067 -515.67608 0 956400 -515.67919 -515.67919 -56.259604 -203.65682 -79.156595 114.03461 -515.67919 0 956500 -515.67979 -515.67979 -3.7085483 -10.004571 -0.29656627 -0.82450749 -515.67979 0 956600 -515.6798 -515.6798 -0.44902523 1.1287731 0.69516268 -3.1710114 -515.6798 0 956700 -515.6798 -515.6798 -1.3560098 -2.1722516 -2.4232916 0.52751378 -515.6798 0 956800 -515.6798 -515.6798 -0.2962376 -0.50977525 0.073828722 -0.45276629 -515.6798 0 956900 -515.6798 -515.6798 -0.0011539375 0.0060725255 -0.0001059781 -0.00942836 -515.6798 0 956951 -515.6798 -515.6798 0.0025620676 0.0016079246 0.002321547 0.0037567313 -515.6798 0 Loop time of 0.763246 on 1 procs for 567 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.676082511 -515.679803701 -515.679803701 Force two-norm initial, final = 0.849051 4.03497e-06 Force max component initial, final = 0.773603 2.97266e-06 Final line search alpha, max atom move = 1 2.97266e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64619 | 0.64619 | 0.64619 | 0.0 | 84.66 Neigh | 0.038386 | 0.038386 | 0.038386 | 0.0 | 5.03 Comm | 0.017579 | 0.017579 | 0.017579 | 0.0 | 2.30 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.08 Other | | 0.06037 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956951 -515.75394 -515.75394 -278.92495 268.10265 -154.71669 -950.16081 -515.75394 0 957000 -515.75732 -515.75732 -13.57143 53.344514 -30.600111 -63.458692 -515.75732 0 957100 -515.75758 -515.75758 -5.9660617 -5.2921701 2.0642641 -14.670279 -515.75758 0 957200 -515.75759 -515.75759 0.72251577 2.2432553 0.35042186 -0.42612986 -515.75759 0 957300 -515.75759 -515.75759 -0.52293302 -0.85827082 -0.17193559 -0.53859266 -515.75759 0 957400 -515.75759 -515.75759 0.098245996 -0.13810826 0.33728075 0.095565502 -515.75759 0 957500 -515.75759 -515.75759 -0.0017309081 -0.0025893761 -0.00049582029 -0.0021075279 -515.75759 0 957600 -515.75759 -515.75759 -0.00086708607 -0.00058528877 -0.0011140819 -0.00090188752 -515.75759 0 957700 -515.75759 -515.75759 -6.0529743e-07 -1.3210554e-06 -1.2654894e-06 7.7065247e-07 -515.75759 0 957793 -515.75759 -515.75759 2.4828059e-08 -4.3778135e-08 3.1066324e-08 8.7195988e-08 -515.75759 0 Loop time of 1.34173 on 1 procs for 842 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.753943777 -515.757586353 -515.757586353 Force two-norm initial, final = 0.835427 8.16503e-11 Force max component initial, final = 0.751598 6.89815e-11 Final line search alpha, max atom move = 1 6.89815e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1266 | 1.1266 | 1.1266 | 0.0 | 83.96 Neigh | 0.049062 | 0.049062 | 0.049062 | 0.0 | 3.66 Comm | 0.058946 | 0.058946 | 0.058946 | 0.0 | 4.39 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.017034 | 0.017034 | 0.017034 | 0.0 | 1.27 Other | | 0.08994 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 957793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957793 -515.8249 -515.8249 -254.41657 282.27614 -146.77989 -898.74596 -515.8249 0 957800 -515.8268 -515.8268 -7.7624794 -119.23584 24.688589 71.259814 -515.8268 0 957900 -515.82774 -515.82774 14.721823 61.068938 -10.837778 -6.0656922 -515.82774 0 958000 -515.82779 -515.82779 1.0683694 -0.030422623 1.3998809 1.8356498 -515.82779 0 958100 -515.82779 -515.82779 -1.5683836 -1.4206135 -3.9812265 0.69668929 -515.82779 0 958200 -515.82779 -515.82779 -0.021884131 -0.13149177 -0.45305191 0.51889129 -515.82779 0 958300 -515.82779 -515.82779 0.019003558 0.011653507 0.040154186 0.0052029819 -515.82779 0 958399 -515.82779 -515.82779 0.0019079867 -0.0044054757 0.016933745 -0.0068043096 -515.82779 0 Loop time of 0.609671 on 1 procs for 606 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 = -515.824898334 -515.827790155 -515.827790155 Force two-norm initial, final = 0.790384 1.51664e-05 Force max component initial, final = 0.710748 1.33896e-05 Final line search alpha, max atom move = 1 1.33896e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49798 | 0.49798 | 0.49798 | 0.0 | 81.68 Neigh | 0.042961 | 0.042961 | 0.042961 | 0.0 | 7.05 Comm | 0.018262 | 0.018262 | 0.018262 | 0.0 | 3.00 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.09 Other | | 0.0498 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958399 -515.87781 -515.87781 -186.67666 270.96816 -138.63467 -692.36346 -515.87781 0 958400 -515.8779 -515.8779 164.31799 255.87545 132.94631 104.13222 -515.8779 0 958500 -515.87928 -515.87928 3.5330667 1.0439516 6.0193155 3.5359332 -515.87928 0 958600 -515.87928 -515.87928 0.18042719 0.19688802 0.097251306 0.24714223 -515.87928 0 958700 -515.87928 -515.87928 -0.41276958 -0.59076989 -0.31258143 -0.33495742 -515.87928 0 958785 -515.87928 -515.87928 0.0018007392 0.0019624272 0.00161051 0.0018292803 -515.87928 0 Loop time of 0.407954 on 1 procs for 386 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 = -515.877811766 -515.879282525 -515.879282525 Force two-norm initial, final = 0.621087 3.7168e-06 Force max component initial, final = 0.547417 1.5511e-06 Final line search alpha, max atom move = 1 1.5511e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33062 | 0.33062 | 0.33062 | 0.0 | 81.04 Neigh | 0.030428 | 0.030428 | 0.030428 | 0.0 | 7.46 Comm | 0.012528 | 0.012528 | 0.012528 | 0.0 | 3.07 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.11 Other | | 0.03388 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 958785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958785 -515.90066 -515.90066 -70.408957 223.75638 -122.69948 -312.28377 -515.90066 0 958800 -515.90086 -515.90086 -27.47124 -64.910096 17.582747 -35.086372 -515.90086 0 958900 -515.90091 -515.90091 -0.18078207 0.017488362 -0.0061085122 -0.55372607 -515.90091 0 959000 -515.90091 -515.90091 -0.52160924 -0.28243462 -0.50653425 -0.77585884 -515.90091 0 959100 -515.90091 -515.90091 -0.087571416 -0.030879992 -0.0029292619 -0.22890499 -515.90091 0 959200 -515.90091 -515.90091 0.004908461 0.01024846 0.03060885 -0.026131927 -515.90091 0 959293 -515.90091 -515.90091 -0.0010665404 -0.0017771196 -0.00054921063 -0.0008732909 -515.90091 0 Loop time of 0.512286 on 1 procs for 508 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 = -515.900664562 -515.900906157 -515.900906157 Force two-norm initial, final = 0.324665 1.6551e-06 Force max component initial, final = 0.246873 1.40464e-06 Final line search alpha, max atom move = 1 1.40464e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43792 | 0.43792 | 0.43792 | 0.0 | 85.48 Neigh | 0.01689 | 0.01689 | 0.01689 | 0.0 | 3.30 Comm | 0.014168 | 0.014168 | 0.014168 | 0.0 | 2.77 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.10 Other | | 0.04272 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959293 -515.88528 -515.88528 55.324733 100.44638 -126.98205 192.50987 -515.88528 0 959300 -515.88542 -515.88542 -30.914643 -57.526782 112.63071 -147.84786 -515.88542 0 959400 -515.88546 -515.88546 -1.1662327 -0.46830554 -0.041920447 -2.988472 -515.88546 0 959500 -515.88546 -515.88546 -0.14326472 -0.072505052 -0.11702899 -0.24026011 -515.88546 0 959528 -515.88546 -515.88546 -0.0040529151 -0.0015263505 -0.002028076 -0.0086043188 -515.88546 0 Loop time of 0.224851 on 1 procs for 235 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 = -515.885280133 -515.885459578 -515.885459578 Force two-norm initial, final = 0.210253 1.62957e-05 Force max component initial, final = 0.15218 6.80157e-06 Final line search alpha, max atom move = 1 6.80157e-06 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18867 | 0.18867 | 0.18867 | 0.0 | 83.91 Neigh | 0.01066 | 0.01066 | 0.01066 | 0.0 | 4.74 Comm | 0.0065339 | 0.0065339 | 0.0065339 | 0.0 | 2.91 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.10 Other | | 0.01871 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 959528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959528 -515.83118 -515.83118 231.63588 22.540655 -63.536326 735.9033 -515.83118 0 959600 -515.83297 -515.83297 -0.46646926 3.1203285 3.5849377 -8.104674 -515.83297 0 959700 -515.83299 -515.83299 0.11547751 0.14213459 0.55782532 -0.35352738 -515.83299 0 959800 -515.83299 -515.83299 -0.044761696 -0.042782406 -0.046993589 -0.044509094 -515.83299 0 959844 -515.83299 -515.83299 -0.0047813 -0.0042420387 -0.010327753 0.00022589169 -515.83299 0 Loop time of 0.335697 on 1 procs for 316 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 = -515.831183745 -515.832991868 -515.832991868 Force two-norm initial, final = 0.620045 3.17711e-05 Force max component initial, final = 0.581756 8.16586e-06 Final line search alpha, max atom move = 1 8.16586e-06 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27656 | 0.27656 | 0.27656 | 0.0 | 82.38 Neigh | 0.020427 | 0.020427 | 0.020427 | 0.0 | 6.08 Comm | 0.010114 | 0.010114 | 0.010114 | 0.0 | 3.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.10 Other | | 0.02821 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 959844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959844 -515.74642 -515.74642 379.19083 -53.560283 -2.9496546 1194.0824 -515.74642 0 959900 -515.75076 -515.75076 -22.280651 12.166026 -55.719042 -23.288937 -515.75076 0 960000 -515.75089 -515.75089 -3.7614653 -6.5543018 0.17773415 -4.9078283 -515.75089 0 960100 -515.75089 -515.75089 1.3745631 1.6758979 1.145528 1.3022635 -515.75089 0 960200 -515.75089 -515.75089 0.003341492 0.0032866683 0.0034641166 0.0032736911 -515.75089 0 960300 -515.75089 -515.75089 -2.178252e-07 -7.063671e-07 -2.8813224e-07 3.4102374e-07 -515.75089 0 960367 -515.75089 -515.75089 1.1743483e-07 1.04662e-07 9.6164133e-08 1.5147836e-07 -515.75089 0 Loop time of 0.548055 on 1 procs for 523 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.746417152 -515.750886766 -515.750886766 Force two-norm initial, final = 0.999507 1.91911e-10 Force max component initial, final = 0.944104 1.19752e-10 Final line search alpha, max atom move = 1 1.19752e-10 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44539 | 0.44539 | 0.44539 | 0.0 | 81.27 Neigh | 0.043912 | 0.043912 | 0.043912 | 0.0 | 8.01 Comm | 0.016225 | 0.016225 | 0.016225 | 0.0 | 2.96 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.09 Other | | 0.04192 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 100 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 : 960367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960367 -515.64346 -515.64346 463.73015 -114.90063 39.304979 1466.7861 -515.64346 0 960400 -515.6499 -515.6499 -49.542527 91.538371 -24.652521 -215.51343 -515.6499 0 960500 -515.6503 -515.6503 -4.8406771 9.7938983 -18.066743 -6.2491864 -515.6503 0 960600 -515.6503 -515.6503 0.78998574 0.75192248 0.52826812 1.0897666 -515.6503 0 960700 -515.65031 -515.65031 0.042983905 0.11033963 -0.017327289 0.035939373 -515.65031 0 960800 -515.65031 -515.65031 0.00028114807 0.011682921 -0.0092755689 -0.0015639078 -515.65031 0 960900 -515.65031 -515.65031 0.00017497444 0.00036123307 -0.00012732251 0.00029101276 -515.65031 0 961000 -515.65031 -515.65031 2.2151583e-07 2.5540782e-06 -1.9141361e-06 2.4605462e-08 -515.65031 0 961100 -515.65031 -515.65031 -5.321273e-09 -3.1009855e-08 -2.9716688e-08 4.4762724e-08 -515.65031 0 961132 -515.65031 -515.65031 -3.7454137e-09 -6.3262846e-09 8.4517769e-09 -1.3361734e-08 -515.65031 0 Loop time of 0.802934 on 1 procs for 765 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 = -515.643459902 -515.650305207 -515.650305207 Force two-norm initial, final = 1.23133 1.60282e-11 Force max component initial, final = 1.16001 1.05657e-11 Final line search alpha, max atom move = 1 1.05657e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67851 | 0.67851 | 0.67851 | 0.0 | 84.50 Neigh | 0.028811 | 0.028811 | 0.028811 | 0.0 | 3.59 Comm | 0.023288 | 0.023288 | 0.023288 | 0.0 | 2.90 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.10 Other | | 0.07132 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 961132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961132 -515.53458 -515.53458 517.27308 -138.38944 73.551763 1616.6569 -515.53458 0 961200 -515.54255 -515.54255 -14.420256 26.020685 -55.355875 -13.925578 -515.54255 0 961300 -515.54275 -515.54275 3.781501 12.617778 -2.4398148 1.1665397 -515.54275 0 961400 -515.54275 -515.54275 -0.024366439 0.031666261 -0.0057427282 -0.099022849 -515.54275 0 961500 -515.54275 -515.54275 0.080845988 0.19363124 0.014272607 0.034634114 -515.54275 0 961600 -515.54275 -515.54275 0.0010041339 0.00083048491 0.00098713816 0.0011947786 -515.54275 0 961681 -515.54275 -515.54275 -7.7639771e-08 2.4999856e-06 -1.5998647e-06 -1.1330401e-06 -515.54275 0 Loop time of 0.57363 on 1 procs for 549 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 = -515.534575011 -515.542754795 -515.542754795 Force two-norm initial, final = 1.35745 3.14317e-09 Force max component initial, final = 1.27896 1.97885e-09 Final line search alpha, max atom move = 1 1.97885e-09 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48023 | 0.48023 | 0.48023 | 0.0 | 83.72 Neigh | 0.027441 | 0.027441 | 0.027441 | 0.0 | 4.78 Comm | 0.01681 | 0.01681 | 0.01681 | 0.0 | 2.93 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.10 Other | | 0.04847 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 961681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961681 -515.42953 -515.42953 541.74895 -123.40547 98.937783 1649.7145 -515.42953 0 961700 -515.43676 -515.43676 -72.541179 -43.925429 31.013364 -204.71147 -515.43676 0 961800 -515.4379 -515.4379 -9.5975471 -5.2276902 -16.946687 -6.6182638 -515.4379 0 961900 -515.43791 -515.43791 0.045761257 0.12347792 0.10328082 -0.08947497 -515.43791 0 962000 -515.43791 -515.43791 0.044890699 0.11002998 -0.16900106 0.19364318 -515.43791 0 962053 -515.43791 -515.43791 -0.022919431 -0.030087303 -0.015504897 -0.023166093 -515.43791 0 Loop time of 0.534157 on 1 procs for 372 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.42953221 -515.437907784 -515.437907784 Force two-norm initial, final = 1.3829 3.69152e-05 Force max component initial, final = 1.30561 2.38249e-05 Final line search alpha, max atom move = 1 2.38249e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45343 | 0.45343 | 0.45343 | 0.0 | 84.89 Neigh | 0.036887 | 0.036887 | 0.036887 | 0.0 | 6.91 Comm | 0.01222 | 0.01222 | 0.01222 | 0.0 | 2.29 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.07 Other | | 0.03119 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 962053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962053 -515.48137 -515.48137 -279.61679 -68.44292 47.987501 -818.39495 -515.48137 0 962100 -515.48313 -515.48313 -3.8501112 -11.038328 4.0915283 -4.6035335 -515.48313 0 962200 -515.4832 -515.4832 -0.82843947 -0.56292694 -2.2199451 0.29755365 -515.4832 0 962300 -515.4832 -515.4832 0.20915954 0.31589325 0.023423053 0.28816231 -515.4832 0 962400 -515.4832 -515.4832 0.04958844 -0.017095447 0.13091637 0.034944395 -515.4832 0 962500 -515.4832 -515.4832 0.00027315042 0.0004992872 -0.00015639612 0.00047656019 -515.4832 0 962600 -515.4832 -515.4832 0.00032737386 0.00019702912 -0.00025697442 0.0010420669 -515.4832 0 962681 -515.4832 -515.4832 -9.5088276e-07 -5.5674893e-07 6.0475465e-07 -2.900654e-06 -515.4832 0 Loop time of 0.895807 on 1 procs for 628 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.481366533 -515.48320261 -515.48320261 Force two-norm initial, final = 0.676987 4.21496e-09 Force max component initial, final = 0.647965 2.29671e-09 Final line search alpha, max atom move = 1 2.29671e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7592 | 0.7592 | 0.7592 | 0.0 | 84.75 Neigh | 0.053441 | 0.053441 | 0.053441 | 0.0 | 5.97 Comm | 0.018139 | 0.018139 | 0.018139 | 0.0 | 2.02 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.07 Other | | 0.06432 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962681 -515.38091 -515.38091 489.6212 -146.19959 71.800492 1543.2627 -515.38091 0 962700 -515.38712 -515.38712 -3.7013845 -51.788608 11.520414 29.16404 -515.38712 0 962800 -515.38802 -515.38802 5.4135697 2.4986627 8.2094125 5.532634 -515.38802 0 962900 -515.38802 -515.38802 2.3410082 3.331449 1.5302322 2.1613435 -515.38802 0 963000 -515.38802 -515.38802 -0.021966979 0.084836473 -0.0014566091 -0.1492808 -515.38802 0 963100 -515.38802 -515.38802 0.00038593711 0.0002585167 0.00048213952 0.00041715512 -515.38802 0 963200 -515.38802 -515.38802 2.1863677e-06 2.0704024e-06 2.1309873e-06 2.3577133e-06 -515.38802 0 963251 -515.38802 -515.38802 -1.4683281e-07 -1.2610694e-07 -2.0034288e-07 -1.1404862e-07 -515.38802 0 Loop time of 0.993699 on 1 procs for 570 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.380910993 -515.388021505 -515.388021505 Force two-norm initial, final = 1.29121 2.08439e-10 Force max component initial, final = 1.22162 1.58647e-10 Final line search alpha, max atom move = 1 1.58647e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8617 | 0.8617 | 0.8617 | 0.0 | 86.72 Neigh | 0.034731 | 0.034731 | 0.034731 | 0.0 | 3.50 Comm | 0.017538 | 0.017538 | 0.017538 | 0.0 | 1.76 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.06 Other | | 0.07899 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 963251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963251 -515.29992 -515.29992 421.40504 -181.11828 49.222954 1396.1105 -515.29992 0 963300 -515.30522 -515.30522 5.1592342 27.023097 -37.005331 25.459936 -515.30522 0 963400 -515.3054 -515.3054 -0.71646538 -2.3277082 -0.28537607 0.46368816 -515.3054 0 963500 -515.3054 -515.3054 -1.5223475 -2.9478636 -2.8814285 1.2622496 -515.3054 0 963600 -515.3054 -515.3054 -0.22392428 -0.05121139 -0.71430846 0.093747002 -515.3054 0 963700 -515.3054 -515.3054 -0.083566935 -0.23945666 0.095674561 -0.1069187 -515.3054 0 963800 -515.3054 -515.3054 -0.015422544 -0.0012794097 -0.03592032 -0.009067903 -515.3054 0 963900 -515.3054 -515.3054 -0.0024496378 0.001452748 -0.0070891674 -0.0017124939 -515.3054 0 964000 -515.3054 -515.3054 -1.8852296e-05 -3.7681259e-05 6.869564e-05 -8.757127e-05 -515.3054 0 964005 -515.3054 -515.3054 3.3883997e-05 -5.8392534e-06 -7.8470058e-05 0.0001859613 -515.3054 0 Loop time of 0.765794 on 1 procs for 754 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 = -515.29991676 -515.305400321 -515.305400321 Force two-norm initial, final = 1.16944 4.11769e-07 Force max component initial, final = 1.10557 1.47248e-07 Final line search alpha, max atom move = 1 1.47248e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65375 | 0.65375 | 0.65375 | 0.0 | 85.37 Neigh | 0.027979 | 0.027979 | 0.027979 | 0.0 | 3.65 Comm | 0.021119 | 0.021119 | 0.021119 | 0.0 | 2.76 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.10 Other | | 0.06204 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964005 -515.23118 -515.23118 324.49108 -161.26135 19.322964 1115.4116 -515.23118 0 964100 -515.23492 -515.23492 -14.423033 -5.2972892 3.4306493 -41.402459 -515.23492 0 964200 -515.23495 -515.23495 3.4023585 -0.46959065 7.2890562 3.3876098 -515.23495 0 964300 -515.23495 -515.23495 -0.25876697 -0.77279718 0.58490535 -0.58840908 -515.23495 0 964400 -515.23495 -515.23495 0.069896097 -0.11338441 0.26392643 0.059146274 -515.23495 0 964500 -515.23495 -515.23495 0.0011489164 0.00034599168 0.0048031574 -0.0017023997 -515.23495 0 964502 -515.23495 -515.23495 0.041975854 0.054933087 0.015105528 0.055888948 -515.23495 0 Loop time of 1.15519 on 1 procs for 497 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.231184077 -515.2349471 -515.2349471 Force two-norm initial, final = 0.939808 6.35278e-05 Force max component initial, final = 0.883567 4.42689e-05 Final line search alpha, max atom move = 1 4.42689e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94157 | 0.94157 | 0.94157 | 0.0 | 81.51 Neigh | 0.083228 | 0.083228 | 0.083228 | 0.0 | 7.20 Comm | 0.017575 | 0.017575 | 0.017575 | 0.0 | 1.52 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.05 Other | | 0.1122 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964502 -515.1757 -515.1757 274.65412 -91.112025 13.530796 901.54359 -515.1757 0 964600 -515.1782 -515.1782 3.6892733 6.6005731 9.1614102 -4.6941632 -515.1782 0 964700 -515.17821 -515.17821 0.11069635 -0.034244665 0.24267274 0.12366096 -515.17821 0 964800 -515.17821 -515.17821 0.084269974 0.17808833 0.18891345 -0.11419186 -515.17821 0 964900 -515.17821 -515.17821 0.020571227 0.048163372 -0.032771595 0.046321905 -515.17821 0 964902 -515.17821 -515.17821 0.0014594507 0.00010218384 0.0044260196 -0.00014985131 -515.17821 0 Loop time of 0.691909 on 1 procs for 400 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.175695595 -515.178207502 -515.178207502 Force two-norm initial, final = 0.756703 1.04005e-05 Force max component initial, final = 0.714339 3.50778e-06 Final line search alpha, max atom move = 1 3.50778e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52539 | 0.52539 | 0.52539 | 0.0 | 75.93 Neigh | 0.077591 | 0.077591 | 0.077591 | 0.0 | 11.21 Comm | 0.012724 | 0.012724 | 0.012724 | 0.0 | 1.84 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.06 Other | | 0.07569 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964902 -515.13483 -515.13483 227.97064 -8.8176116 7.8369797 684.89256 -515.13483 0 965000 -515.1363 -515.1363 -1.219981 -0.065604043 0.77687349 -4.3712124 -515.1363 0 965100 -515.13631 -515.13631 0.39254223 0.16497746 0.94426612 0.068383112 -515.13631 0 965200 -515.13631 -515.13631 0.36893954 0.82563362 0.19565106 0.085533942 -515.13631 0 965300 -515.13631 -515.13631 -0.13315697 -0.061767927 -0.024121769 -0.3135812 -515.13631 0 965400 -515.13631 -515.13631 -0.016399197 -0.0043333332 -0.026153873 -0.018710385 -515.13631 0 965428 -515.13631 -515.13631 0.00083294642 0.010828841 0.004983716 -0.013313717 -515.13631 0 Loop time of 0.652453 on 1 procs for 526 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.134828562 -515.136309595 -515.136309595 Force two-norm initial, final = 0.572637 1.42187e-05 Force max component initial, final = 0.542798 1.05514e-05 Final line search alpha, max atom move = 1 1.05514e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51944 | 0.51944 | 0.51944 | 0.0 | 79.61 Neigh | 0.058696 | 0.058696 | 0.058696 | 0.0 | 9.00 Comm | 0.030506 | 0.030506 | 0.030506 | 0.0 | 4.68 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.07 Other | | 0.04323 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 965428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965428 -515.10929 -515.10929 178.29155 62.691309 3.2575272 468.92581 -515.10929 0 965500 -515.10998 -515.10998 -13.288699 3.0638399 -42.513083 -0.41685302 -515.10998 0 965600 -515.10999 -515.10999 0.47483477 2.1124956 -1.8218333 1.133842 -515.10999 0 965700 -515.10999 -515.10999 -0.69255044 -0.41319432 -1.5807104 -0.083746547 -515.10999 0 965800 -515.10999 -515.10999 0.058925673 0.19569717 0.31694957 -0.33586972 -515.10999 0 965900 -515.10999 -515.10999 0.00035288852 0.0014804751 0.00045113456 -0.00087294411 -515.10999 0 966000 -515.10999 -515.10999 8.5608158e-06 1.860583e-05 -2.2811505e-05 2.9888123e-05 -515.10999 0 966100 -515.10999 -515.10999 1.1172381e-06 8.9315138e-07 3.5785566e-07 2.1007074e-06 -515.10999 0 966157 -515.10999 -515.10999 -3.1395991e-07 -1.9982235e-07 -2.6012336e-07 -4.8193401e-07 -515.10999 0 Loop time of 0.714252 on 1 procs for 729 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.109293804 -515.109993037 -515.109993037 Force two-norm initial, final = 0.39509 4.81059e-10 Force max component initial, final = 0.371707 3.8202e-10 Final line search alpha, max atom move = 1 3.8202e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61237 | 0.61237 | 0.61237 | 0.0 | 85.74 Neigh | 0.021172 | 0.021172 | 0.021172 | 0.0 | 2.96 Comm | 0.020194 | 0.020194 | 0.020194 | 0.0 | 2.83 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.10 Other | | 0.0597 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966157 -515.09735 -515.09735 51.241938 -41.648523 -5.2335499 200.60789 -515.09735 0 966200 -515.09747 -515.09747 -7.8027237 41.777627 -9.6517695 -55.534029 -515.09747 0 966300 -515.09748 -515.09748 1.3986286 0.94651475 4.1082624 -0.85889146 -515.09748 0 966400 -515.09748 -515.09748 1.0731585 1.3883927 -0.29083495 2.1219176 -515.09748 0 966500 -515.09748 -515.09748 0.27075998 0.49424034 0.26523678 0.052802808 -515.09748 0 966600 -515.09748 -515.09748 0.15003421 0.029052742 0.33408387 0.086966028 -515.09748 0 966700 -515.09748 -515.09748 0.0017921097 0.0081382321 -0.00092335289 -0.00183855 -515.09748 0 966762 -515.09748 -515.09748 0.00045626496 0.00099939753 -0.00069174721 0.0010611446 -515.09748 0 Loop time of 0.606089 on 1 procs for 605 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.097346712 -515.097480691 -515.097480691 Force two-norm initial, final = 0.171339 1.6246e-06 Force max component initial, final = 0.15904 8.4125e-07 Final line search alpha, max atom move = 1 8.4125e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51735 | 0.51735 | 0.51735 | 0.0 | 85.36 Neigh | 0.019726 | 0.019726 | 0.019726 | 0.0 | 3.25 Comm | 0.017181 | 0.017181 | 0.017181 | 0.0 | 2.83 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.10 Other | | 0.05111 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966762 -515.09764 -515.09764 -5.3365287 9.9657044 -11.33258 -14.64271 -515.09764 0 966800 -515.09764 -515.09764 -0.10782058 -0.29632037 1.5050917 -1.5322331 -515.09764 0 966900 -515.09764 -515.09764 -0.13493702 0.014792693 -0.1559488 -0.26365494 -515.09764 0 966945 -515.09764 -515.09764 0.054017622 0.046469367 0.12037462 -0.0047911226 -515.09764 0 Loop time of 0.167242 on 1 procs for 183 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.097635274 -515.097635721 -515.097635721 Force two-norm initial, final = 0.0168399 0.000109877 Force max component initial, final = 0.0116091 9.54363e-05 Final line search alpha, max atom move = 1 9.54363e-05 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14818 | 0.14818 | 0.14818 | 0.0 | 88.60 Neigh | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.47 Comm | 0.0043924 | 0.0043924 | 0.0043924 | 0.0 | 2.63 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.10 Other | | 0.01369 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 966945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966945 -515.11032 -515.11032 -60.299444 60.886114 -16.983128 -224.80132 -515.11032 0 967000 -515.11048 -515.11048 -1.2298707 0.72368763 -3.9671887 -0.44611115 -515.11048 0 967100 -515.11048 -515.11048 -0.0055297477 -0.55216555 0.26054104 0.27503527 -515.11048 0 967200 -515.11048 -515.11048 0.22753235 0.42502402 -0.16861945 0.42619248 -515.11048 0 967300 -515.11048 -515.11048 0.065061752 -0.013528022 0.21710983 -0.0083965515 -515.11048 0 967400 -515.11048 -515.11048 -6.216949e-05 -0.0028515895 0.0030030833 -0.00033800232 -515.11048 0 967417 -515.11048 -515.11048 0.001037481 -0.0012676356 0.0035245453 0.00085553318 -515.11048 0 Loop time of 0.450957 on 1 procs for 472 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 = -515.110317302 -515.110479071 -515.110479071 Force two-norm initial, final = 0.193955 3.06196e-06 Force max component initial, final = 0.178228 2.79421e-06 Final line search alpha, max atom move = 1 2.79421e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39181 | 0.39181 | 0.39181 | 0.0 | 86.88 Neigh | 0.0088937 | 0.0088937 | 0.0088937 | 0.0 | 1.97 Comm | 0.012218 | 0.012218 | 0.012218 | 0.0 | 2.71 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.11 Other | | 0.03747 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967417 -515.13663 -515.13663 -183.00892 -47.90879 -24.288554 -476.8294 -515.13663 0 967500 -515.13737 -515.13737 -8.61613 -5.7708535 -16.435497 -3.6420397 -515.13737 0 967600 -515.13738 -515.13738 -0.048757151 -0.085667044 -0.052026666 -0.0085777442 -515.13738 0 967700 -515.13738 -515.13738 -0.0036990828 -0.0090958696 -0.0071271651 0.0051257862 -515.13738 0 967800 -515.13738 -515.13738 -6.6363944e-06 4.0632703e-06 5.0265974e-06 -2.8999051e-05 -515.13738 0 Loop time of 0.395768 on 1 procs for 383 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 = -515.136629954 -515.137379337 -515.137379337 Force two-norm initial, final = 0.400071 3.63771e-07 Force max component initial, final = 0.378021 8.62952e-08 Final line search alpha, max atom move = 1 8.62952e-08 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33003 | 0.33003 | 0.33003 | 0.0 | 83.39 Neigh | 0.021358 | 0.021358 | 0.021358 | 0.0 | 5.40 Comm | 0.011549 | 0.011549 | 0.011549 | 0.0 | 2.92 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.09 Other | | 0.0324 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 967800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967800 -515.17845 -515.17845 -223.90823 22.483963 -27.164239 -667.04442 -515.17845 0 967900 -515.17993 -515.17993 27.667493 42.163042 8.6948842 32.144552 -515.17993 0 968000 -515.17995 -515.17995 3.6709052 6.6019633 3.5848226 0.82592986 -515.17995 0 968100 -515.17995 -515.17995 3.2321212 3.8063152 1.3174371 4.5726114 -515.17995 0 968200 -515.17995 -515.17995 0.17023408 0.07728998 1.1175373 -0.68412509 -515.17995 0 968283 -515.17995 -515.17995 0.010652472 0.024538316 0.029737643 -0.022318543 -515.17995 0 Loop time of 0.503013 on 1 procs for 483 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.178445724 -515.179949862 -515.179949862 Force two-norm initial, final = 0.557831 3.64941e-05 Force max component initial, final = 0.52874 2.35672e-05 Final line search alpha, max atom move = 1 2.35672e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39869 | 0.39869 | 0.39869 | 0.0 | 79.26 Neigh | 0.0494 | 0.0494 | 0.0494 | 0.0 | 9.82 Comm | 0.015626 | 0.015626 | 0.015626 | 0.0 | 3.11 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.09 Other | | 0.03879 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 968283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968283 -515.235 -515.235 -255.31798 101.09834 -28.435827 -838.61644 -515.235 0 968300 -515.23711 -515.23711 -104.07782 -129.82324 -70.442769 -111.96744 -515.23711 0 968400 -515.23743 -515.23743 6.2082265 13.510024 -6.9866371 12.101293 -515.23743 0 968500 -515.23744 -515.23744 -0.60467232 0.32336873 -2.5849821 0.44759639 -515.23744 0 968600 -515.23744 -515.23744 -0.13528088 -0.57362139 0.40513609 -0.23735734 -515.23744 0 968700 -515.23744 -515.23744 0.0030851133 0.013098837 0.0090622349 -0.012905732 -515.23744 0 968717 -515.23744 -515.23744 -0.038218485 -0.013627426 -0.054078473 -0.046949556 -515.23744 0 Loop time of 0.444509 on 1 procs for 434 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.234996278 -515.237436878 -515.237436878 Force two-norm initial, final = 0.706073 5.81712e-05 Force max component initial, final = 0.66461 4.2848e-05 Final line search alpha, max atom move = 1 4.2848e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35832 | 0.35832 | 0.35832 | 0.0 | 80.61 Neigh | 0.037551 | 0.037551 | 0.037551 | 0.0 | 8.45 Comm | 0.013494 | 0.013494 | 0.013494 | 0.0 | 3.04 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.10 Other | | 0.03462 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 84 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968717 -515.30522 -515.30522 -282.94189 168.32611 -27.748591 -989.40318 -515.30522 0 968800 -515.3087 -515.3087 3.0008889 -7.8012294 -19.536367 36.340263 -515.3087 0 968900 -515.30872 -515.30872 -0.51232083 -0.086602239 -1.191571 -0.25878919 -515.30872 0 969000 -515.30872 -515.30872 0.095570193 0.033721291 0.078498094 0.17449119 -515.30872 0 969100 -515.30872 -515.30872 0.0015962612 -0.0099278019 0.014641627 7.4958213e-05 -515.30872 0 969200 -515.30872 -515.30872 0.0012220716 0.001097857 0.0012848508 0.0012835068 -515.30872 0 969300 -515.30872 -515.30872 9.2816034e-08 8.7917753e-08 -1.3469952e-07 3.2522987e-07 -515.30872 0 969400 -515.30872 -515.30872 2.4315246e-08 2.4793795e-07 -2.7435525e-07 9.9363036e-08 -515.30872 0 969433 -515.30872 -515.30872 5.1259678e-09 -8.1091928e-09 -1.75526e-08 4.1039697e-08 -515.30872 0 Loop time of 0.739184 on 1 procs for 716 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 = -515.305219054 -515.308715476 -515.308715476 Force two-norm initial, final = 0.839075 4.68253e-11 Force max component initial, final = 0.783932 3.25193e-11 Final line search alpha, max atom move = 1 3.25193e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.621 | 0.621 | 0.621 | 0.0 | 84.01 Neigh | 0.035394 | 0.035394 | 0.035394 | 0.0 | 4.79 Comm | 0.021501 | 0.021501 | 0.021501 | 0.0 | 2.91 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.10 Other | | 0.06044 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 969433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969433 -515.38747 -515.38747 -315.62544 199.83318 -29.99877 -1116.7107 -515.38747 0 969500 -515.39199 -515.39199 -81.254507 -147.08276 -102.89781 6.2170503 -515.39199 0 969600 -515.39209 -515.39209 0.29156105 -1.0279936 1.4488061 0.45387068 -515.39209 0 969700 -515.39209 -515.39209 -0.48357607 -1.3571502 -0.24869155 0.15511354 -515.39209 0 969800 -515.39209 -515.39209 0.42532205 0.95118266 -0.13995931 0.46474282 -515.39209 0 969900 -515.39209 -515.39209 0.0014919651 -0.010781644 0.0097224212 0.0055351185 -515.39209 0 970000 -515.39209 -515.39209 0.00021091062 0.00010668145 0.0010182151 -0.00049216472 -515.39209 0 970100 -515.39209 -515.39209 6.2795175e-06 2.8258781e-05 1.0612462e-05 -2.0032691e-05 -515.39209 0 970108 -515.39209 -515.39209 1.7496775e-05 2.7792221e-05 -1.7165683e-06 2.6414673e-05 -515.39209 0 Loop time of 0.749835 on 1 procs for 675 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 = -515.387470716 -515.392089051 -515.392089051 Force two-norm initial, final = 0.949457 3.05841e-08 Force max component initial, final = 0.884574 2.20062e-08 Final line search alpha, max atom move = 1 2.20062e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59957 | 0.59957 | 0.59957 | 0.0 | 79.96 Neigh | 0.067179 | 0.067179 | 0.067179 | 0.0 | 8.96 Comm | 0.022477 | 0.022477 | 0.022477 | 0.0 | 3.00 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.09 Other | | 0.05981 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 970108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970108 -515.481 -515.481 -395.82083 128.79495 -78.049201 -1238.2082 -515.481 0 970200 -515.48678 -515.48678 -9.7999159 -8.9070908 -7.5959092 -12.896748 -515.48678 0 970300 -515.48679 -515.48679 -2.0191759 1.254511 -6.2293361 -1.0827027 -515.48679 0 970400 -515.48679 -515.48679 -0.87150297 -1.1169351 -1.7501706 0.25259682 -515.48679 0 970500 -515.48679 -515.48679 -0.33716881 -0.5423893 -0.23670426 -0.23241288 -515.48679 0 970600 -515.48679 -515.48679 -0.068312859 -0.062141049 -0.075964503 -0.066833024 -515.48679 0 970688 -515.48679 -515.48679 -0.033911807 -0.030543929 -0.040200191 -0.030991301 -515.48679 0 Loop time of 0.582994 on 1 procs for 580 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 = -515.481001801 -515.486790364 -515.486790364 Force two-norm initial, final = 1.0459 6.8752e-05 Force max component initial, final = 0.980528 3.18243e-05 Final line search alpha, max atom move = 1 3.18243e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48758 | 0.48758 | 0.48758 | 0.0 | 83.63 Neigh | 0.030252 | 0.030252 | 0.030252 | 0.0 | 5.19 Comm | 0.016956 | 0.016956 | 0.016956 | 0.0 | 2.91 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.09 Other | | 0.04756 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 970688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970688 -515.58156 -515.58156 -476.54659 102.94469 -113.0124 -1419.5721 -515.58156 0 970700 -515.58724 -515.58724 -67.297678 247.07935 -174.65639 -274.31599 -515.58724 0 970800 -515.58853 -515.58853 -19.906917 -32.009748 -44.757574 17.046571 -515.58853 0 970900 -515.58857 -515.58857 -0.75529452 0.51623375 -1.1843428 -1.5977746 -515.58857 0 971000 -515.58857 -515.58857 -1.0504556 -2.3129997 -1.8458127 1.0074455 -515.58857 0 971100 -515.58857 -515.58857 0.0034249882 0.079928294 -0.067988897 -0.0016644326 -515.58857 0 971200 -515.58857 -515.58857 0.14362515 0.10773233 0.17047601 0.15266711 -515.58857 0 971300 -515.58857 -515.58857 0.065117128 0.0035261402 0.22509364 -0.033268394 -515.58857 0 971400 -515.58857 -515.58857 -0.0052595198 0.079626945 -0.085886923 -0.0095185815 -515.58857 0 971500 -515.58857 -515.58857 0.00011825085 0.00096714577 0.0017609622 -0.0023733555 -515.58857 0 971583 -515.58857 -515.58857 1.3446924e-06 1.577926e-05 -5.5395652e-06 -6.2056179e-06 -515.58857 0 Loop time of 0.852569 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.581562438 -515.588569758 -515.588569758 Force two-norm initial, final = 1.18893 2.66975e-08 Force max component initial, final = 1.12377 1.24847e-08 Final line search alpha, max atom move = 1 1.24847e-08 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72986 | 0.72986 | 0.72986 | 0.0 | 85.61 Neigh | 0.028846 | 0.028846 | 0.028846 | 0.0 | 3.38 Comm | 0.023682 | 0.023682 | 0.023682 | 0.0 | 2.78 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.10 Other | | 0.06918 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 971583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971583 -515.68489 -515.68489 -516.4607 80.234821 -94.762989 -1534.8539 -515.68489 0 971600 -515.69116 -515.69116 -27.394856 32.28449 -144.29589 29.82683 -515.69116 0 971700 -515.69215 -515.69215 41.423581 119.05631 2.982734 2.2316996 -515.69215 0 971800 -515.69219 -515.69219 -2.1011396 1.4317892 -3.3740038 -4.361204 -515.69219 0 971900 -515.69219 -515.69219 1.0411261 4.4935508 1.5044349 -2.8746075 -515.69219 0 972000 -515.69219 -515.69219 0.017744653 0.01734559 0.021455646 0.014432725 -515.69219 0 972100 -515.69219 -515.69219 2.209235e-05 3.0969509e-05 9.9224704e-05 -6.3917164e-05 -515.69219 0 972118 -515.69219 -515.69219 2.7778412e-05 5.6012223e-05 -1.7600515e-05 4.4923529e-05 -515.69219 0 Loop time of 0.570823 on 1 procs for 535 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 = -515.684891928 -515.692186883 -515.692186883 Force two-norm initial, final = 1.27382 8.38114e-08 Force max component initial, final = 1.21455 4.42991e-08 Final line search alpha, max atom move = 1 4.42991e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45912 | 0.45912 | 0.45912 | 0.0 | 80.43 Neigh | 0.048213 | 0.048213 | 0.048213 | 0.0 | 8.45 Comm | 0.017626 | 0.017626 | 0.017626 | 0.0 | 3.09 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.09 Other | | 0.04524 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 972118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972118 -515.78085 -515.78085 -460.53489 64.061011 -62.79589 -1382.8698 -515.78085 0 972200 -515.78655 -515.78655 5.4091392 -15.000343 20.046297 11.181463 -515.78655 0 972300 -515.78662 -515.78662 5.3371959 4.5720298 3.8928316 7.5467264 -515.78662 0 972400 -515.78662 -515.78662 0.2565461 0.25131719 0.42151318 0.096807915 -515.78662 0 972500 -515.78663 -515.78663 0.034824268 0.54060775 -0.27177478 -0.16436017 -515.78663 0 972600 -515.78663 -515.78663 0.0001416987 0.00022832605 0.00047737864 -0.00028060859 -515.78663 0 972700 -515.78663 -515.78663 1.7378244e-05 1.0205573e-05 2.622617e-05 1.5702988e-05 -515.78663 0 972796 -515.78663 -515.78663 -2.1311861e-07 -1.5867004e-07 3.9733767e-08 -5.2041956e-07 -515.78663 0 Loop time of 0.695521 on 1 procs for 678 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 = -515.780847309 -515.786625203 -515.786625203 Force two-norm initial, final = 1.1458 4.78104e-10 Force max component initial, final = 1.09386 4.11712e-10 Final line search alpha, max atom move = 1 4.11712e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57457 | 0.57457 | 0.57457 | 0.0 | 82.61 Neigh | 0.044417 | 0.044417 | 0.044417 | 0.0 | 6.39 Comm | 0.020305 | 0.020305 | 0.020305 | 0.0 | 2.92 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.09 Other | | 0.05546 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 972796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972796 -515.85606 -515.85606 -345.85448 27.704814 -16.255503 -1049.0128 -515.85606 0 972800 -515.85806 -515.85806 -627.23213 -616.39552 -328.69352 -936.60736 -515.85806 0 972900 -515.85933 -515.85933 9.8377975 5.2981028 8.8024692 15.41282 -515.85933 0 973000 -515.85935 -515.85935 -0.70204047 -0.91216735 0.96178635 -2.1557404 -515.85935 0 973100 -515.85935 -515.85935 -0.83483932 1.9701854 -0.22884285 -4.2458605 -515.85935 0 973200 -515.85935 -515.85935 -0.12885594 -0.84053151 -0.035156306 0.48911999 -515.85935 0 973300 -515.85935 -515.85935 -0.018318337 -0.019024927 -0.095709171 0.059779086 -515.85935 0 973322 -515.85935 -515.85935 -0.0060508408 -0.0084054671 -0.0090691722 -0.0006778833 -515.85935 0 Loop time of 0.546849 on 1 procs for 526 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 = -515.856063291 -515.859348826 -515.859348826 Force two-norm initial, final = 0.868363 1.79164e-05 Force max component initial, final = 0.829508 7.1698e-06 Final line search alpha, max atom move = 1 7.1698e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45104 | 0.45104 | 0.45104 | 0.0 | 82.48 Neigh | 0.034495 | 0.034495 | 0.034495 | 0.0 | 6.31 Comm | 0.016198 | 0.016198 | 0.016198 | 0.0 | 2.96 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.10 Other | | 0.0445 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973322 -515.89836 -515.89836 -195.53606 -36.653532 42.309591 -592.26425 -515.89836 0 973400 -515.89934 -515.89934 5.7625189 1.7302623 5.3514486 10.205846 -515.89934 0 973500 -515.89935 -515.89935 -0.41602746 0.26325217 -0.59186262 -0.91947193 -515.89935 0 973600 -515.89935 -515.89935 -0.35226429 -0.79920382 0.22520606 -0.48279512 -515.89935 0 973700 -515.89935 -515.89935 0.016554456 0.0024038333 -0.024162489 0.071422024 -515.89935 0 973800 -515.89935 -515.89935 -0.0032842809 -0.0070762132 -0.0071332649 0.0043566352 -515.89935 0 973900 -515.89935 -515.89935 -7.2897882e-05 -9.7404019e-06 -0.00021943785 1.0484606e-05 -515.89935 0 974000 -515.89935 -515.89935 -4.8722181e-07 1.6268628e-06 -3.1176594e-06 2.9131225e-08 -515.89935 0 974005 -515.89935 -515.89935 6.3369463e-07 4.9042238e-07 7.4991313e-07 6.6074839e-07 -515.89935 0 Loop time of 0.704581 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 = -515.898357424 -515.899354359 -515.899354359 Force two-norm initial, final = 0.491224 1.11296e-09 Force max component initial, final = 0.468224 5.92766e-10 Final line search alpha, max atom move = 1 5.92766e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60026 | 0.60026 | 0.60026 | 0.0 | 85.19 Neigh | 0.023876 | 0.023876 | 0.023876 | 0.0 | 3.39 Comm | 0.019982 | 0.019982 | 0.019982 | 0.0 | 2.84 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.10 Other | | 0.05966 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974005 -515.90064 -515.90064 -22.983168 -114.61715 106.36828 -60.700632 -515.90064 0 974100 -515.90065 -515.90065 1.8751345 0.47195094 5.3467023 -0.19324975 -515.90065 0 974200 -515.90065 -515.90065 0.0034899531 0.014143783 0.0010208991 -0.004694823 -515.90065 0 974237 -515.90065 -515.90065 -0.0065971217 -0.0066398407 -0.0061003867 -0.0070511377 -515.90065 0 Loop time of 0.219171 on 1 procs for 232 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 = -515.90064382 -515.900653272 -515.900653272 Force two-norm initial, final = 0.13275 1.16139e-05 Force max component initial, final = 0.0906011 5.57372e-06 Final line search alpha, max atom move = 1 5.57372e-06 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19218 | 0.19218 | 0.19218 | 0.0 | 87.68 Neigh | 0.0026059 | 0.0026059 | 0.0026059 | 0.0 | 1.19 Comm | 0.0058873 | 0.0058873 | 0.0058873 | 0.0 | 2.69 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.10 Other | | 0.01823 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 974237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974237 -515.8639 -515.8639 125.55954 -214.6906 137.79658 453.57263 -515.8639 0 974300 -515.8646 -515.8646 -5.7586147 -0.55883516 20.238591 -36.9556 -515.8646 0 974400 -515.8646 -515.8646 -0.22841163 0.27839736 -0.57845995 -0.3851723 -515.8646 0 974500 -515.8646 -515.8646 -0.016393556 -0.013325442 -0.025736773 -0.010118453 -515.8646 0 974600 -515.8646 -515.8646 0.010703551 0.026724837 -0.0010906824 0.0064764981 -515.8646 0 974700 -515.8646 -515.8646 -2.0121527e-06 -3.1012255e-06 -1.6528495e-06 -1.2823832e-06 -515.8646 0 974800 -515.8646 -515.8646 -9.2446742e-08 -8.3760313e-08 -1.3175708e-07 -6.1822829e-08 -515.8646 0 974806 -515.8646 -515.8646 -1.0738801e-08 1.0882988e-08 -1.5021806e-08 -2.8077584e-08 -515.8646 0 Loop time of 0.595225 on 1 procs for 569 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 = -515.863903209 -515.864603616 -515.864603616 Force two-norm initial, final = 0.430673 3.81457e-11 Force max component initial, final = 0.358529 2.21927e-11 Final line search alpha, max atom move = 1 2.21927e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51053 | 0.51053 | 0.51053 | 0.0 | 85.77 Neigh | 0.018941 | 0.018941 | 0.018941 | 0.0 | 3.18 Comm | 0.016265 | 0.016265 | 0.016265 | 0.0 | 2.73 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.10 Other | | 0.04878 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 974806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974806 -515.79755 -515.79755 240.81526 -297.90252 142.81124 877.53705 -515.79755 0 974900 -515.7999 -515.7999 1.017736 3.8822848 -6.4275353 5.5984585 -515.7999 0 975000 -515.79992 -515.79992 -0.51529896 -0.39491868 -0.65067284 -0.50030537 -515.79992 0 975100 -515.79992 -515.79992 -0.10428786 0.0042238969 0.0093703839 -0.32645787 -515.79992 0 975200 -515.79992 -515.79992 -0.012551212 -0.34500595 0.28390408 0.023448238 -515.79992 0 975300 -515.79992 -515.79992 0.020939243 0.015273607 0.053409095 -0.0058649722 -515.79992 0 975347 -515.79992 -515.79992 0.00031653941 0.0013054324 -0.00048308523 0.00012727103 -515.79992 0 Loop time of 0.67247 on 1 procs for 541 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.797546509 -515.799921509 -515.799921509 Force two-norm initial, final = 0.777823 2.51153e-06 Force max component initial, final = 0.693712 1.03233e-06 Final line search alpha, max atom move = 1 1.03233e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54515 | 0.54515 | 0.54515 | 0.0 | 81.07 Neigh | 0.044276 | 0.044276 | 0.044276 | 0.0 | 6.58 Comm | 0.030382 | 0.030382 | 0.030382 | 0.0 | 4.52 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.08 Other | | 0.05204 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 975347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975347 -515.71362 -515.71362 356.08792 -297.698 176.78881 1189.1729 -515.71362 0 975400 -515.71766 -515.71766 -14.350984 -14.061522 -11.93914 -17.052288 -515.71766 0 975500 -515.71776 -515.71776 -0.30514138 1.0487718 2.2405441 -4.20474 -515.71776 0 975600 -515.71776 -515.71776 -0.017422741 -0.27821696 0.19653673 0.029412014 -515.71776 0 975700 -515.71776 -515.71776 -0.0035264023 0.18394242 -0.13241722 -0.062104402 -515.71776 0 975800 -515.71776 -515.71776 -0.0021921473 -0.00030434797 -0.0034878306 -0.0027842635 -515.71776 0 975900 -515.71776 -515.71776 -1.0316074e-06 -7.7502339e-07 -1.2912969e-06 -1.028502e-06 -515.71776 0 976000 -515.71776 -515.71776 -3.0133222e-08 -4.8474839e-08 2.1135706e-08 -6.3060534e-08 -515.71776 0 976035 -515.71776 -515.71776 2.0829455e-08 1.4233585e-08 2.4257961e-08 2.399682e-08 -515.71776 0 Loop time of 0.81879 on 1 procs for 688 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.713618999 -515.717762735 -515.717762735 Force two-norm initial, final = 1.02794 2.96121e-11 Force max component initial, final = 0.940215 1.91827e-11 Final line search alpha, max atom move = 1 1.91827e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66283 | 0.66283 | 0.66283 | 0.0 | 80.95 Neigh | 0.064686 | 0.064686 | 0.064686 | 0.0 | 7.90 Comm | 0.032608 | 0.032608 | 0.032608 | 0.0 | 3.98 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.08 Other | | 0.05786 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 976035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976035 -515.62403 -515.62403 426.48874 -263.08423 191.00193 1351.5485 -515.62403 0 976100 -515.62903 -515.62903 -17.30115 -43.24354 6.5823551 -15.242266 -515.62903 0 976200 -515.62919 -515.62919 4.7387404 7.727997 3.70083 2.7873944 -515.62919 0 976300 -515.6292 -515.6292 0.43009906 3.488339 -1.1819921 -1.0160497 -515.6292 0 976400 -515.6292 -515.6292 -0.38830034 -0.4220889 -0.43631532 -0.3064968 -515.6292 0 976458 -515.6292 -515.6292 0.034710023 0.037334622 0.016151325 0.050644121 -515.6292 0 Loop time of 0.535789 on 1 procs for 423 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.624025862 -515.629197139 -515.629197139 Force two-norm initial, final = 1.15328 8.27787e-05 Force max component initial, final = 1.06885 4.00463e-05 Final line search alpha, max atom move = 1 4.00463e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41777 | 0.41777 | 0.41777 | 0.0 | 77.97 Neigh | 0.065443 | 0.065443 | 0.065443 | 0.0 | 12.21 Comm | 0.014223 | 0.014223 | 0.014223 | 0.0 | 2.65 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.08 Other | | 0.03781 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 976458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976458 -515.53825 -515.53825 459.83041 -195.61079 190.70785 1384.3942 -515.53825 0 976500 -515.5433 -515.5433 12.951537 80.247814 -24.07897 -17.314233 -515.5433 0 976600 -515.54354 -515.54354 -2.8291081 -3.8787615 -3.641597 -0.96696568 -515.54354 0 976700 -515.54354 -515.54354 -0.040327054 -1.1003901 0.078926837 0.90048206 -515.54354 0 976800 -515.54354 -515.54354 0.020833016 0.0086050218 0.014388988 0.039505038 -515.54354 0 976818 -515.54354 -515.54354 -0.0011706891 -0.0007863284 -0.0014219973 -0.0013037414 -515.54354 0 Loop time of 0.393186 on 1 procs for 360 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 = -515.538247484 -515.543537875 -515.543537875 Force two-norm initial, final = 1.16979 6.04889e-06 Force max component initial, final = 1.09514 1.37342e-06 Final line search alpha, max atom move = 1 1.37342e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31426 | 0.31426 | 0.31426 | 0.0 | 79.93 Neigh | 0.035242 | 0.035242 | 0.035242 | 0.0 | 8.96 Comm | 0.012127 | 0.012127 | 0.012127 | 0.0 | 3.08 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.09 Other | | 0.03113 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 976818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976818 -515.46304 -515.46304 467.8728 -98.54471 181.74881 1320.4143 -515.46304 0 976900 -515.46772 -515.46772 -68.615304 -38.786573 -123.68264 -43.376694 -515.46772 0 977000 -515.46775 -515.46775 1.3992904 0.91264655 -0.34203166 3.6272564 -515.46775 0 977100 -515.46775 -515.46775 0.63958721 1.4706354 -0.47970157 0.92782782 -515.46775 0 977200 -515.46775 -515.46775 0.01350997 0.17640245 -0.10933595 -0.026536596 -515.46775 0 977266 -515.46775 -515.46775 0.034931188 0.040518747 0.027444298 0.036830518 -515.46775 0 Loop time of 0.456752 on 1 procs for 448 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 = -515.463043464 -515.467751796 -515.467751796 Force two-norm initial, final = 1.10664 5.2299e-05 Force max component initial, final = 1.04485 3.20755e-05 Final line search alpha, max atom move = 1 3.20755e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37546 | 0.37546 | 0.37546 | 0.0 | 82.20 Neigh | 0.030668 | 0.030668 | 0.030668 | 0.0 | 6.71 Comm | 0.013584 | 0.013584 | 0.013584 | 0.0 | 2.97 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.09 Other | | 0.03656 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977266 -515.4011 -515.4011 369.64994 -159.61712 131.56069 1137.0063 -515.4011 0 977300 -515.4042 -515.4042 -15.505437 -7.1251093 -48.023317 8.6321159 -515.4042 0 977400 -515.4045 -515.4045 -5.7608232 -20.104058 22.073232 -19.251643 -515.4045 0 977500 -515.40452 -515.40452 0.4048532 0.99300541 -0.94029332 1.1618475 -515.40452 0 977600 -515.40452 -515.40452 0.072026869 -0.028105663 0.15587977 0.088306502 -515.40452 0 977700 -515.40452 -515.40452 -0.014146647 -0.010509445 -0.013754329 -0.018176168 -515.40452 0 977800 -515.40452 -515.40452 -3.8574936e-05 9.1382955e-05 -2.3474918e-05 -0.00018363285 -515.40452 0 977882 -515.40452 -515.40452 -8.6061695e-06 1.1837515e-05 -5.4971984e-05 1.7315961e-05 -515.40452 0 Loop time of 0.61556 on 1 procs for 616 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 = -515.401104321 -515.404516594 -515.404516594 Force two-norm initial, final = 0.954264 4.68241e-08 Force max component initial, final = 0.900011 4.3525e-08 Final line search alpha, max atom move = 1 4.3525e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51266 | 0.51266 | 0.51266 | 0.0 | 83.28 Neigh | 0.034239 | 0.034239 | 0.034239 | 0.0 | 5.56 Comm | 0.017976 | 0.017976 | 0.017976 | 0.0 | 2.92 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.09 Other | | 0.04998 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 977882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977882 -515.3528 -515.3528 329.89035 -70.710277 107.62376 952.75756 -515.3528 0 977900 -515.3548 -515.3548 -232.53421 69.898045 -333.01843 -434.48225 -515.3548 0 978000 -515.35518 -515.35518 5.3861283 6.4284935 7.5602342 2.1696571 -515.35518 0 978100 -515.35518 -515.35518 0.6582473 -1.304133 1.3157148 1.9631602 -515.35518 0 978200 -515.35518 -515.35518 0.35537072 1.347817 -0.12398647 -0.15771837 -515.35518 0 978300 -515.35518 -515.35518 -0.096383654 -0.20172166 0.15996831 -0.24739761 -515.35518 0 978400 -515.35518 -515.35518 -0.0023244106 -0.0075787226 0.0025794121 -0.0019739214 -515.35518 0 978421 -515.35518 -515.35518 0.00089048428 0.0037919857 -0.00082463424 -0.00029589866 -515.35518 0 Loop time of 0.539435 on 1 procs for 539 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 = -515.352795269 -515.355177956 -515.355177956 Force two-norm initial, final = 0.792492 3.34326e-06 Force max component initial, final = 0.754368 3.00324e-06 Final line search alpha, max atom move = 1 3.00324e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45052 | 0.45052 | 0.45052 | 0.0 | 83.52 Neigh | 0.029105 | 0.029105 | 0.029105 | 0.0 | 5.40 Comm | 0.015671 | 0.015671 | 0.015671 | 0.0 | 2.91 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.10 Other | | 0.0435 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 978421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978421 -515.31994 -515.31994 262.33587 25.502672 72.707581 688.79736 -515.31994 0 978500 -515.32119 -515.32119 -7.212243 -4.9407588 5.0527888 -21.748759 -515.32119 0 978600 -515.3212 -515.3212 -1.4734098 -2.6779123 -2.4422667 0.69994966 -515.3212 0 978700 -515.3212 -515.3212 -0.089000729 0.063339028 -0.24839816 -0.081943058 -515.3212 0 978800 -515.3212 -515.3212 -0.24760697 -0.32160104 -0.17934144 -0.24187841 -515.3212 0 978865 -515.3212 -515.3212 -0.0029690693 0.024154014 -0.014048385 -0.019012837 -515.3212 0 Loop time of 0.463308 on 1 procs for 444 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 = -515.319937615 -515.321200312 -515.321200312 Force two-norm initial, final = 0.57202 2.68748e-05 Force max component initial, final = 0.545506 1.91327e-05 Final line search alpha, max atom move = 1 1.91327e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39409 | 0.39409 | 0.39409 | 0.0 | 85.06 Neigh | 0.017656 | 0.017656 | 0.017656 | 0.0 | 3.81 Comm | 0.012954 | 0.012954 | 0.012954 | 0.0 | 2.80 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.09 Other | | 0.0381 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978865 -515.30176 -515.30176 122.35955 -4.5263205 27.836798 343.76818 -515.30176 0 978900 -515.3021 -515.3021 25.046318 29.137054 16.370117 29.631783 -515.3021 0 979000 -515.30213 -515.30213 -0.18165495 -0.13740817 -0.14167661 -0.26588009 -515.30213 0 979100 -515.30213 -515.30213 -0.037134861 -0.0078482628 -0.063573243 -0.039983076 -515.30213 0 979200 -515.30213 -515.30213 -0.033625989 -0.029447009 -0.057939919 -0.013491038 -515.30213 0 979285 -515.30213 -515.30213 -0.0003171382 -0.00025973026 -0.00040289483 -0.00028878951 -515.30213 0 Loop time of 0.41583 on 1 procs for 420 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.301763569 -515.302131614 -515.302131614 Force two-norm initial, final = 0.287458 2.23906e-06 Force max component initial, final = 0.272305 6.85701e-07 Final line search alpha, max atom move = 1 6.85701e-07 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35774 | 0.35774 | 0.35774 | 0.0 | 86.03 Neigh | 0.011263 | 0.011263 | 0.011263 | 0.0 | 2.71 Comm | 0.011443 | 0.011443 | 0.011443 | 0.0 | 2.75 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.10 Other | | 0.03486 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 979285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979285 -515.29588 -515.29588 20.891712 -19.078041 -2.1036851 83.856861 -515.29588 0 979300 -515.2959 -515.2959 -1.4419872 -2.9239963 -0.53496036 -0.86700491 -515.2959 0 979400 -515.2959 -515.2959 0.091244092 0.023451665 0.10989187 0.14038874 -515.2959 0 979500 -515.2959 -515.2959 -0.011213802 0.038694404 -0.050150275 -0.022185533 -515.2959 0 979516 -515.2959 -515.2959 -0.0022710276 -0.0035483315 0.0014848838 -0.004749635 -515.2959 0 Loop time of 0.224059 on 1 procs for 231 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.295877639 -515.29590455 -515.29590455 Force two-norm initial, final = 0.0726406 7.75281e-06 Force max component initial, final = 0.0664308 3.76259e-06 Final line search alpha, max atom move = 1 3.76259e-06 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19444 | 0.19444 | 0.19444 | 0.0 | 86.78 Neigh | 0.0039043 | 0.0039043 | 0.0039043 | 0.0 | 1.74 Comm | 0.0062828 | 0.0062828 | 0.0062828 | 0.0 | 2.80 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.03 Modify | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.10 Other | | 0.01914 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979516 -515.30237 -515.30237 -36.962962 38.921081 -24.028897 -125.78107 -515.30237 0 979600 -515.30242 -515.30242 -6.6992872 -14.683622 -1.6925851 -3.7216542 -515.30242 0 979700 -515.30242 -515.30242 0.63997179 -0.058698576 1.4573252 0.5212888 -515.30242 0 979800 -515.30242 -515.30242 0.28931871 0.24454419 0.55335023 0.070061704 -515.30242 0 979900 -515.30242 -515.30242 0.0038631819 0.003417721 0.0034683818 0.0047034429 -515.30242 0 979947 -515.30242 -515.30242 -0.0017666326 -0.017362763 0.017428326 -0.0053654605 -515.30242 0 Loop time of 0.427838 on 1 procs for 431 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 = -515.302370885 -515.302418889 -515.302418889 Force two-norm initial, final = 0.11054 2.07594e-05 Force max component initial, final = 0.0996447 1.38065e-05 Final line search alpha, max atom move = 1 1.38065e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36611 | 0.36611 | 0.36611 | 0.0 | 85.57 Neigh | 0.013122 | 0.013122 | 0.013122 | 0.0 | 3.07 Comm | 0.012036 | 0.012036 | 0.012036 | 0.0 | 2.81 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.10 Other | | 0.03607 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979947 -515.32154 -515.32154 -128.41945 14.400346 -47.494038 -352.16466 -515.32154 0 980000 -515.32193 -515.32193 -3.3581574 -6.143337 -4.0883873 0.15725219 -515.32193 0 980100 -515.32194 -515.32194 -0.0014152864 -0.12313622 -0.040346921 0.15923728 -515.32194 0 980200 -515.32194 -515.32194 -0.19642295 -0.24568942 -0.074430969 -0.26914845 -515.32194 0 980245 -515.32194 -515.32194 0.021605595 0.026402392 0.012174213 0.026240181 -515.32194 0 Loop time of 0.318537 on 1 procs for 298 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 = -515.321535641 -515.321942226 -515.321942226 Force two-norm initial, final = 0.296369 3.17577e-05 Force max component initial, final = 0.278979 2.09133e-05 Final line search alpha, max atom move = 1 2.09133e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26435 | 0.26435 | 0.26435 | 0.0 | 82.99 Neigh | 0.017746 | 0.017746 | 0.017746 | 0.0 | 5.57 Comm | 0.0093331 | 0.0093331 | 0.0093331 | 0.0 | 2.93 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.10 Other | | 0.02674 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 980245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980245 -515.35548 -515.35548 -212.72091 -2.3714259 -69.306423 -566.48488 -515.35548 0 980300 -515.35653 -515.35653 -2.8317931 -1.6248371 -0.082285277 -6.788257 -515.35653 0 980400 -515.35657 -515.35657 1.2472517 -0.57189844 3.9774903 0.33616326 -515.35657 0 980500 -515.35657 -515.35657 0.18802075 -1.3822926 2.645081 -0.69872616 -515.35657 0 980600 -515.35657 -515.35657 0.032422093 0.066653733 0.028138423 0.0024741228 -515.35657 0 980700 -515.35657 -515.35657 -0.0035551596 0.025578951 -0.0074507549 -0.028793675 -515.35657 0 980800 -515.35657 -515.35657 -4.5716975e-05 -0.0015998821 0.0001427578 0.0013199734 -515.35657 0 980900 -515.35657 -515.35657 1.3567611e-05 4.8344817e-05 5.6756255e-06 -1.3317609e-05 -515.35657 0 981000 -515.35657 -515.35657 8.1697727e-08 2.4307406e-06 -5.9540001e-07 -1.5902474e-06 -515.35657 0 981045 -515.35657 -515.35657 1.3815832e-07 9.3370396e-08 1.5604092e-07 1.6506365e-07 -515.35657 0 Loop time of 0.986247 on 1 procs for 800 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.355483069 -515.356566301 -515.356566301 Force two-norm initial, final = 0.476409 1.95304e-10 Force max component initial, final = 0.448714 1.30748e-10 Final line search alpha, max atom move = 1 1.30748e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84182 | 0.84182 | 0.84182 | 0.0 | 85.36 Neigh | 0.03043 | 0.03043 | 0.03043 | 0.0 | 3.09 Comm | 0.024117 | 0.024117 | 0.024117 | 0.0 | 2.45 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.09 Other | | 0.08882 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981045 -515.40377 -515.40377 -243.15339 88.740212 -86.936023 -731.26435 -515.40377 0 981100 -515.40555 -515.40555 43.611264 121.84341 -49.557185 58.547564 -515.40555 0 981200 -515.40563 -515.40563 -0.055120263 2.7189594 -0.85476779 -2.0295524 -515.40563 0 981300 -515.40563 -515.40563 0.45418915 -0.25043631 1.4335521 0.17945171 -515.40563 0 981400 -515.40563 -515.40563 0.13095724 -0.035705632 0.24533358 0.18324379 -515.40563 0 981498 -515.40563 -515.40563 0.025557692 0.030513215 0.02645387 0.019705991 -515.40563 0 Loop time of 0.541455 on 1 procs for 453 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.403772875 -515.405632083 -515.405632083 Force two-norm initial, final = 0.619586 3.87291e-05 Force max component initial, final = 0.579138 2.41596e-05 Final line search alpha, max atom move = 1 2.41596e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4307 | 0.4307 | 0.4307 | 0.0 | 79.54 Neigh | 0.045841 | 0.045841 | 0.045841 | 0.0 | 8.47 Comm | 0.017344 | 0.017344 | 0.017344 | 0.0 | 3.20 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.10 Other | | 0.04694 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 89 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981498 -515.46465 -515.46465 -268.17681 168.01128 -103.12187 -869.41983 -515.46465 0 981500 -515.46481 -515.46481 -142.85998 -244.99574 -202.32037 18.73616 -515.46481 0 981600 -515.46734 -515.46734 -2.1356924 -9.5234996 1.5548457 1.5615767 -515.46734 0 981700 -515.46736 -515.46736 -0.36545966 -0.56228882 -1.3436166 0.80952649 -515.46736 0 981800 -515.46736 -515.46736 -0.4253305 -0.11674271 -0.51863889 -0.64060992 -515.46736 0 981900 -515.46736 -515.46736 0.35169126 0.42948737 0.18882172 0.43676468 -515.46736 0 982000 -515.46736 -515.46736 0.074907157 -0.052462782 0.20057566 0.076608596 -515.46736 0 982100 -515.46736 -515.46736 0.4192193 0.22201118 0.71160604 0.32404067 -515.46736 0 982200 -515.46736 -515.46736 0.07447643 0.14097177 0.020307755 0.062149766 -515.46736 0 982300 -515.46736 -515.46736 0.0047741328 -0.011161617 0.0033749892 0.022109026 -515.46736 0 982400 -515.46736 -515.46736 1.8482787e-05 -6.6913067e-05 2.2439651e-05 9.9921776e-05 -515.46736 0 982422 -515.46736 -515.46736 2.4250694e-05 -0.00017438508 -8.3301673e-07 0.00024797018 -515.46736 0 Loop time of 1.04706 on 1 procs for 924 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 = -515.464651456 -515.467360062 -515.467360062 Force two-norm initial, final = 0.744818 2.41805e-07 Force max component initial, final = 0.688416 1.96358e-07 Final line search alpha, max atom move = 1 1.96358e-07 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89677 | 0.89677 | 0.89677 | 0.0 | 85.65 Neigh | 0.029488 | 0.029488 | 0.029488 | 0.0 | 2.82 Comm | 0.028951 | 0.028951 | 0.028951 | 0.0 | 2.76 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.10 Other | | 0.0906 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982422 -515.53676 -515.53676 -351.74308 102.28866 -145.76223 -1011.7557 -515.53676 0 982500 -515.5405 -515.5405 16.180989 5.4206997 13.529675 29.592591 -515.5405 0 982600 -515.54053 -515.54053 0.14035955 -0.1033046 0.1818102 0.34257303 -515.54053 0 982700 -515.54053 -515.54053 0.0037132393 -0.0005925775 -0.0038255382 0.015557834 -515.54053 0 982710 -515.54053 -515.54053 -0.096067438 -0.15151206 -0.087598455 -0.049091799 -515.54053 0 Loop time of 0.359525 on 1 procs for 288 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.536757141 -515.540532952 -515.540532952 Force two-norm initial, final = 0.860176 0.000155919 Force max component initial, final = 0.800939 0.000119899 Final line search alpha, max atom move = 1 0.000119899 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28 | 0.28 | 0.28 | 0.0 | 77.88 Neigh | 0.037348 | 0.037348 | 0.037348 | 0.0 | 10.39 Comm | 0.015148 | 0.015148 | 0.015148 | 0.0 | 4.21 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.09 Other | | 0.02664 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 79 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 : 982710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982710 -515.61811 -515.61811 -336.06206 187.82075 -150.28822 -1045.7187 -515.61811 0 982800 -515.62221 -515.62221 37.726409 43.186847 37.324933 32.667446 -515.62221 0 982900 -515.62229 -515.62229 -7.2918832 -15.055373 3.7754739 -10.59575 -515.62229 0 983000 -515.62229 -515.62229 0.14807009 -0.038437685 0.55378325 -0.071135291 -515.62229 0 983100 -515.62229 -515.62229 0.17398476 0.19620714 0.11686111 0.20888603 -515.62229 0 983200 -515.62229 -515.62229 0.0045640196 0.0051478127 0.0025571827 0.0059870634 -515.62229 0 983221 -515.62229 -515.62229 -0.00012280031 -2.1687773e-05 -0.00028180989 -6.4903268e-05 -515.62229 0 Loop time of 0.597576 on 1 procs for 511 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 = -515.618113044 -515.622294425 -515.622294425 Force two-norm initial, final = 0.899405 5.82901e-07 Force max component initial, final = 0.827589 2.22974e-07 Final line search alpha, max atom move = 1 2.22974e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44854 | 0.44854 | 0.44854 | 0.0 | 75.06 Neigh | 0.081682 | 0.081682 | 0.081682 | 0.0 | 13.67 Comm | 0.020099 | 0.020099 | 0.020099 | 0.0 | 3.36 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.09 Other | | 0.04658 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 174 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 : 983221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983221 -515.70192 -515.70192 -307.92569 248.48113 -147.2929 -1024.9653 -515.70192 0 983300 -515.70608 -515.70608 -20.892948 -9.6400221 -28.789705 -24.249115 -515.70608 0 983400 -515.70618 -515.70618 5.4582421 4.1043545 5.7108684 6.5595034 -515.70618 0 983500 -515.70618 -515.70618 6.028241 10.913094 6.9650668 0.20656259 -515.70618 0 983600 -515.70618 -515.70618 2.1320409 2.201597 2.3963497 1.7981761 -515.70618 0 983700 -515.70618 -515.70618 -0.032718954 -0.010298865 0.27879878 -0.36665677 -515.70618 0 983800 -515.70618 -515.70618 0.028012263 -0.075500251 -0.016803037 0.17634008 -515.70618 0 983889 -515.70618 -515.70618 -0.023091697 -0.021946845 0.02898772 -0.076315967 -515.70618 0 Loop time of 1.09281 on 1 procs for 668 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.701923216 -515.70618018 -515.70618018 Force two-norm initial, final = 0.891973 0.000105694 Force max component initial, final = 0.810941 6.0387e-05 Final line search alpha, max atom move = 1 6.0387e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92203 | 0.92203 | 0.92203 | 0.0 | 84.37 Neigh | 0.060633 | 0.060633 | 0.060633 | 0.0 | 5.55 Comm | 0.036772 | 0.036772 | 0.036772 | 0.0 | 3.36 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.06 Other | | 0.07255 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983889 -515.78192 -515.78192 -315.72272 249.50955 -138.30692 -1058.3708 -515.78192 0 983900 -515.78481 -515.78481 86.137238 52.733549 42.623929 163.05424 -515.78481 0 984000 -515.7857 -515.7857 -66.423855 -66.340655 -50.263912 -82.666999 -515.7857 0 984100 -515.78574 -515.78574 1.2959724 3.6830594 1.7507123 -1.5458544 -515.78574 0 984200 -515.78574 -515.78574 0.88915441 -0.055816976 1.7054954 1.0177848 -515.78574 0 984300 -515.78574 -515.78574 0.099200835 0.21894332 0.38526976 -0.30661057 -515.78574 0 984400 -515.78574 -515.78574 0.10617935 0.065775897 0.3362622 -0.083500034 -515.78574 0 984500 -515.78574 -515.78574 0.0061374741 0.0086597183 0.016573451 -0.0068207467 -515.78574 0 984600 -515.78574 -515.78574 6.4458538e-05 0.00010215221 2.836037e-05 6.2863032e-05 -515.78574 0 984646 -515.78574 -515.78574 -0.0005298937 -0.00021194604 -0.0009429552 -0.00043477987 -515.78574 0 Loop time of 0.81318 on 1 procs for 757 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 = -515.781915656 -515.785740131 -515.785740131 Force two-norm initial, final = 0.908916 8.39825e-07 Force max component initial, final = 0.837139 7.45697e-07 Final line search alpha, max atom move = 1 7.45697e-07 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64626 | 0.64626 | 0.64626 | 0.0 | 79.47 Neigh | 0.076961 | 0.076961 | 0.076961 | 0.0 | 9.46 Comm | 0.024415 | 0.024415 | 0.024415 | 0.0 | 3.00 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.10 Other | | 0.06461 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 149 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 : 984646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984646 -515.84775 -515.84775 -248.52261 244.13012 -112.27824 -877.41973 -515.84775 0 984700 -515.84996 -515.84996 -44.98938 -116.16111 -112.04942 93.242397 -515.84996 0 984800 -515.85011 -515.85011 -1.0882415 0.34772909 0.070458346 -3.682912 -515.85011 0 984900 -515.85011 -515.85011 0.59331327 0.54993636 0.77022897 0.45977448 -515.85011 0 985000 -515.85011 -515.85011 -0.38167199 -0.092194264 -0.83805036 -0.21477134 -515.85011 0 985100 -515.85011 -515.85011 -0.0072864608 -0.0090979995 -0.0063678797 -0.0063935033 -515.85011 0 985158 -515.85011 -515.85011 -0.00025811606 -0.00059610991 -0.00056256673 0.00038432846 -515.85011 0 Loop time of 0.535183 on 1 procs for 512 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.847746184 -515.850111874 -515.850111874 Force two-norm initial, final = 0.756325 1.38794e-06 Force max component initial, final = 0.693833 4.71211e-07 Final line search alpha, max atom move = 1 4.71211e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4293 | 0.4293 | 0.4293 | 0.0 | 80.22 Neigh | 0.045321 | 0.045321 | 0.045321 | 0.0 | 8.47 Comm | 0.01672 | 0.01672 | 0.01672 | 0.0 | 3.12 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.09 Other | | 0.04322 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985158 -515.88623 -515.88623 -174.71934 149.24454 -131.09162 -542.31094 -515.88623 0 985200 -515.88699 -515.88699 -13.405538 -31.491709 86.585095 -95.310001 -515.88699 0 985300 -515.88703 -515.88703 -0.79216789 -1.4376099 -2.7016276 1.7627338 -515.88703 0 985400 -515.88703 -515.88703 -0.52314608 0.6970116 -2.6008709 0.33442103 -515.88703 0 985500 -515.88703 -515.88703 0.77478066 1.3166287 0.1956162 0.81209713 -515.88703 0 985600 -515.88703 -515.88703 0.0016345727 0.0037661087 0.022309118 -0.021171508 -515.88703 0 985699 -515.88703 -515.88703 -0.0065668107 -0.0083926544 -0.0052033268 -0.0061044508 -515.88703 0 Loop time of 0.592834 on 1 procs for 541 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.886232704 -515.887033851 -515.887033851 Force two-norm initial, final = 0.472546 9.28885e-06 Force max component initial, final = 0.428763 6.6338e-06 Final line search alpha, max atom move = 1 6.6338e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48022 | 0.48022 | 0.48022 | 0.0 | 81.00 Neigh | 0.027645 | 0.027645 | 0.027645 | 0.0 | 4.66 Comm | 0.015836 | 0.015836 | 0.015836 | 0.0 | 2.67 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.09 Other | | 0.06852 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 985699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985699 -515.88742 -515.88742 -17.578111 75.700464 -93.681798 -34.752999 -515.88742 0 985700 -515.88742 -515.88742 22.954967 34.647261 11.192385 23.025254 -515.88742 0 985800 -515.88742 -515.88742 0.051381844 -1.265536 0.50992576 0.90975577 -515.88742 0 985900 -515.88742 -515.88742 -0.3482603 -0.59274177 -0.34639917 -0.10563995 -515.88742 0 986000 -515.88742 -515.88742 -0.13040748 -0.083949271 -0.2448165 -0.062456679 -515.88742 0 986100 -515.88742 -515.88742 0.016719797 0.017141496 0.017713775 0.015304121 -515.88742 0 986109 -515.88742 -515.88742 0.0022009709 -0.0094175216 -0.015465048 0.031485482 -515.88742 0 Loop time of 0.417483 on 1 procs for 410 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 = -515.887416559 -515.887422376 -515.887422376 Force two-norm initial, final = 0.0995631 2.88613e-05 Force max component initial, final = 0.0740582 2.48902e-05 Final line search alpha, max atom move = 1 2.48902e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3687 | 0.3687 | 0.3687 | 0.0 | 88.31 Neigh | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.19 Comm | 0.011084 | 0.011084 | 0.011084 | 0.0 | 2.65 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.10 Other | | 0.03641 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986109 -515.84878 -515.84878 160.14827 -0.23303105 -32.340054 513.01789 -515.84878 0 986200 -515.84969 -515.84969 -11.963118 -17.656532 -5.4350175 -12.797804 -515.84969 0 986300 -515.84969 -515.84969 -0.81758522 -0.99295262 -0.80472588 -0.65507716 -515.84969 0 986400 -515.84969 -515.84969 1.5049741 1.2286946 2.0517169 1.2345108 -515.84969 0 986500 -515.84969 -515.84969 0.0031960624 0.0069561886 0.0028117288 -0.00017973037 -515.84969 0 986600 -515.84969 -515.84969 -3.4633956e-05 0.00068408894 -0.00029280138 -0.00049518943 -515.84969 0 986700 -515.84969 -515.84969 -1.9036341e-07 -5.5972391e-07 2.6921053e-07 -2.8057686e-07 -515.84969 0 986715 -515.84969 -515.84969 4.1800423e-09 -8.3857124e-08 -5.0951089e-07 6.0590814e-07 -515.84969 0 Loop time of 0.61771 on 1 procs for 606 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.848776692 -515.849692656 -515.849692656 Force two-norm initial, final = 0.432693 9.26817e-10 Force max component initial, final = 0.405552 4.78954e-10 Final line search alpha, max atom move = 1 4.78954e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52816 | 0.52816 | 0.52816 | 0.0 | 85.50 Neigh | 0.020903 | 0.020903 | 0.020903 | 0.0 | 3.38 Comm | 0.017155 | 0.017155 | 0.017155 | 0.0 | 2.78 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.10 Other | | 0.05079 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986715 -515.77627 -515.77627 320.81069 -74.175198 28.187098 1008.4202 -515.77627 0 986800 -515.77944 -515.77944 -4.7986514 -12.793558 7.1054087 -8.7078055 -515.77944 0 986900 -515.77945 -515.77945 -2.3072095 -3.3276684 -0.22374969 -3.3702103 -515.77945 0 987000 -515.77945 -515.77945 0.25781974 0.43940731 0.3372635 -0.0032115993 -515.77945 0 987100 -515.77945 -515.77945 0.0062200761 -0.15691055 0.2647878 -0.089217015 -515.77945 0 987200 -515.77945 -515.77945 0.0045883605 -0.015916854 0.031814513 -0.0021325775 -515.77945 0 987274 -515.77945 -515.77945 0.00097111856 -0.00096455306 0.0017609219 0.0021169869 -515.77945 0 Loop time of 1.13029 on 1 procs for 559 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.776269786 -515.779450107 -515.779450107 Force two-norm initial, final = 0.845654 2.31714e-06 Force max component initial, final = 0.797261 1.67352e-06 Final line search alpha, max atom move = 1 1.67352e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9707 | 0.9707 | 0.9707 | 0.0 | 85.88 Neigh | 0.048508 | 0.048508 | 0.048508 | 0.0 | 4.29 Comm | 0.036102 | 0.036102 | 0.036102 | 0.0 | 3.19 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.05 Other | | 0.07432 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 987274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987274 -515.68142 -515.68142 438.42514 -130.03126 76.261326 1369.0454 -515.68142 0 987300 -515.68657 -515.68657 -35.853483 -87.42515 -11.638859 -8.49644 -515.68657 0 987400 -515.68707 -515.68707 -12.430002 -19.1746 -16.288146 -1.8272615 -515.68707 0 987500 -515.68708 -515.68708 0.15750887 0.062660924 0.065606351 0.34425934 -515.68708 0 987600 -515.68708 -515.68708 0.0079237212 0.0025914799 0.093936376 -0.072756692 -515.68708 0 987700 -515.68708 -515.68708 -0.00020532427 -0.00017925953 -0.00024003069 -0.0001966826 -515.68708 0 987777 -515.68708 -515.68708 8.4849962e-07 8.9196768e-07 9.799539e-07 6.7357728e-07 -515.68708 0 Loop time of 0.650021 on 1 procs for 503 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.68141883 -515.687079695 -515.687079695 Force two-norm initial, final = 1.14901 1.18363e-09 Force max component initial, final = 1.0826 7.75114e-10 Final line search alpha, max atom move = 1 7.75114e-10 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52182 | 0.52182 | 0.52182 | 0.0 | 80.28 Neigh | 0.056812 | 0.056812 | 0.056812 | 0.0 | 8.74 Comm | 0.015903 | 0.015903 | 0.015903 | 0.0 | 2.45 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.08 Other | | 0.0549 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 987777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987777 -515.57693 -515.57693 499.60601 -156.87954 105.6565 1550.0411 -515.57693 0 987800 -515.58346 -515.58346 -230.65046 -402.82688 159.11454 -448.23903 -515.58346 0 987900 -515.58421 -515.58421 7.0521091 46.850369 7.9007271 -33.594768 -515.58421 0 988000 -515.58423 -515.58423 -0.53091439 1.1329472 -0.94876757 -1.7769228 -515.58423 0 988100 -515.58423 -515.58423 -0.42144231 -0.3285865 0.7697921 -1.7055325 -515.58423 0 988200 -515.58423 -515.58423 -0.1149533 0.057712212 -0.40544852 0.0028763999 -515.58423 0 988300 -515.58423 -515.58423 -0.086887587 -0.19920859 -0.20932286 0.14786869 -515.58423 0 988400 -515.58423 -515.58423 -0.024582191 -0.0074584581 -0.039435911 -0.026852203 -515.58423 0 988500 -515.58423 -515.58423 1.4682522e-05 -0.00074087855 -0.00069049941 0.0014754255 -515.58423 0 988600 -515.58423 -515.58423 -1.9951806e-06 -2.0479989e-06 -2.1893465e-06 -1.7481966e-06 -515.58423 0 988631 -515.58423 -515.58423 -2.1184963e-08 -2.1808812e-08 -2.1493966e-08 -2.025211e-08 -515.58423 0 Loop time of 0.850558 on 1 procs for 854 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 = -515.576933942 -515.584234119 -515.584234119 Force two-norm initial, final = 1.30253 3.92265e-11 Force max component initial, final = 1.22608 1.72597e-11 Final line search alpha, max atom move = 1 1.72597e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70951 | 0.70951 | 0.70951 | 0.0 | 83.42 Neigh | 0.044914 | 0.044914 | 0.044914 | 0.0 | 5.28 Comm | 0.024867 | 0.024867 | 0.024867 | 0.0 | 2.92 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.10 Other | | 0.07028 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 988631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988631 -515.47344 -515.47344 521.67622 -154.14634 113.74938 1605.4256 -515.47344 0 988700 -515.48106 -515.48106 28.30227 -8.1682212 -131.17834 224.25337 -515.48106 0 988800 -515.48121 -515.48121 -1.919614 -3.5712486 -1.5675511 -0.62004249 -515.48121 0 988900 -515.48121 -515.48121 3.7700041 7.8698116 1.7943659 1.6458349 -515.48121 0 989000 -515.48122 -515.48122 -2.964349 -7.8168835 1.3705018 -2.4466654 -515.48122 0 989100 -515.48122 -515.48122 -0.32809425 -0.15844671 -0.64915436 -0.17668166 -515.48122 0 989200 -515.48122 -515.48122 -0.10989629 -0.21936325 -0.028573054 -0.081752584 -515.48122 0 989300 -515.48122 -515.48122 -0.17404037 0.094164329 -0.43740677 -0.17887866 -515.48122 0 989359 -515.48122 -515.48122 0.011876686 0.0073190598 0.0027078402 0.025603159 -515.48122 0 Loop time of 0.765037 on 1 procs for 728 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 = -515.473437613 -515.481216161 -515.481216161 Force two-norm initial, final = 1.34723 2.32529e-05 Force max component initial, final = 1.27034 2.02572e-05 Final line search alpha, max atom move = 1 2.02572e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61541 | 0.61541 | 0.61541 | 0.0 | 80.44 Neigh | 0.064979 | 0.064979 | 0.064979 | 0.0 | 8.49 Comm | 0.023264 | 0.023264 | 0.023264 | 0.0 | 3.04 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.09 Other | | 0.06052 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 150 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 : 989359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989359 -515.52907 -515.52907 -320.14214 -99.728188 17.806558 -878.5048 -515.52907 0 989400 -515.53115 -515.53115 93.887087 21.520284 25.292223 234.84876 -515.53115 0 989500 -515.53124 -515.53124 -0.67180062 -2.4447655 -1.1900163 1.6193799 -515.53124 0 989600 -515.53124 -515.53124 -0.0013564606 -0.133279 0.51394908 -0.38473947 -515.53124 0 989700 -515.53124 -515.53124 -0.0073528703 -0.054266978 0.063293496 -0.031085129 -515.53124 0 989765 -515.53124 -515.53124 0.0067099184 -0.034614394 -0.004085371 0.05882952 -515.53124 0 Loop time of 0.418011 on 1 procs for 406 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.529065615 -515.531238847 -515.531238847 Force two-norm initial, final = 0.728969 5.54045e-05 Force max component initial, final = 0.695415 4.65706e-05 Final line search alpha, max atom move = 1 4.65706e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33884 | 0.33884 | 0.33884 | 0.0 | 81.06 Neigh | 0.032413 | 0.032413 | 0.032413 | 0.0 | 7.75 Comm | 0.012655 | 0.012655 | 0.012655 | 0.0 | 3.03 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.09 Other | | 0.03362 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 989765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989765 -515.43062 -515.43062 481.44002 -170.63487 98.511483 1516.4434 -515.43062 0 989800 -515.43676 -515.43676 99.329934 55.91366 -45.273056 287.3492 -515.43676 0 989900 -515.43729 -515.43729 1.8693663 2.6068374 2.0570898 0.94417154 -515.43729 0 990000 -515.43729 -515.43729 0.20278562 -0.085055307 1.2457871 -0.55237494 -515.43729 0 990100 -515.43729 -515.43729 0.034806763 -0.26320414 0.60762934 -0.24000491 -515.43729 0 990200 -515.43729 -515.43729 -0.22409417 -0.15489634 -0.1063122 -0.41107396 -515.43729 0 990300 -515.43729 -515.43729 -0.048165214 -0.21663993 -0.040572372 0.11271666 -515.43729 0 990400 -515.43729 -515.43729 -0.025698966 -0.045536821 -0.015597944 -0.015962134 -515.43729 0 990417 -515.43729 -515.43729 0.033523918 0.011192462 0.04812863 0.041250664 -515.43729 0 Loop time of 0.658438 on 1 procs for 652 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 = -515.430615819 -515.437290378 -515.437290378 Force two-norm initial, final = 1.27094 5.91023e-05 Force max component initial, final = 1.20012 3.81021e-05 Final line search alpha, max atom move = 1 3.81021e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54661 | 0.54661 | 0.54661 | 0.0 | 83.02 Neigh | 0.037731 | 0.037731 | 0.037731 | 0.0 | 5.73 Comm | 0.019522 | 0.019522 | 0.019522 | 0.0 | 2.96 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.09 Other | | 0.05384 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 990417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990417 -515.34948 -515.34948 453.57222 -141.2691 93.080367 1408.9054 -515.34948 0 990500 -515.35506 -515.35506 4.600548 11.285394 6.9134605 -4.3972106 -515.35506 0 990600 -515.35516 -515.35516 0.45287979 -0.97644053 1.2565354 1.0785445 -515.35516 0 990700 -515.35516 -515.35516 -0.27086255 2.1433929 -1.7154379 -1.2405427 -515.35516 0 990800 -515.35516 -515.35516 0.035282622 0.068076132 0.0018207778 0.035950957 -515.35516 0 990873 -515.35516 -515.35516 -0.00046366386 -0.00028443233 -0.00022069739 -0.00088586186 -515.35516 0 Loop time of 0.465595 on 1 procs for 456 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 = -515.349478541 -515.355156602 -515.355156602 Force two-norm initial, final = 1.17749 1.06101e-06 Force max component initial, final = 1.11542 7.0127e-07 Final line search alpha, max atom move = 1 7.0127e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37959 | 0.37959 | 0.37959 | 0.0 | 81.53 Neigh | 0.035037 | 0.035037 | 0.035037 | 0.0 | 7.53 Comm | 0.013897 | 0.013897 | 0.013897 | 0.0 | 2.98 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.10 Other | | 0.03655 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 77 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990873 -515.28177 -515.28177 365.10377 -163.49531 61.718429 1197.0882 -515.28177 0 990900 -515.28536 -515.28536 -47.69188 -106.40771 -29.910273 -6.7576603 -515.28536 0 991000 -515.28574 -515.28574 -2.0335631 0.60088589 -3.3387619 -3.3628132 -515.28574 0 991100 -515.28574 -515.28574 0.56797909 -0.002173478 1.0283444 0.67776632 -515.28574 0 991200 -515.28574 -515.28574 0.33195026 0.14463587 0.52087793 0.33033698 -515.28574 0 991300 -515.28574 -515.28574 0.016700392 -0.068648709 0.090223352 0.028526535 -515.28574 0 991400 -515.28574 -515.28574 0.0023274726 0.013882831 -0.0058630358 -0.0010373773 -515.28574 0 991425 -515.28574 -515.28574 -0.0076414382 0.0043519884 -0.0023238373 -0.024952466 -515.28574 0 Loop time of 0.559053 on 1 procs for 552 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.281769883 -515.285743818 -515.285743818 Force two-norm initial, final = 1.00302 2.64965e-05 Force max component initial, final = 0.948054 1.976e-05 Final line search alpha, max atom move = 1 1.976e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4733 | 0.4733 | 0.4733 | 0.0 | 84.66 Neigh | 0.022755 | 0.022755 | 0.022755 | 0.0 | 4.07 Comm | 0.01595 | 0.01595 | 0.01595 | 0.0 | 2.85 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.10 Other | | 0.04638 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991425 -515.22709 -515.22709 287.80562 -94.481141 37.17163 920.72636 -515.22709 0 991500 -515.2296 -515.2296 -74.935791 -92.521583 -6.7675071 -125.51828 -515.2296 0 991600 -515.22963 -515.22963 -1.4860337 -0.80164826 -0.41836183 -3.2380911 -515.22963 0 991700 -515.22963 -515.22963 -0.86892919 0.16537297 -2.0401083 -0.73205224 -515.22963 0 991800 -515.22963 -515.22963 0.6045573 1.4814063 0.19667712 0.13558849 -515.22963 0 991900 -515.22963 -515.22963 0.064972649 0.017960295 0.10525063 0.071707018 -515.22963 0 992000 -515.22963 -515.22963 0.12516641 0.27657148 0.029184354 0.069743388 -515.22963 0 992100 -515.22963 -515.22963 0.074015256 -0.029321205 0.058018536 0.19334844 -515.22963 0 992119 -515.22963 -515.22963 -0.0088974694 -0.0066744242 -0.011127037 -0.0088909469 -515.22963 0 Loop time of 0.714367 on 1 procs for 694 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 = -515.227088798 -515.229631199 -515.229631199 Force two-norm initial, final = 0.771669 2.04091e-05 Force max component initial, final = 0.729383 8.81669e-06 Final line search alpha, max atom move = 1 8.81669e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6017 | 0.6017 | 0.6017 | 0.0 | 84.23 Neigh | 0.032052 | 0.032052 | 0.032052 | 0.0 | 4.49 Comm | 0.0204 | 0.0204 | 0.0204 | 0.0 | 2.86 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.10 Other | | 0.05936 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992119 -515.18659 -515.18659 233.29795 -11.6271 23.080474 688.44047 -515.18659 0 992200 -515.18806 -515.18806 -11.365958 -17.03622 -0.99900784 -16.062648 -515.18806 0 992300 -515.18807 -515.18807 1.3120982 2.3533347 1.0361643 0.54679553 -515.18807 0 992400 -515.18807 -515.18807 0.35540995 -0.47888204 1.5442933 0.00081861958 -515.18807 0 992500 -515.18807 -515.18807 0.028789084 -0.04732717 0.061750309 0.071944114 -515.18807 0 992600 -515.18807 -515.18807 -0.0021237423 -0.0018878374 -0.0019052867 -0.0025781029 -515.18807 0 992700 -515.18807 -515.18807 -0.00010567767 -0.00038550647 0.0002904332 -0.00022195972 -515.18807 0 992761 -515.18807 -515.18807 1.5870282e-05 -1.354864e-05 1.6882873e-05 4.4276613e-05 -515.18807 0 Loop time of 0.646781 on 1 procs for 642 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.186594383 -515.188072935 -515.188072935 Force two-norm initial, final = 0.575319 3.9826e-08 Force max component initial, final = 0.545494 3.50826e-08 Final line search alpha, max atom move = 1 3.50826e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54789 | 0.54789 | 0.54789 | 0.0 | 84.71 Neigh | 0.025613 | 0.025613 | 0.025613 | 0.0 | 3.96 Comm | 0.018441 | 0.018441 | 0.018441 | 0.0 | 2.85 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.10 Other | | 0.0541 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 992761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992761 -515.1613 -515.1613 177.208 59.414054 11.578257 460.63169 -515.1613 0 992800 -515.16194 -515.16194 2.1076108 -1.7331579 -2.0442255 10.100216 -515.16194 0 992900 -515.16198 -515.16198 0.48403245 0.61398324 0.35129942 0.48681467 -515.16198 0 993000 -515.16198 -515.16198 0.25547591 0.032199671 0.77640698 -0.042178918 -515.16198 0 993100 -515.16198 -515.16198 0.25641117 0.55112628 -0.29967004 0.51777727 -515.16198 0 993200 -515.16198 -515.16198 0.0014014076 -0.00090398167 0.0033218691 0.0017863353 -515.16198 0 993300 -515.16198 -515.16198 0.00027178053 0.00025059182 0.0003240599 0.00024068988 -515.16198 0 993310 -515.16198 -515.16198 0.0001095206 0.00036179914 5.3107211e-05 -8.634456e-05 -515.16198 0 Loop time of 0.560433 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 = -515.161301896 -515.161982605 -515.161982605 Force two-norm initial, final = 0.388216 3.01365e-07 Force max component initial, final = 0.365056 2.86763e-07 Final line search alpha, max atom move = 1 2.86763e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47032 | 0.47032 | 0.47032 | 0.0 | 83.92 Neigh | 0.025371 | 0.025371 | 0.025371 | 0.0 | 4.53 Comm | 0.016246 | 0.016246 | 0.016246 | 0.0 | 2.90 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.10 Other | | 0.04783 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 993310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993310 -515.14953 -515.14953 50.154976 -42.223855 -1.7415539 194.43034 -515.14953 0 993400 -515.14966 -515.14966 -1.68355 -0.30669985 -3.4625038 -1.2814462 -515.14966 0 993500 -515.14966 -515.14966 -0.37368483 -0.27040137 -0.090119477 -0.76053364 -515.14966 0 993600 -515.14966 -515.14966 -0.042814934 0.031055199 -0.1997005 0.040200499 -515.14966 0 993700 -515.14966 -515.14966 9.5491733e-05 -0.0093422471 0.010844561 -0.0012158383 -515.14966 0 993800 -515.14966 -515.14966 2.9792456e-07 5.3110255e-06 1.1384831e-06 -5.5557349e-06 -515.14966 0 993900 -515.14966 -515.14966 -4.5491992e-08 -9.6534201e-08 -4.568055e-08 5.7387741e-09 -515.14966 0 993936 -515.14966 -515.14966 -8.0259035e-09 -2.4282606e-08 -2.3846382e-08 2.4051278e-08 -515.14966 0 Loop time of 0.61435 on 1 procs for 626 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.149533542 -515.149661213 -515.149661213 Force two-norm initial, final = 0.166469 3.76382e-11 Force max component initial, final = 0.154109 1.9248e-11 Final line search alpha, max atom move = 1 1.9248e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53186 | 0.53186 | 0.53186 | 0.0 | 86.57 Neigh | 0.012776 | 0.012776 | 0.012776 | 0.0 | 2.08 Comm | 0.016967 | 0.016967 | 0.016967 | 0.0 | 2.76 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.10 Other | | 0.05205 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 993936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993936 -515.15003 -515.15003 -7.1119789 10.854803 -11.950084 -20.240656 -515.15003 0 994000 -515.15003 -515.15003 0.83205393 -0.2361585 1.1014787 1.6308416 -515.15003 0 994098 -515.15003 -515.15003 -0.033259759 -0.018498606 -0.064023717 -0.017256955 -515.15003 0 Loop time of 0.155456 on 1 procs for 162 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 = -515.150028733 -515.15002962 -515.15002962 Force two-norm initial, final = 0.0208343 5.78726e-05 Force max component initial, final = 0.0160439 5.07488e-05 Final line search alpha, max atom move = 1 5.07488e-05 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13583 | 0.13583 | 0.13583 | 0.0 | 87.38 Neigh | 0.002465 | 0.002465 | 0.002465 | 0.0 | 1.59 Comm | 0.0042048 | 0.0042048 | 0.0042048 | 0.0 | 2.70 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.11 Other | | 0.01278 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994098 -515.16294 -515.16294 -62.875537 63.109445 -21.845397 -229.89066 -515.16294 0 994100 -515.16295 -515.16295 -36.413661 -57.775077 -49.303157 -2.1627483 -515.16295 0 994200 -515.16311 -515.16311 2.3495622 6.9799198 2.4723639 -2.4035971 -515.16311 0 994300 -515.16311 -515.16311 0.068437485 -0.60948042 -0.98637538 1.8011683 -515.16311 0 994400 -515.16311 -515.16311 -0.0026646223 -0.10745358 -0.67231944 0.77177915 -515.16311 0 994500 -515.16311 -515.16311 -0.091002756 -0.071855463 -0.097035486 -0.10411732 -515.16311 0 994600 -515.16311 -515.16311 -0.0013347151 -0.0011799097 -0.001357188 -0.0014670477 -515.16311 0 994700 -515.16311 -515.16311 -0.00012881026 -0.00021512825 -0.00010558821 -6.5714296e-05 -515.16311 0 994800 -515.16311 -515.16311 -3.3477375e-06 -7.0578317e-06 1.748618e-06 -4.7339989e-06 -515.16311 0 994880 -515.16311 -515.16311 1.6347026e-08 -7.5927658e-08 -3.6909942e-08 1.6187868e-07 -515.16311 0 Loop time of 0.792335 on 1 procs for 782 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 = -515.162937489 -515.163106703 -515.163106703 Force two-norm initial, final = 0.198771 1.50408e-10 Force max component initial, final = 0.182223 1.28316e-10 Final line search alpha, max atom move = 1 1.28316e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69176 | 0.69176 | 0.69176 | 0.0 | 87.31 Neigh | 0.011595 | 0.011595 | 0.011595 | 0.0 | 1.46 Comm | 0.021397 | 0.021397 | 0.021397 | 0.0 | 2.70 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.10 Other | | 0.06663 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994880 -515.18955 -515.18955 -188.51872 -49.723386 -33.610888 -482.2219 -515.18955 0 994900 -515.19022 -515.19022 -120.15855 -204.28856 -42.683406 -113.5037 -515.19022 0 995000 -515.19032 -515.19032 0.43061848 0.18494917 -2.0761689 3.1830752 -515.19032 0 995100 -515.19032 -515.19032 0.35482558 -0.48224431 0.80150529 0.74521575 -515.19032 0 995200 -515.19032 -515.19032 0.31500373 -0.053055887 0.27051078 0.72755631 -515.19032 0 995300 -515.19032 -515.19032 0.00042966084 0.0012869121 0.0017660927 -0.0017640223 -515.19032 0 995400 -515.19032 -515.19032 0.00024841375 0.0001188793 0.00038905787 0.00023730407 -515.19032 0 995500 -515.19032 -515.19032 1.3610877e-06 -1.307474e-05 1.6521716e-05 6.3628713e-07 -515.19032 0 995568 -515.19032 -515.19032 2.2265874e-08 5.9434839e-08 -8.3805704e-09 1.5743353e-08 -515.19032 0 Loop time of 0.676578 on 1 procs for 688 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 = -515.189552193 -515.19031939 -515.19031939 Force two-norm initial, final = 0.405146 2.12452e-10 Force max component initial, final = 0.382213 5.46194e-11 Final line search alpha, max atom move = 1 5.46194e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58291 | 0.58291 | 0.58291 | 0.0 | 86.16 Neigh | 0.01785 | 0.01785 | 0.01785 | 0.0 | 2.64 Comm | 0.018532 | 0.018532 | 0.018532 | 0.0 | 2.74 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.09 Other | | 0.05651 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995568 -515.23156 -515.23156 -226.61275 28.724851 -40.497966 -668.06514 -515.23156 0 995600 -515.23296 -515.23296 -49.403018 -20.506077 -62.746061 -64.956915 -515.23296 0 995700 -515.23306 -515.23306 2.6545317 26.352914 -8.5995625 -9.7897567 -515.23306 0 995800 -515.23307 -515.23307 1.5842876 -0.29039462 1.3485644 3.694693 -515.23307 0 995900 -515.23307 -515.23307 0.18709045 -1.381655 1.5249656 0.41796073 -515.23307 0 996000 -515.23307 -515.23307 0.12132541 0.14874566 -0.024126539 0.23935713 -515.23307 0 996049 -515.23307 -515.23307 -0.042828911 -0.11609111 -0.050048155 0.037652537 -515.23307 0 Loop time of 0.517443 on 1 procs for 481 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 = -515.231557741 -515.233070296 -515.233070296 Force two-norm initial, final = 0.559482 0.000114586 Force max component initial, final = 0.529433 9.19817e-05 Final line search alpha, max atom move = 1 9.19817e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41856 | 0.41856 | 0.41856 | 0.0 | 80.89 Neigh | 0.041038 | 0.041038 | 0.041038 | 0.0 | 7.93 Comm | 0.015725 | 0.015725 | 0.015725 | 0.0 | 3.04 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.09 Other | | 0.04155 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 996049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996049 -515.288 -515.288 -257.7103 108.22841 -45.971402 -835.38791 -515.288 0 996100 -515.29032 -515.29032 31.652698 24.239439 48.895204 21.823451 -515.29032 0 996200 -515.29042 -515.29042 -1.940417 -4.2757498 -3.4742926 1.9287913 -515.29042 0 996300 -515.29043 -515.29043 -1.8392639 -5.397628 -1.7772276 1.657064 -515.29043 0 996400 -515.29043 -515.29043 0.078869234 0.089996396 0.057383842 0.089227463 -515.29043 0 996500 -515.29043 -515.29043 0.0014362604 0.0088775678 -0.0094726553 0.0049038687 -515.29043 0 996600 -515.29043 -515.29043 4.0108584e-05 0.00015453448 -3.1600565e-05 -2.6081626e-06 -515.29043 0 996700 -515.29043 -515.29043 1.18641e-06 1.7159715e-06 9.4866453e-07 8.9459386e-07 -515.29043 0 996800 -515.29043 -515.29043 -5.0657953e-09 -9.0634748e-10 -5.5673552e-09 -8.7236833e-09 -515.29043 0 996820 -515.29043 -515.29043 1.9715694e-08 1.6917539e-08 3.0127172e-08 1.2102371e-08 -515.29043 0 Loop time of 0.800349 on 1 procs for 771 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 = -515.287998912 -515.290427816 -515.290427816 Force two-norm initial, final = 0.704827 3.00735e-11 Force max component initial, final = 0.661907 2.38656e-11 Final line search alpha, max atom move = 1 2.38656e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67714 | 0.67714 | 0.67714 | 0.0 | 84.61 Neigh | 0.032064 | 0.032064 | 0.032064 | 0.0 | 4.01 Comm | 0.023075 | 0.023075 | 0.023075 | 0.0 | 2.88 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.10 Other | | 0.06713 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996820 -515.35756 -515.35756 -283.75815 176.69229 -49.254045 -978.7127 -515.35756 0 996900 -515.36094 -515.36094 -14.122822 11.690485 -59.438265 5.3793138 -515.36094 0 997000 -515.36099 -515.36099 -0.76936122 0.30478958 0.73551672 -3.34839 -515.36099 0 997100 -515.36099 -515.36099 -1.3854093 -1.7681429 -3.7771994 1.3891142 -515.36099 0 997200 -515.36099 -515.36099 -0.60208881 -0.61452006 -0.13931238 -1.052434 -515.36099 0 997294 -515.36099 -515.36099 -0.021492302 -0.048202178 -0.0055234917 -0.010751236 -515.36099 0 Loop time of 0.507627 on 1 procs for 474 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.357559868 -515.360993798 -515.360993798 Force two-norm initial, final = 0.832249 4.46753e-05 Force max component initial, final = 0.775295 3.81707e-05 Final line search alpha, max atom move = 1 3.81707e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41443 | 0.41443 | 0.41443 | 0.0 | 81.64 Neigh | 0.03696 | 0.03696 | 0.03696 | 0.0 | 7.28 Comm | 0.015128 | 0.015128 | 0.015128 | 0.0 | 2.98 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.09 Other | | 0.04057 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997294 -515.43862 -515.43862 -343.43471 152.87699 -69.771222 -1113.4099 -515.43862 0 997300 -515.44177 -515.44177 -93.74234 -37.283941 -152.25873 -91.684344 -515.44177 0 997400 -515.44318 -515.44318 -41.253031 -12.659175 -27.986064 -83.113855 -515.44318 0 997500 -515.44321 -515.44321 -0.073440794 0.17261054 -0.098319424 -0.2946135 -515.44321 0 997600 -515.44321 -515.44321 0.78253402 1.0417408 0.27116454 1.0346967 -515.44321 0 997700 -515.44321 -515.44321 0.00043529999 0.00089300832 0.0097133485 -0.0093004568 -515.44321 0 997800 -515.44321 -515.44321 -0.00021280508 -0.00062721188 0.00037953513 -0.00039073847 -515.44321 0 997900 -515.44321 -515.44321 -3.1312452e-08 7.9849754e-08 -1.9048579e-07 1.6698684e-08 -515.44321 0 998000 -515.44321 -515.44321 -4.4331417e-10 3.5686306e-09 -8.5530384e-10 -4.0432693e-09 -515.44321 0 998005 -515.44321 -515.44321 -4.6976821e-08 -3.8754745e-08 -3.458463e-08 -6.7591089e-08 -515.44321 0 Loop time of 0.769184 on 1 procs for 711 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.4386228 -515.443214379 -515.443214379 Force two-norm initial, final = 0.94284 6.76665e-11 Force max component initial, final = 0.881773 5.35332e-11 Final line search alpha, max atom move = 1 5.35332e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6381 | 0.6381 | 0.6381 | 0.0 | 82.96 Neigh | 0.032187 | 0.032187 | 0.032187 | 0.0 | 4.18 Comm | 0.021045 | 0.021045 | 0.021045 | 0.0 | 2.74 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.09 Other | | 0.07697 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 998005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998005 -515.53036 -515.53036 -360.48192 171.88076 -73.322523 -1180.004 -515.53036 0 998100 -515.53565 -515.53565 5.7478949 19.889577 9.1597354 -11.805628 -515.53565 0 998200 -515.53569 -515.53569 0.42866738 0.35089341 0.25088617 0.68422257 -515.53569 0 998300 -515.53569 -515.53569 0.36815144 0.65605288 0.10074433 0.34765712 -515.53569 0 998400 -515.53569 -515.53569 0.0014085787 0.0033304037 -0.0021474635 0.0030427958 -515.53569 0 998401 -515.53569 -515.53569 -0.014499108 -0.024665843 -0.0038753128 -0.014956168 -515.53569 0 Loop time of 0.591893 on 1 procs for 396 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.53036449 -515.535690454 -515.535690454 Force two-norm initial, final = 1.00205 2.45739e-05 Force max component initial, final = 0.934231 1.95199e-05 Final line search alpha, max atom move = 1 1.95199e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48288 | 0.48288 | 0.48288 | 0.0 | 81.58 Neigh | 0.061297 | 0.061297 | 0.061297 | 0.0 | 10.36 Comm | 0.013105 | 0.013105 | 0.013105 | 0.0 | 2.21 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.01 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.07 Other | | 0.03412 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998401 -515.62738 -515.62738 -419.76239 161.21145 -91.365529 -1329.1331 -515.62738 0 998500 -515.63348 -515.63348 -6.5691651 12.038724 11.138966 -42.885186 -515.63348 0 998600 -515.63357 -515.63357 -0.99507104 -0.42293945 -7.6453861 5.0831125 -515.63357 0 998700 -515.63357 -515.63357 0.084465872 -0.0080903474 -1.5335212 1.7950092 -515.63357 0 998800 -515.63357 -515.63357 -0.37147128 -0.37454458 -0.31392787 -0.4259414 -515.63357 0 998900 -515.63357 -515.63357 -0.081287048 0.13325045 -0.13537217 -0.24173943 -515.63357 0 999000 -515.63357 -515.63357 -0.066021842 0.020166793 -0.12056452 -0.0976678 -515.63357 0 999100 -515.63357 -515.63357 -0.037471684 -0.028911594 -0.060269223 -0.023234234 -515.63357 0 999101 -515.63357 -515.63357 0.0068631858 0.013700914 -0.011468239 0.018356883 -515.63357 0 Loop time of 0.949441 on 1 procs for 700 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.627378458 -515.633571318 -515.633571318 Force two-norm initial, final = 1.11722 2.26528e-05 Force max component initial, final = 1.05197 1.45307e-05 Final line search alpha, max atom move = 1 1.45307e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75274 | 0.75274 | 0.75274 | 0.0 | 79.28 Neigh | 0.055932 | 0.055932 | 0.055932 | 0.0 | 5.89 Comm | 0.038806 | 0.038806 | 0.038806 | 0.0 | 4.09 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.07 Other | | 0.1011 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999101 -515.7241 -515.7241 -468.48682 110.60055 -118.4145 -1397.6465 -515.7241 0 999200 -515.73017 -515.73017 4.206917 3.7901228 7.9770428 0.85358538 -515.73017 0 999300 -515.73021 -515.73021 -1.313443 -1.8983872 -3.6550325 1.6130906 -515.73021 0 999400 -515.73021 -515.73021 -0.30371209 -0.65627224 0.032733197 -0.28759723 -515.73021 0 999500 -515.73021 -515.73021 -0.077195685 0.31547007 0.064141322 -0.61119845 -515.73021 0 999545 -515.73021 -515.73021 0.0024460656 -0.077088776 0.053520855 0.030906118 -515.73021 0 Loop time of 1.03909 on 1 procs for 444 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.724101266 -515.730208565 -515.730208565 Force two-norm initial, final = 1.16452 7.8479e-05 Force max component initial, final = 1.1058 6.09608e-05 Final line search alpha, max atom move = 1 6.09608e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85342 | 0.85342 | 0.85342 | 0.0 | 82.13 Neigh | 0.065965 | 0.065965 | 0.065965 | 0.0 | 6.35 Comm | 0.029069 | 0.029069 | 0.029069 | 0.0 | 2.80 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.05 Other | | 0.08999 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 999545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999545 -515.80916 -515.80916 -406.65286 87.096747 -88.54609 -1218.5092 -515.80916 0 999600 -515.81349 -515.81349 24.558451 -24.872699 177.558 -79.009946 -515.81349 0 999700 -515.8136 -515.8136 6.6416403 15.866801 -0.39516165 4.4532815 -515.8136 0 999800 -515.8136 -515.8136 -0.076891876 -0.77234649 0.69717203 -0.15550116 -515.8136 0 999900 -515.8136 -515.8136 -0.61639549 -0.66496114 -0.60195602 -0.5822693 -515.8136 0 1000000 -515.8136 -515.8136 -0.079298822 -0.037167792 -0.12090417 -0.079824505 -515.8136 0 1000072 -515.8136 -515.8136 -0.00053564616 -0.00020912654 -0.00078787337 -0.00060993858 -515.8136 0 Loop time of 0.610796 on 1 procs for 527 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 = -515.809161542 -515.813603194 -515.813603194 Force two-norm initial, final = 1.01197 1.14555e-06 Force max component initial, final = 0.963739 6.22985e-07 Final line search alpha, max atom move = 1 6.22985e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50363 | 0.50363 | 0.50363 | 0.0 | 82.45 Neigh | 0.036773 | 0.036773 | 0.036773 | 0.0 | 6.02 Comm | 0.017968 | 0.017968 | 0.017968 | 0.0 | 2.94 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.09 Other | | 0.0517 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000072 -515.86932 -515.86932 -278.26246 48.717014 -43.397276 -840.10713 -515.86932 0 1000100 -515.8712 -515.8712 97.42795 7.6174074 54.200509 230.46593 -515.8712 0 1000200 -515.87137 -515.87137 -2.0194019 -4.4237255 3.7379173 -5.3723976 -515.87137 0 1000300 -515.87137 -515.87137 -0.14702671 -0.077564139 0.016279269 -0.37979525 -515.87137 0 1000400 -515.87137 -515.87137 -0.0086928109 0.00049374064 -0.029352487 0.0027803139 -515.87137 0 1000500 -515.87137 -515.87137 -6.85839e-06 0.00023996538 5.219133e-05 -0.00031273188 -515.87137 0 1000507 -515.87137 -515.87137 7.6098785e-06 -4.9580792e-05 7.7967696e-05 -5.5572691e-06 -515.87137 0 Loop time of 0.979879 on 1 procs for 435 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.869316773 -515.871372777 -515.871372777 Force two-norm initial, final = 0.69612 1.11288e-07 Force max component initial, final = 0.664266 6.1638e-08 Final line search alpha, max atom move = 1 6.1638e-08 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7918 | 0.7918 | 0.7918 | 0.0 | 80.81 Neigh | 0.11535 | 0.11535 | 0.11535 | 0.0 | 11.77 Comm | 0.031062 | 0.031062 | 0.031062 | 0.0 | 3.17 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.05 Other | | 0.04108 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1000507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000507 -515.89357 -515.89357 -117.59158 -16.726494 13.888315 -349.93656 -515.89357 0 1000600 -515.89388 -515.89388 -4.6712634 -19.425798 13.554391 -8.1423828 -515.89388 0 1000700 -515.89389 -515.89389 -0.28933364 -2.1227082 -3.3509292 4.6056365 -515.89389 0 1000800 -515.89389 -515.89389 -0.071054668 0.60958038 -0.13915695 -0.68358743 -515.89389 0 1000900 -515.89389 -515.89389 0.055219881 0.13417803 0.030144703 0.0013369135 -515.89389 0 1000919 -515.89389 -515.89389 -0.0079151476 -0.039444522 0.037974651 -0.022275572 -515.89389 0 Loop time of 0.54659 on 1 procs for 412 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.893568672 -515.893885813 -515.893885813 Force two-norm initial, final = 0.28796 7.51079e-05 Force max component initial, final = 0.276641 3.11795e-05 Final line search alpha, max atom move = 1 3.11795e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44811 | 0.44811 | 0.44811 | 0.0 | 81.98 Neigh | 0.039895 | 0.039895 | 0.039895 | 0.0 | 7.30 Comm | 0.014564 | 0.014564 | 0.014564 | 0.0 | 2.66 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.09 Other | | 0.04345 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000919 -515.87736 -515.87736 58.205735 -93.832987 76.099528 192.35066 -515.87736 0 1001000 -515.87752 -515.87752 -0.13886689 0.51064954 -0.15484073 -0.7724095 -515.87752 0 1001100 -515.87752 -515.87752 0.0032832458 0.54417261 -0.18170493 -0.35261795 -515.87752 0 1001200 -515.87752 -515.87752 -0.00048196446 0.00044542206 3.8118244e-06 -0.0018951272 -515.87752 0 1001300 -515.87752 -515.87752 0.00014594417 0.00014794661 0.0001436699 0.00014621599 -515.87752 0 1001400 -515.87752 -515.87752 -4.4639767e-07 -4.7424066e-07 -4.5432104e-07 -4.1063131e-07 -515.87752 0 1001446 -515.87752 -515.87752 1.8062893e-08 3.4824056e-08 8.4829929e-09 1.0881631e-08 -515.87752 0 Loop time of 0.597546 on 1 procs for 527 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.877361842 -515.877515758 -515.877515758 Force two-norm initial, final = 0.189895 3.12125e-11 Force max component initial, final = 0.152051 2.75308e-11 Final line search alpha, max atom move = 1 2.75308e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52185 | 0.52185 | 0.52185 | 0.0 | 87.33 Neigh | 0.010968 | 0.010968 | 0.010968 | 0.0 | 1.84 Comm | 0.015322 | 0.015322 | 0.015322 | 0.0 | 2.56 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.10 Other | | 0.04869 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1001446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001446 -515.8244 -515.8244 224.10105 -163.10574 132.74772 702.66116 -515.8244 0 1001500 -515.82592 -515.82592 -9.1493206 -27.743746 -35.604964 35.900748 -515.82592 0 1001600 -515.82598 -515.82598 -0.56872702 -0.35466985 -1.021606 -0.32990525 -515.82598 0 1001700 -515.82598 -515.82598 -0.067744817 -0.039140852 -0.056339405 -0.10775419 -515.82598 0 1001800 -515.82598 -515.82598 -0.09568187 -0.10853246 -0.08468805 -0.093825098 -515.82598 0 1001846 -515.82598 -515.82598 0.0019638782 0.0030621232 0.0044337451 -0.0016042337 -515.82598 0 Loop time of 0.453066 on 1 procs for 400 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.824402084 -515.825983316 -515.825983316 Force two-norm initial, final = 0.611112 1.00513e-05 Force max component initial, final = 0.555465 3.50523e-06 Final line search alpha, max atom move = 1 3.50523e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37853 | 0.37853 | 0.37853 | 0.0 | 83.55 Neigh | 0.022097 | 0.022097 | 0.022097 | 0.0 | 4.88 Comm | 0.013154 | 0.013154 | 0.013154 | 0.0 | 2.90 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.10 Other | | 0.03878 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1001846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001846 -515.74534 -515.74534 318.18712 -253.31737 125.30349 1082.5752 -515.74534 0 1001900 -515.74879 -515.74879 46.896421 39.908199 65.302812 35.478251 -515.74879 0 1002000 -515.74888 -515.74888 0.44789656 0.29991137 0.94970587 0.094072435 -515.74888 0 1002100 -515.74888 -515.74888 -2.5308976 -2.2640416 -3.3151579 -2.0134935 -515.74888 0 1002200 -515.74888 -515.74888 -0.29782746 -0.39031771 -0.32906264 -0.17410202 -515.74888 0 1002300 -515.74888 -515.74888 -0.1163921 -0.11061195 -0.1333304 -0.10523395 -515.74888 0 1002400 -515.74888 -515.74888 -0.0046866409 -0.0076460904 -0.0021656965 -0.0042481359 -515.74888 0 1002478 -515.74888 -515.74888 -4.4732765e-05 -0.00028256344 0.00023000909 -8.1643954e-05 -515.74888 0 Loop time of 0.710263 on 1 procs for 632 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 = -515.745344609 -515.748881974 -515.748881974 Force two-norm initial, final = 0.930476 2.96989e-07 Force max component initial, final = 0.855916 2.23492e-07 Final line search alpha, max atom move = 1 2.23492e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59823 | 0.59823 | 0.59823 | 0.0 | 84.23 Neigh | 0.033061 | 0.033061 | 0.033061 | 0.0 | 4.65 Comm | 0.019918 | 0.019918 | 0.019918 | 0.0 | 2.80 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.10 Other | | 0.05825 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1002478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002478 -515.65335 -515.65335 398.58806 -272.5616 134.57726 1333.7485 -515.65335 0 1002500 -515.65793 -515.65793 65.512458 -151.21327 -189.8643 537.61495 -515.65793 0 1002600 -515.65849 -515.65849 7.1044356 3.7423539 9.5580824 8.0128705 -515.65849 0 1002700 -515.65849 -515.65849 1.9034579 3.7169463 3.2044327 -1.2110052 -515.65849 0 1002800 -515.65849 -515.65849 0.63472284 1.791392 0.36065973 -0.24788324 -515.65849 0 1002900 -515.65849 -515.65849 0.014939837 0.0013251414 0.019644888 0.023849481 -515.65849 0 1003000 -515.65849 -515.65849 0.022899676 0.014320098 0.033554486 0.020824443 -515.65849 0 1003100 -515.65849 -515.65849 -2.6194319e-06 0.00025464959 -5.4772449e-05 -0.00020773544 -515.65849 0 1003117 -515.65849 -515.65849 4.1145716e-05 3.8315575e-05 4.4069482e-05 4.1052091e-05 -515.65849 0 Loop time of 0.744181 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 = -515.653349295 -515.65849476 -515.65849476 Force two-norm initial, final = 1.13644 6.89989e-08 Force max component initial, final = 1.05472 3.48575e-08 Final line search alpha, max atom move = 1 3.48575e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61544 | 0.61544 | 0.61544 | 0.0 | 82.70 Neigh | 0.042268 | 0.042268 | 0.042268 | 0.0 | 5.68 Comm | 0.021881 | 0.021881 | 0.021881 | 0.0 | 2.94 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.10 Other | | 0.06372 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1003117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003117 -515.55955 -515.55955 456.26061 -234.52006 151.62423 1451.6777 -515.55955 0 1003200 -515.5654 -515.5654 3.0085347 4.6541112 6.0627611 -1.6912682 -515.5654 0 1003300 -515.56546 -515.56546 -0.26487777 -2.1931597 -2.4233073 3.8218337 -515.56546 0 1003400 -515.56546 -515.56546 -0.35805428 -0.83158529 -0.3336905 0.09111295 -515.56546 0 1003500 -515.56546 -515.56546 -0.018287987 0.0071664793 -0.025024163 -0.037006277 -515.56546 0 1003600 -515.56546 -515.56546 -0.0012630988 0.00010973231 -0.0022015286 -0.0016975001 -515.56546 0 1003700 -515.56546 -515.56546 -3.0922e-06 -4.1389825e-05 -2.5631125e-05 5.774435e-05 -515.56546 0 1003800 -515.56546 -515.56546 7.1214931e-06 5.8779603e-06 7.0897903e-06 8.3967288e-06 -515.56546 0 1003897 -515.56546 -515.56546 -1.7460234e-07 -2.1838863e-07 -1.4149775e-07 -1.6392064e-07 -515.56546 0 Loop time of 0.874315 on 1 procs for 780 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 = -515.559554782 -515.565464495 -515.565464495 Force two-norm initial, final = 1.22698 2.485e-10 Force max component initial, final = 1.14829 1.72829e-10 Final line search alpha, max atom move = 1 1.72829e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73498 | 0.73498 | 0.73498 | 0.0 | 84.06 Neigh | 0.037301 | 0.037301 | 0.037301 | 0.0 | 4.27 Comm | 0.026046 | 0.026046 | 0.026046 | 0.0 | 2.98 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.10 Other | | 0.07497 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1003897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003897 -515.4725 -515.4725 478.01626 -165.16318 155.21344 1443.9985 -515.4725 0 1003900 -515.47385 -515.47385 803.06826 459.85228 -99.118831 2048.4713 -515.47385 0 1004000 -515.47825 -515.47825 -4.9341817 -4.1496279 -6.3580466 -4.2948705 -515.47825 0 1004100 -515.47825 -515.47825 -2.527238 -1.6883881 -2.9367405 -2.9565853 -515.47825 0 1004200 -515.47826 -515.47826 1.7868884 2.3716364 -1.8575205 4.8465495 -515.47826 0 1004300 -515.47826 -515.47826 1.3456474 1.043025 1.7834013 1.210516 -515.47826 0 1004400 -515.47826 -515.47826 0.1400368 0.074060884 0.48758575 -0.14153624 -515.47826 0 1004500 -515.47826 -515.47826 0.053018179 0.069511194 0.057177695 0.032365647 -515.47826 0 1004600 -515.47826 -515.47826 0.0024560588 0.019403163 -0.0030817598 -0.0089532271 -515.47826 0 1004699 -515.47826 -515.47826 -2.7628149e-05 5.8132593e-05 4.9813975e-05 -0.00019083102 -515.47826 0 Loop time of 1.0477 on 1 procs for 802 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.472496959 -515.478255478 -515.478255478 Force two-norm initial, final = 1.21211 1.64683e-07 Force max component initial, final = 1.14257 1.50984e-07 Final line search alpha, max atom move = 1 1.50984e-07 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9125 | 0.9125 | 0.9125 | 0.0 | 87.10 Neigh | 0.031718 | 0.031718 | 0.031718 | 0.0 | 3.03 Comm | 0.025128 | 0.025128 | 0.025128 | 0.0 | 2.40 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.08 Other | | 0.07734 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 63 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004699 -515.39783 -515.39783 444.96326 -129.65353 137.0567 1327.4866 -515.39783 0 1004700 -515.39808 -515.39808 -329.52978 -452.5372 -363.94063 -172.11151 -515.39808 0 1004800 -515.40263 -515.40263 1.5883087 0.43694429 -3.3312783 7.6592602 -515.40263 0 1004900 -515.40264 -515.40264 -0.85744797 -0.84894511 -0.89759094 -0.82580785 -515.40264 0 1005000 -515.40264 -515.40264 -0.23812299 -1.0737958 0.43110207 -0.071675231 -515.40264 0 1005085 -515.40264 -515.40264 -0.010646776 -0.011002172 0.0059344708 -0.026872625 -515.40264 0 Loop time of 0.461341 on 1 procs for 386 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.397828555 -515.402643974 -515.402643974 Force two-norm initial, final = 1.11036 2.80618e-05 Force max component initial, final = 1.05074 2.12688e-05 Final line search alpha, max atom move = 1 2.12688e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36818 | 0.36818 | 0.36818 | 0.0 | 79.81 Neigh | 0.040172 | 0.040172 | 0.040172 | 0.0 | 8.71 Comm | 0.014272 | 0.014272 | 0.014272 | 0.0 | 3.09 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.09 Other | | 0.03823 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1005085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005085 -515.33638 -515.33638 366.08795 -142.38905 101.98268 1138.6702 -515.33638 0 1005100 -515.33931 -515.33931 16.314081 -83.483616 82.548745 49.877114 -515.33931 0 1005200 -515.33989 -515.33989 -8.9578564 -8.3907884 -5.8013223 -12.681459 -515.33989 0 1005300 -515.3399 -515.3399 3.1564457 2.000894 1.606349 5.8620941 -515.3399 0 1005400 -515.3399 -515.3399 0.4936548 0.84257601 0.77893228 -0.14054389 -515.3399 0 1005500 -515.3399 -515.3399 -0.25313111 -0.13791258 -0.30489955 -0.31658121 -515.3399 0 1005540 -515.3399 -515.3399 -0.0060040033 -0.013508751 -0.028668082 0.024164824 -515.3399 0 Loop time of 0.546256 on 1 procs for 455 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.336378498 -515.339898724 -515.339898724 Force two-norm initial, final = 0.951971 3.89303e-05 Force max component initial, final = 0.901576 2.2705e-05 Final line search alpha, max atom move = 1 2.2705e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44227 | 0.44227 | 0.44227 | 0.0 | 80.96 Neigh | 0.038895 | 0.038895 | 0.038895 | 0.0 | 7.12 Comm | 0.017397 | 0.017397 | 0.017397 | 0.0 | 3.18 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.10 Other | | 0.04706 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005540 -515.28927 -515.28927 300.89085 -59.92515 74.167533 888.43015 -515.28927 0 1005600 -515.29136 -515.29136 33.275485 38.361818 45.670053 15.794584 -515.29136 0 1005700 -515.29142 -515.29142 -0.077432126 0.19411189 -0.63132093 0.20491266 -515.29142 0 1005800 -515.29142 -515.29142 -0.8363337 -1.4069985 0.13007329 -1.2320759 -515.29142 0 1005900 -515.29142 -515.29142 -0.19930774 -0.31134576 -0.10586314 -0.18071432 -515.29142 0 1005928 -515.29142 -515.29142 -0.0059367549 0.00615334 0.00033031653 -0.024293921 -515.29142 0 Loop time of 0.492685 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 = -515.289268796 -515.291420585 -515.291420585 Force two-norm initial, final = 0.739649 4.09213e-05 Force max component initial, final = 0.703638 1.92401e-05 Final line search alpha, max atom move = 1 1.92401e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40087 | 0.40087 | 0.40087 | 0.0 | 81.36 Neigh | 0.033958 | 0.033958 | 0.033958 | 0.0 | 6.89 Comm | 0.014774 | 0.014774 | 0.014774 | 0.0 | 3.00 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.09 Other | | 0.04254 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 67 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005928 -515.25661 -515.25661 223.62599 29.152912 41.541184 600.18389 -515.25661 0 1006000 -515.25769 -515.25769 -21.296386 -21.786112 -26.218447 -15.884598 -515.25769 0 1006100 -515.2577 -515.2577 0.1131083 0.48323417 -0.74782513 0.60391586 -515.2577 0 1006200 -515.2577 -515.2577 -0.33046162 -0.44675811 -0.45253479 -0.092091955 -515.2577 0 1006300 -515.2577 -515.2577 -0.091084752 -0.17178282 -0.061496922 -0.039974517 -515.2577 0 1006400 -515.2577 -515.2577 -0.00033213951 -0.00037467178 -0.00028375487 -0.00033799189 -515.2577 0 1006415 -515.2577 -515.2577 5.2016241e-05 -7.7823472e-05 0.00018509142 4.8780773e-05 -515.2577 0 Loop time of 0.543799 on 1 procs for 487 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.256606564 -515.257699393 -515.257699393 Force two-norm initial, final = 0.50146 4.04565e-07 Force max component initial, final = 0.475451 1.46653e-07 Final line search alpha, max atom move = 1 1.46653e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45511 | 0.45511 | 0.45511 | 0.0 | 83.69 Neigh | 0.026287 | 0.026287 | 0.026287 | 0.0 | 4.83 Comm | 0.015657 | 0.015657 | 0.015657 | 0.0 | 2.88 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.09 Other | | 0.04611 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1006415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006415 -515.23859 -515.23859 108.24515 -6.256737 14.39188 316.6003 -515.23859 0 1006500 -515.23892 -515.23892 2.3678804 -18.069406 -0.9355599 26.108607 -515.23892 0 1006600 -515.23892 -515.23892 0.099807582 0.27421928 -0.14641434 0.1716178 -515.23892 0 1006700 -515.23892 -515.23892 0.12541019 0.4087724 0.021335653 -0.053877487 -515.23892 0 1006748 -515.23892 -515.23892 0.034520987 0.0086731847 -0.030595354 0.12548513 -515.23892 0 Loop time of 0.6534 on 1 procs for 333 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.238588593 -515.238921559 -515.238921559 Force two-norm initial, final = 0.265606 0.000108322 Force max component initial, final = 0.250846 9.94224e-05 Final line search alpha, max atom move = 1 9.94224e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55558 | 0.55558 | 0.55558 | 0.0 | 85.03 Neigh | 0.047432 | 0.047432 | 0.047432 | 0.0 | 7.26 Comm | 0.019021 | 0.019021 | 0.019021 | 0.0 | 2.91 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.05 Other | | 0.03094 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006748 -515.23296 -515.23296 20.304939 -16.605712 -4.4952498 82.01578 -515.23296 0 1006800 -515.23299 -515.23299 -0.27113744 -0.044276918 -0.80362523 0.034489816 -515.23299 0 1006900 -515.23299 -515.23299 0.13831884 0.15716051 0.13701594 0.12078005 -515.23299 0 1007000 -515.23299 -515.23299 -0.032932547 0.056005641 -0.19527858 0.040475296 -515.23299 0 1007100 -515.23299 -515.23299 -0.006296447 -0.030276081 -0.0061642141 0.017550954 -515.23299 0 1007166 -515.23299 -515.23299 -0.002737668 -0.0048479981 -0.0038145934 0.00044958743 -515.23299 0 Loop time of 0.748187 on 1 procs for 418 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.232964972 -515.232990066 -515.232990066 Force two-norm initial, final = 0.0706547 5.65032e-06 Force max component initial, final = 0.0649877 3.84155e-06 Final line search alpha, max atom move = 1 3.84155e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67672 | 0.67672 | 0.67672 | 0.0 | 90.45 Neigh | 0.0044999 | 0.0044999 | 0.0044999 | 0.0 | 0.60 Comm | 0.027271 | 0.027271 | 0.027271 | 0.0 | 3.64 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.06 Other | | 0.03917 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007166 -515.23975 -515.23975 -37.189039 38.902014 -21.22371 -129.24542 -515.23975 0 1007200 -515.23979 -515.23979 -18.832123 -34.801684 -6.500071 -15.194614 -515.23979 0 1007300 -515.2398 -515.2398 0.24141462 0.31959071 0.63402204 -0.2293689 -515.2398 0 1007400 -515.2398 -515.2398 0.18704437 0.21580311 0.2843348 0.060995193 -515.2398 0 1007500 -515.2398 -515.2398 0.4275107 0.30105515 0.1614945 0.81998246 -515.2398 0 1007600 -515.2398 -515.2398 -0.0045603172 0.0060865431 -0.0089724503 -0.010795044 -515.2398 0 1007700 -515.2398 -515.2398 -0.0013485932 -0.00086615721 -0.0018485143 -0.0013311082 -515.2398 0 1007800 -515.2398 -515.2398 -6.3906168e-06 -2.7180768e-06 -1.4724487e-05 -1.7292868e-06 -515.2398 0 1007900 -515.2398 -515.2398 3.5080018e-08 -6.2432032e-07 5.8849946e-07 1.4106092e-07 -515.2398 0 1007957 -515.2398 -515.2398 -3.7441951e-09 -1.1308856e-08 1.1535613e-08 -1.1459343e-08 -515.2398 0 Loop time of 0.762129 on 1 procs for 791 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 = -515.239745608 -515.23979669 -515.23979669 Force two-norm initial, final = 0.112979 1.81992e-11 Force max component initial, final = 0.102413 9.14053e-12 Final line search alpha, max atom move = 1 9.14053e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6656 | 0.6656 | 0.6656 | 0.0 | 87.33 Neigh | 0.0098119 | 0.0098119 | 0.0098119 | 0.0 | 1.29 Comm | 0.020587 | 0.020587 | 0.020587 | 0.0 | 2.70 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.11 Other | | 0.06518 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1007957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007957 -515.25923 -515.25923 -129.28141 10.024334 -39.393517 -358.47504 -515.25923 0 1008000 -515.25962 -515.25962 20.905788 36.754226 12.711278 13.251861 -515.25962 0 1008100 -515.25965 -515.25965 1.7473536 -0.83937193 5.1284679 0.95296486 -515.25965 0 1008200 -515.25965 -515.25965 -0.42279268 -0.94973162 0.67578738 -0.99443378 -515.25965 0 1008300 -515.25965 -515.25965 -0.026385254 0.52234349 0.34269207 -0.94419132 -515.25965 0 1008400 -515.25965 -515.25965 -0.14690837 -0.074206204 -0.093997114 -0.27252179 -515.25965 0 1008500 -515.25965 -515.25965 -0.0018339032 -0.0017103176 -0.0025300346 -0.0012613576 -515.25965 0 1008586 -515.25965 -515.25965 -3.044673e-05 7.9124968e-05 2.2208267e-06 -0.00017268598 -515.25965 0 Loop time of 0.900117 on 1 procs for 629 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.259233491 -515.259652939 -515.259652939 Force two-norm initial, final = 0.300716 1.72393e-07 Force max component initial, final = 0.284045 1.36832e-07 Final line search alpha, max atom move = 1 1.36832e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72706 | 0.72706 | 0.72706 | 0.0 | 80.77 Neigh | 0.080618 | 0.080618 | 0.080618 | 0.0 | 8.96 Comm | 0.0223 | 0.0223 | 0.0223 | 0.0 | 2.48 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.09 Other | | 0.0692 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008586 -515.29364 -515.29364 -212.67493 -7.0243799 -55.619543 -575.38087 -515.29364 0 1008600 -515.29455 -515.29455 10.085218 81.776553 77.317367 -128.83827 -515.29455 0 1008700 -515.29474 -515.29474 -4.2156082 -3.7071008 -5.4806898 -3.459034 -515.29474 0 1008800 -515.29475 -515.29475 -0.5915193 -0.82447619 -1.8283145 0.87823281 -515.29475 0 1008900 -515.29475 -515.29475 -0.10095585 0.10922736 -0.19340817 -0.21868674 -515.29475 0 1009000 -515.29475 -515.29475 -0.11318527 -0.18072164 -0.16521744 0.0063832656 -515.29475 0 1009100 -515.29475 -515.29475 -0.0012969635 -0.002413382 0.00078119334 -0.002258702 -515.29475 0 1009200 -515.29475 -515.29475 -0.00061718699 -0.0013708361 -0.0013341438 0.00085341897 -515.29475 0 1009300 -515.29475 -515.29475 1.5898698e-06 7.2437469e-06 -2.7409502e-06 2.6681272e-07 -515.29475 0 1009321 -515.29475 -515.29475 1.5740996e-06 -4.7133121e-05 -2.0314093e-05 7.2169513e-05 -515.29475 0 Loop time of 0.867357 on 1 procs for 735 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 = -515.293635396 -515.294748122 -515.294748122 Force two-norm initial, final = 0.482593 7.04539e-08 Force max component initial, final = 0.455867 5.71793e-08 Final line search alpha, max atom move = 1 5.71793e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72251 | 0.72251 | 0.72251 | 0.0 | 83.30 Neigh | 0.0416 | 0.0416 | 0.0416 | 0.0 | 4.80 Comm | 0.025501 | 0.025501 | 0.025501 | 0.0 | 2.94 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.11 Other | | 0.07666 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009321 -515.34266 -515.34266 -244.09816 81.246845 -68.36382 -745.1775 -515.34266 0 1009400 -515.34455 -515.34455 46.588851 34.424832 80.413324 24.928396 -515.34455 0 1009500 -515.34457 -515.34457 -0.060526178 0.6354085 1.1117331 -1.9287201 -515.34457 0 1009600 -515.34458 -515.34458 -0.48107358 -0.88846128 0.4390316 -0.99379107 -515.34458 0 1009700 -515.34458 -515.34458 -0.015027227 -0.15812164 0.046314652 0.066725309 -515.34458 0 1009800 -515.34458 -515.34458 -0.042862393 -0.041177622 -0.012546409 -0.074863148 -515.34458 0 1009900 -515.34458 -515.34458 -0.0038914494 0.0056957149 -0.014554793 -0.0028152699 -515.34458 0 1009923 -515.34458 -515.34458 0.02504936 0.00024183052 0.0356689 0.039237348 -515.34458 0 Loop time of 0.898013 on 1 procs for 602 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.342656736 -515.344576215 -515.344576215 Force two-norm initial, final = 0.628787 4.30845e-05 Force max component initial, final = 0.590293 3.1083e-05 Final line search alpha, max atom move = 1 3.1083e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73282 | 0.73282 | 0.73282 | 0.0 | 81.60 Neigh | 0.086292 | 0.086292 | 0.086292 | 0.0 | 9.61 Comm | 0.020737 | 0.020737 | 0.020737 | 0.0 | 2.31 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.08 Other | | 0.05733 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009923 -515.40481 -515.40481 -270.93449 157.80112 -79.441172 -891.1634 -515.40481 0 1010000 -515.40759 -515.40759 -2.7195961 -1.0722898 -7.1349735 0.04847514 -515.40759 0 1010100 -515.40764 -515.40764 -2.2163879 -1.4492513 -5.3695891 0.16967688 -515.40764 0 1010200 -515.40764 -515.40764 -0.28055204 -0.070509797 -0.33017446 -0.44097186 -515.40764 0 1010300 -515.40764 -515.40764 0.00078467668 0.00033158491 -0.00014411152 0.0021665566 -515.40764 0 1010377 -515.40764 -515.40764 -2.8774477e-06 -1.9191341e-05 1.2780926e-05 -2.2219283e-06 -515.40764 0 Loop time of 0.483069 on 1 procs for 454 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.404810278 -515.407637926 -515.407637926 Force two-norm initial, final = 0.759152 2.1441e-08 Force max component initial, final = 0.705792 1.51946e-08 Final line search alpha, max atom move = 1 1.51946e-08 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39728 | 0.39728 | 0.39728 | 0.0 | 82.24 Neigh | 0.030265 | 0.030265 | 0.030265 | 0.0 | 6.27 Comm | 0.015144 | 0.015144 | 0.015144 | 0.0 | 3.13 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.10 Other | | 0.03982 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1010377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010377 -515.4784 -515.4784 -333.48752 137.48395 -107.66901 -1030.2775 -515.4784 0 1010400 -515.48179 -515.48179 130.07899 -26.513828 -87.363348 504.11415 -515.48179 0 1010500 -515.4823 -515.4823 -12.627336 -9.2160479 -10.959119 -17.70684 -515.4823 0 1010600 -515.4823 -515.4823 -1.9748692 -3.4536788 1.1302029 -3.6011317 -515.4823 0 1010700 -515.4823 -515.4823 -0.071536625 -0.10486476 -0.195781 0.086035879 -515.4823 0 1010781 -515.4823 -515.4823 0.0090530048 0.017864963 -5.8687014e-05 0.0093527388 -515.4823 0 Loop time of 0.442219 on 1 procs for 404 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 = -515.478403826 -515.482302238 -515.482302238 Force two-norm initial, final = 0.874681 1.80717e-05 Force max component initial, final = 0.81578 1.41404e-05 Final line search alpha, max atom move = 1 1.41404e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34914 | 0.34914 | 0.34914 | 0.0 | 78.95 Neigh | 0.043399 | 0.043399 | 0.043399 | 0.0 | 9.81 Comm | 0.013953 | 0.013953 | 0.013953 | 0.0 | 3.16 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.10 Other | | 0.03522 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1010781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010781 -515.5625 -515.5625 -351.32198 165.50136 -119.47303 -1099.9943 -515.5625 0 1010800 -515.56653 -515.56653 290.30968 200.33855 406.25221 264.33829 -515.56653 0 1010900 -515.56708 -515.56708 -15.469227 -28.268148 21.448446 -39.587978 -515.56708 0 1011000 -515.56709 -515.56709 -0.33852003 0.93898026 -2.2654156 0.31087529 -515.56709 0 1011100 -515.56709 -515.56709 -1.146484 -2.6158448 1.8616202 -2.6852274 -515.56709 0 1011200 -515.56709 -515.56709 -0.017227656 -0.04584304 -0.056170328 0.050330402 -515.56709 0 1011230 -515.56709 -515.56709 0.00065909743 -0.0013708002 -0.0064089027 0.0097569952 -515.56709 0 Loop time of 0.478497 on 1 procs for 449 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 = -515.562500868 -515.567088167 -515.567088167 Force two-norm initial, final = 0.937887 1.25497e-05 Force max component initial, final = 0.870736 7.72407e-06 Final line search alpha, max atom move = 1 7.72407e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38297 | 0.38297 | 0.38297 | 0.0 | 80.04 Neigh | 0.042732 | 0.042732 | 0.042732 | 0.0 | 8.93 Comm | 0.014616 | 0.014616 | 0.014616 | 0.0 | 3.05 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.03 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.09 Other | | 0.03763 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011230 -515.65154 -515.65154 -320.12907 232.70906 -111.2986 -1081.7977 -515.65154 0 1011300 -515.65617 -515.65617 48.650225 -31.664019 29.710349 147.90434 -515.65617 0 1011400 -515.65634 -515.65634 -12.732431 -37.428801 3.5582674 -4.3267596 -515.65634 0 1011500 -515.65635 -515.65635 -1.0038438 2.2313434 1.4079476 -6.6508222 -515.65635 0 1011600 -515.65635 -515.65635 -0.61809951 -0.38345404 -0.16921427 -1.3016302 -515.65635 0 1011700 -515.65635 -515.65635 0.096700021 0.21229449 0.11488779 -0.03708222 -515.65635 0 1011760 -515.65635 -515.65635 2.2132778e-05 0.0019343889 0.0015214904 -0.003389481 -515.65635 0 Loop time of 0.62189 on 1 procs for 530 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.651543625 -515.656346486 -515.656346486 Force two-norm initial, final = 0.933344 5.41806e-06 Force max component initial, final = 0.85608 2.68256e-06 Final line search alpha, max atom move = 1 2.68256e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50031 | 0.50031 | 0.50031 | 0.0 | 80.45 Neigh | 0.058506 | 0.058506 | 0.058506 | 0.0 | 9.41 Comm | 0.018093 | 0.018093 | 0.018093 | 0.0 | 2.91 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.08 Other | | 0.04438 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 128 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011760 -515.73963 -515.73963 -360.03238 220.26198 -99.007318 -1201.3518 -515.73963 0 1011800 -515.74408 -515.74408 -12.14278 -18.94327 -14.075481 -3.4095885 -515.74408 0 1011900 -515.7444 -515.7444 -10.912643 -28.324871 -5.18966 0.7766009 -515.7444 0 1012000 -515.7444 -515.7444 3.597975 0.080957226 2.958023 7.7549448 -515.7444 0 1012077 -515.7444 -515.7444 0.042437547 -0.018117351 0.18950291 -0.044072913 -515.7444 0 Loop time of 0.379457 on 1 procs for 317 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.739627534 -515.744403913 -515.744403913 Force two-norm initial, final = 1.01577 0.000176969 Force max component initial, final = 0.950406 0.00014988 Final line search alpha, max atom move = 1 0.00014988 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2969 | 0.2969 | 0.2969 | 0.0 | 78.24 Neigh | 0.040245 | 0.040245 | 0.040245 | 0.0 | 10.61 Comm | 0.01178 | 0.01178 | 0.01178 | 0.0 | 3.10 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.09 Other | | 0.03013 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012077 -515.81721 -515.81721 -340.1291 172.28287 -118.16476 -1074.5054 -515.81721 0 1012100 -515.82028 -515.82028 -52.385263 -46.222312 0.40225524 -111.33573 -515.82028 0 1012200 -515.82073 -515.82073 4.0682007 10.426909 3.0468069 -1.2691139 -515.82073 0 1012300 -515.82073 -515.82073 3.0932962 4.0825284 2.7748148 2.4225454 -515.82073 0 1012400 -515.82073 -515.82073 0.85909074 0.62149691 -0.27115576 2.2269311 -515.82073 0 1012500 -515.82073 -515.82073 -0.094920215 -0.10088401 -0.079928282 -0.10394835 -515.82073 0 1012595 -515.82073 -515.82073 4.2431463e-05 -0.00032396157 0.0037136032 -0.0032623473 -515.82073 0 Loop time of 0.572917 on 1 procs for 518 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.817209688 -515.820729141 -515.820729141 Force two-norm initial, final = 0.904142 4.57282e-06 Force max component initial, final = 0.849807 2.93645e-06 Final line search alpha, max atom move = 1 2.93645e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48176 | 0.48176 | 0.48176 | 0.0 | 84.09 Neigh | 0.031262 | 0.031262 | 0.031262 | 0.0 | 5.46 Comm | 0.015623 | 0.015623 | 0.015623 | 0.0 | 2.73 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.09 Other | | 0.04367 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012595 -515.87041 -515.87041 -252.19869 107.29863 -112.06219 -751.83252 -515.87041 0 1012600 -515.87142 -515.87142 39.669153 94.280807 352.88302 -328.15636 -515.87142 0 1012700 -515.87202 -515.87202 2.9180175 8.7571663 1.8012723 -1.804386 -515.87202 0 1012800 -515.87202 -515.87202 2.8840425 -0.097534883 5.3863868 3.3632756 -515.87202 0 1012900 -515.87202 -515.87202 1.1194723 1.0031739 1.5179373 0.83730574 -515.87202 0 1013000 -515.87202 -515.87202 -0.55408197 -0.69740755 -0.50972168 -0.45511668 -515.87202 0 1013100 -515.87202 -515.87202 -0.096019644 0.21341577 -0.12460334 -0.37687136 -515.87202 0 1013160 -515.87202 -515.87202 0.0093472959 -0.043647007 0.010327304 0.061361591 -515.87202 0 Loop time of 0.60953 on 1 procs for 565 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.870409327 -515.872023062 -515.872023062 Force two-norm initial, final = 0.632062 6.1489e-05 Force max component initial, final = 0.594467 4.85221e-05 Final line search alpha, max atom move = 1 4.85221e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4988 | 0.4988 | 0.4988 | 0.0 | 81.83 Neigh | 0.033647 | 0.033647 | 0.033647 | 0.0 | 5.52 Comm | 0.01693 | 0.01693 | 0.01693 | 0.0 | 2.78 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.09 Other | | 0.0595 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013160 -515.8883 -515.8883 -90.549981 51.066463 -60.493198 -262.22321 -515.8883 0 1013200 -515.88846 -515.88846 -3.2679891 2.0074804 -13.675479 1.8640316 -515.88846 0 1013300 -515.88846 -515.88846 -1.1098921 -0.031515738 -2.1415845 -1.156576 -515.88846 0 1013400 -515.88846 -515.88846 -0.89294057 -0.59466356 -1.1545904 -0.92956775 -515.88846 0 1013500 -515.88847 -515.88847 -0.29619092 -0.43231697 0.09377998 -0.55003578 -515.88847 0 1013600 -515.88847 -515.88847 -0.012918423 -0.011144433 -0.0091195103 -0.018491326 -515.88847 0 1013700 -515.88847 -515.88847 -0.00017929362 -0.00020803894 -0.00011794957 -0.00021189235 -515.88847 0 1013800 -515.88847 -515.88847 -1.9344068e-06 -4.0288664e-06 8.0782713e-08 -1.8551367e-06 -515.88847 0 1013817 -515.88847 -515.88847 -3.9158917e-07 9.187005e-07 -1.6791037e-06 -4.1436431e-07 -515.88847 0 Loop time of 0.619496 on 1 procs for 657 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 = -515.888303136 -515.888465138 -515.888465138 Force two-norm initial, final = 0.222918 1.55401e-09 Force max component initial, final = 0.207303 1.32739e-09 Final line search alpha, max atom move = 1 1.32739e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53364 | 0.53364 | 0.53364 | 0.0 | 86.14 Neigh | 0.014029 | 0.014029 | 0.014029 | 0.0 | 2.26 Comm | 0.0177 | 0.0177 | 0.0177 | 0.0 | 2.86 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.11 Other | | 0.05329 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1013817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013817 -515.866 -515.866 86.352012 -23.518243 -0.10300678 282.67728 -515.866 0 1013900 -515.86631 -515.86631 -2.7752817 -3.0172301 -2.4343369 -2.8742781 -515.86631 0 1014000 -515.86631 -515.86631 0.26782451 0.037650444 0.30702909 0.45879398 -515.86631 0 1014100 -515.86631 -515.86631 -0.029027436 0.13017134 -0.036107841 -0.18114581 -515.86631 0 1014200 -515.86631 -515.86631 -0.0059936672 0.17933304 -0.17017331 -0.027140737 -515.86631 0 1014257 -515.86631 -515.86631 1.4924925e-05 -0.0013158907 -8.2629268e-06 0.0013689284 -515.86631 0 Loop time of 0.441346 on 1 procs for 440 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.866002236 -515.866309916 -515.866309916 Force two-norm initial, final = 0.240727 1.53555e-06 Force max component initial, final = 0.22346 1.08212e-06 Final line search alpha, max atom move = 1 1.08212e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37742 | 0.37742 | 0.37742 | 0.0 | 85.52 Neigh | 0.011963 | 0.011963 | 0.011963 | 0.0 | 2.71 Comm | 0.012674 | 0.012674 | 0.012674 | 0.0 | 2.87 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.10 Other | | 0.03874 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1014257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014257 -515.80711 -515.80711 253.68922 -97.633443 59.490785 799.21031 -515.80711 0 1014300 -515.80905 -515.80905 9.1676219 140.49112 -48.120481 -64.867774 -515.80905 0 1014400 -515.80914 -515.80914 -13.029452 -31.782366 -6.5252992 -0.78069063 -515.80914 0 1014500 -515.80914 -515.80914 5.3294597 9.278969 3.5867786 3.1226315 -515.80914 0 1014600 -515.80915 -515.80915 -0.8512402 1.2906891 -1.1633741 -2.6810356 -515.80915 0 1014700 -515.80915 -515.80915 -0.45440236 -0.77191966 -0.39593084 -0.19535658 -515.80915 0 1014800 -515.80915 -515.80915 -0.0194428 -0.0086662745 -0.022799161 -0.026862965 -515.80915 0 1014885 -515.80915 -515.80915 5.7057469e-06 0.00024430145 4.7553251e-05 -0.00027473746 -515.80915 0 Loop time of 0.670524 on 1 procs for 628 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 = -515.807105325 -515.80914581 -515.80914581 Force two-norm initial, final = 0.675121 5.85067e-07 Force max component initial, final = 0.631822 2.17177e-07 Final line search alpha, max atom move = 1 2.17177e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54951 | 0.54951 | 0.54951 | 0.0 | 81.95 Neigh | 0.046105 | 0.046105 | 0.046105 | 0.0 | 6.88 Comm | 0.01986 | 0.01986 | 0.01986 | 0.0 | 2.96 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.10 Other | | 0.0543 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1014885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014885 -515.72186 -515.72186 389.05291 -152.623 108.98932 1210.7924 -515.72186 0 1014900 -515.7256 -515.7256 -31.320396 -94.017021 -4.9706108 5.0264425 -515.7256 0 1015000 -515.72626 -515.72626 9.4761683 6.7982618 6.0200355 15.610208 -515.72626 0 1015100 -515.72626 -515.72626 -0.52199709 -1.4928681 0.073027399 -0.14615059 -515.72626 0 1015200 -515.72626 -515.72626 -0.93575848 -1.9861899 -1.6035644 0.78247881 -515.72626 0 1015300 -515.72626 -515.72626 -1.0113279 -1.0303024 -0.46568778 -1.5379934 -515.72626 0 1015400 -515.72626 -515.72626 -0.0047669278 -0.0049024551 -0.0036172163 -0.0057811121 -515.72626 0 1015434 -515.72626 -515.72626 -0.00082487296 -0.00073961298 -0.00019371797 -0.0015412879 -515.72626 0 Loop time of 0.568697 on 1 procs for 549 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 = -515.721861151 -515.726263069 -515.726263069 Force two-norm initial, final = 1.02128 3.51167e-06 Force max component initial, final = 0.957357 1.21853e-06 Final line search alpha, max atom move = 1 1.21853e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47643 | 0.47643 | 0.47643 | 0.0 | 83.78 Neigh | 0.029163 | 0.029163 | 0.029163 | 0.0 | 5.13 Comm | 0.01625 | 0.01625 | 0.01625 | 0.0 | 2.86 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.10 Other | | 0.04619 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1015434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015434 -515.62297 -515.62297 471.99283 -184.25932 133.93209 1466.3057 -515.62297 0 1015500 -515.62914 -515.62914 75.765719 161.65809 -0.61226447 66.251331 -515.62914 0 1015600 -515.62924 -515.62924 -0.72716977 -1.1782326 -0.12897215 -0.87430451 -515.62924 0 1015700 -515.62924 -515.62924 -0.018296052 -0.015612686 -0.015675489 -0.023599982 -515.62924 0 1015800 -515.62924 -515.62924 0.0007040461 -0.015732308 0.0082519426 0.0095925041 -515.62924 0 1015900 -515.62924 -515.62924 -7.4191215e-07 -1.0195224e-06 -5.7074753e-07 -6.3546648e-07 -515.62924 0 1016000 -515.62924 -515.62924 -1.8999802e-07 -3.539034e-07 7.0236353e-08 -2.8632702e-07 -515.62924 0 1016058 -515.62924 -515.62924 -5.8385997e-09 -4.8611562e-09 -5.6755762e-09 -6.9790666e-09 -515.62924 0 Loop time of 0.667302 on 1 procs for 624 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.622965284 -515.629238899 -515.629238899 Force two-norm initial, final = 1.23492 1.21453e-11 Force max component initial, final = 1.15968 5.51898e-12 Final line search alpha, max atom move = 1 5.51898e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54579 | 0.54579 | 0.54579 | 0.0 | 81.79 Neigh | 0.036061 | 0.036061 | 0.036061 | 0.0 | 5.40 Comm | 0.018417 | 0.018417 | 0.018417 | 0.0 | 2.76 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.10 Other | | 0.06626 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1016058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016058 -515.52246 -515.52246 466.12347 -221.22813 90.390321 1529.2082 -515.52246 0 1016100 -515.52885 -515.52885 -89.236735 -204.31204 -41.30448 -22.093689 -515.52885 0 1016200 -515.5293 -515.5293 -3.385415 6.7160556 0.94973225 -17.822033 -515.5293 0 1016300 -515.5293 -515.5293 -0.06049943 -0.18784526 -0.11343589 0.11978286 -515.5293 0 1016400 -515.5293 -515.5293 -0.046694712 -0.19843367 0.03835718 0.019992357 -515.5293 0 1016500 -515.5293 -515.5293 0.0036482134 -0.00018911947 0.0042834834 0.0068502764 -515.5293 0 1016549 -515.5293 -515.5293 -2.2227354e-05 -0.00010009849 -0.00014773052 0.00018114694 -515.5293 0 Loop time of 0.489188 on 1 procs for 491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.522457896 -515.529302413 -515.529302413 Force two-norm initial, final = 1.28746 2.45481e-07 Force max component initial, final = 1.20982 1.43294e-07 Final line search alpha, max atom move = 1 1.43294e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40635 | 0.40635 | 0.40635 | 0.0 | 83.07 Neigh | 0.028397 | 0.028397 | 0.028397 | 0.0 | 5.80 Comm | 0.014474 | 0.014474 | 0.014474 | 0.0 | 2.96 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.10 Other | | 0.03938 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016549 -515.58165 -515.58165 -327.69806 -98.269297 29.222867 -914.04774 -515.58165 0 1016600 -515.58395 -515.58395 -12.297419 -66.308622 10.311474 19.104892 -515.58395 0 1016700 -515.58404 -515.58404 1.1106672 0.14729952 2.1022437 1.0824584 -515.58404 0 1016800 -515.58404 -515.58404 0.92015717 0.24438173 0.95280044 1.5632894 -515.58404 0 1016900 -515.58404 -515.58404 0.73967188 0.68384139 0.96696204 0.56821221 -515.58404 0 1017000 -515.58404 -515.58404 -0.4381973 -0.64276649 -0.84384114 0.17201574 -515.58404 0 1017100 -515.58404 -515.58404 -0.12896828 -0.25315976 -0.16034663 0.026601552 -515.58404 0 1017200 -515.58404 -515.58404 -0.62472071 -0.75696632 -1.0815179 -0.035677884 -515.58404 0 1017300 -515.58404 -515.58404 -0.0023878241 -0.0039280415 0.023445003 -0.026680434 -515.58404 0 1017371 -515.58404 -515.58404 0.00039971085 0.0053988878 -0.0054066057 0.0012068505 -515.58404 0 Loop time of 0.981024 on 1 procs for 822 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 = -515.581651747 -515.584041782 -515.584041782 Force two-norm initial, final = 0.759294 6.32745e-06 Force max component initial, final = 0.723384 4.2776e-06 Final line search alpha, max atom move = 1 4.2776e-06 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83514 | 0.83514 | 0.83514 | 0.0 | 85.13 Neigh | 0.024681 | 0.024681 | 0.024681 | 0.0 | 2.52 Comm | 0.032928 | 0.032928 | 0.032928 | 0.0 | 3.36 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.10 Other | | 0.0871 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017371 -515.48582 -515.48582 476.09846 -191.55853 136.48443 1483.3695 -515.48582 0 1017400 -515.49162 -515.49162 -38.448347 -8.0334534 -96.691317 -10.620271 -515.49162 0 1017500 -515.49199 -515.49199 3.2209633 5.2999089 5.3122188 -0.94923773 -515.49199 0 1017600 -515.492 -515.492 0.25450312 -1.5178244 3.1004635 -0.81912975 -515.492 0 1017700 -515.492 -515.492 0.045177195 0.017173117 0.16695885 -0.048600377 -515.492 0 1017756 -515.492 -515.492 -0.024518502 -0.034639511 -0.0067452905 -0.032170704 -515.492 0 Loop time of 0.500032 on 1 procs for 385 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.485817785 -515.49200297 -515.49200297 Force two-norm initial, final = 1.24665 8.25406e-05 Force max component initial, final = 1.17367 2.74203e-05 Final line search alpha, max atom move = 1 2.74203e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38713 | 0.38713 | 0.38713 | 0.0 | 77.42 Neigh | 0.055189 | 0.055189 | 0.055189 | 0.0 | 11.04 Comm | 0.015964 | 0.015964 | 0.015964 | 0.0 | 3.19 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.09 Other | | 0.04122 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017756 -515.40464 -515.40464 481.05378 -106.6426 137.9856 1411.8183 -515.40464 0 1017800 -515.40985 -515.40985 -1.2813419 68.931749 4.4222949 -77.198069 -515.40985 0 1017900 -515.41018 -515.41018 3.6074945 5.0587182 5.9999205 -0.23615516 -515.41018 0 1018000 -515.41018 -515.41018 0.86274141 -0.7748591 2.9842186 0.37886472 -515.41018 0 1018100 -515.41019 -515.41019 0.70140875 2.1885167 0.35298525 -0.43727565 -515.41019 0 1018200 -515.41019 -515.41019 -0.078965441 -0.053870138 -0.13980832 -0.043217864 -515.41019 0 1018300 -515.41019 -515.41019 -0.050143376 -0.065732051 -0.021757056 -0.062941021 -515.41019 0 1018326 -515.41019 -515.41019 -0.016564563 -0.043795826 0.0011404133 -0.0070382754 -515.41019 0 Loop time of 0.721571 on 1 procs for 570 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 = -515.404642513 -515.410185664 -515.410185664 Force two-norm initial, final = 1.17965 4.62865e-05 Force max component initial, final = 1.11744 3.46788e-05 Final line search alpha, max atom move = 1 3.46788e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6003 | 0.6003 | 0.6003 | 0.0 | 83.19 Neigh | 0.03575 | 0.03575 | 0.03575 | 0.0 | 4.95 Comm | 0.020886 | 0.020886 | 0.020886 | 0.0 | 2.89 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.10 Other | | 0.0638 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018326 -515.33692 -515.33692 381.72746 -173.64472 95.460171 1223.3669 -515.33692 0 1018400 -515.34098 -515.34098 -2.5066837 -13.631433 -1.2792081 7.3905899 -515.34098 0 1018500 -515.34105 -515.34105 -0.96825758 0.11644104 -2.0251617 -0.99605211 -515.34105 0 1018600 -515.34105 -515.34105 -0.04041519 0.2582703 -0.047032731 -0.33248314 -515.34105 0 1018700 -515.34105 -515.34105 -0.012549114 -0.024918726 0.016902037 -0.029630653 -515.34105 0 1018778 -515.34105 -515.34105 -1.2014822e-06 9.9962717e-06 -6.9765161e-06 -6.6242021e-06 -515.34105 0 Loop time of 0.548136 on 1 procs for 452 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.336923322 -515.341052922 -515.341052922 Force two-norm initial, final = 1.02519 3.15768e-08 Force max component initial, final = 0.968616 7.91772e-09 Final line search alpha, max atom move = 1 7.91772e-09 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45047 | 0.45047 | 0.45047 | 0.0 | 82.18 Neigh | 0.031329 | 0.031329 | 0.031329 | 0.0 | 5.72 Comm | 0.016727 | 0.016727 | 0.016727 | 0.0 | 3.05 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.10 Other | | 0.04896 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1018778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018778 -515.2829 -515.2829 323.34807 -96.948267 73.312183 993.68031 -515.2829 0 1018800 -515.28525 -515.28525 -8.6282198 -49.629766 -18.306583 42.051689 -515.28525 0 1018900 -515.28559 -515.28559 -5.3483703 -13.363593 2.0078848 -4.6894027 -515.28559 0 1019000 -515.28559 -515.28559 2.1597891 0.2013441 3.2794138 2.9986094 -515.28559 0 1019100 -515.28559 -515.28559 0.029547278 0.014014473 0.015140279 0.059487083 -515.28559 0 1019133 -515.28559 -515.28559 0.017082797 0.01252527 0.02271437 0.016008751 -515.28559 0 Loop time of 0.462678 on 1 procs for 355 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 = -515.282895108 -515.285594196 -515.285594196 Force two-norm initial, final = 0.829064 2.52685e-05 Force max component initial, final = 0.786991 1.7994e-05 Final line search alpha, max atom move = 1 1.7994e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37013 | 0.37013 | 0.37013 | 0.0 | 80.00 Neigh | 0.038683 | 0.038683 | 0.038683 | 0.0 | 8.36 Comm | 0.014223 | 0.014223 | 0.014223 | 0.0 | 3.07 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.09 Other | | 0.03913 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 73 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019133 -515.24294 -515.24294 245.32948 -14.704304 43.068343 707.62441 -515.24294 0 1019200 -515.24442 -515.24442 -37.815082 -66.147396 -54.337928 7.0400776 -515.24442 0 1019300 -515.24444 -515.24444 0.53452929 1.0372734 0.12228132 0.44403309 -515.24444 0 1019400 -515.24445 -515.24445 0.14506223 0.2682114 0.11330117 0.05367412 -515.24445 0 1019477 -515.24445 -515.24445 0.0029331896 -0.01958311 0.12530936 -0.096926678 -515.24445 0 Loop time of 0.424065 on 1 procs for 344 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 = -515.242936959 -515.244445098 -515.244445098 Force two-norm initial, final = 0.590473 0.000127282 Force max component initial, final = 0.560569 9.92883e-05 Final line search alpha, max atom move = 1 9.92883e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34539 | 0.34539 | 0.34539 | 0.0 | 81.45 Neigh | 0.028559 | 0.028559 | 0.028559 | 0.0 | 6.73 Comm | 0.012772 | 0.012772 | 0.012772 | 0.0 | 3.01 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.10 Other | | 0.03685 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019477 -515.21793 -515.21793 177.38643 55.336485 21.394431 455.42838 -515.21793 0 1019500 -515.21853 -515.21853 0.44921252 -8.9020038 8.5727951 1.6768463 -515.21853 0 1019600 -515.2186 -515.2186 1.1989342 0.8653483 4.055649 -1.3241948 -515.2186 0 1019700 -515.2186 -515.2186 0.13970324 -0.12985495 1.102797 -0.55383233 -515.2186 0 1019800 -515.2186 -515.2186 -0.03863078 -0.2735946 -0.38215461 0.53985687 -515.2186 0 1019900 -515.2186 -515.2186 0.024187292 0.049011813 0.12266799 -0.09911793 -515.2186 0 1020000 -515.2186 -515.2186 0.023654725 0.0034840725 0.0040706806 0.063409422 -515.2186 0 1020100 -515.2186 -515.2186 0.00093178557 0.0012032755 0.00096995553 0.00062212568 -515.2186 0 1020142 -515.2186 -515.2186 0.0046488683 0.0056271896 0.0057615549 0.0025578604 -515.2186 0 Loop time of 0.947861 on 1 procs for 665 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.217931426 -515.218597523 -515.218597523 Force two-norm initial, final = 0.383771 6.74262e-06 Force max component initial, final = 0.360852 4.56579e-06 Final line search alpha, max atom move = 1 4.56579e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81787 | 0.81787 | 0.81787 | 0.0 | 86.29 Neigh | 0.034515 | 0.034515 | 0.034515 | 0.0 | 3.64 Comm | 0.0233 | 0.0233 | 0.0233 | 0.0 | 2.46 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.09 Other | | 0.07121 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1020142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020142 -515.20635 -515.20635 48.895694 -43.129029 1.923099 187.89301 -515.20635 0 1020200 -515.20647 -515.20647 -5.9960879 -9.6476743 -3.1201612 -5.2204283 -515.20647 0 1020300 -515.20647 -515.20647 -0.063629575 0.056043253 -0.20137183 -0.04556015 -515.20647 0 1020371 -515.20647 -515.20647 0.028348772 0.018922565 0.044283801 0.021839949 -515.20647 0 Loop time of 0.276098 on 1 procs for 229 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.206349983 -515.206471106 -515.206471106 Force two-norm initial, final = 0.161433 4.34137e-05 Force max component initial, final = 0.148895 3.5094e-05 Final line search alpha, max atom move = 1 3.5094e-05 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22607 | 0.22607 | 0.22607 | 0.0 | 81.88 Neigh | 0.016575 | 0.016575 | 0.016575 | 0.0 | 6.00 Comm | 0.0088832 | 0.0088832 | 0.0088832 | 0.0 | 3.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.10 Other | | 0.02425 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1020371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020371 -515.20705 -515.20705 -8.8907575 11.848308 -12.730304 -25.790277 -515.20705 0 1020400 -515.20705 -515.20705 -0.31536128 -4.8912819 0.54805244 3.3971456 -515.20705 0 1020500 -515.20705 -515.20705 0.094456671 0.3585582 0.26216029 -0.33734847 -515.20705 0 1020572 -515.20705 -515.20705 -0.01754623 0.011076043 0.014237255 -0.077951987 -515.20705 0 Loop time of 0.226627 on 1 procs for 201 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.207051428 -515.207052918 -515.207052918 Force two-norm initial, final = 0.025115 7.52028e-05 Force max component initial, final = 0.0204382 6.17753e-05 Final line search alpha, max atom move = 1 6.17753e-05 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19684 | 0.19684 | 0.19684 | 0.0 | 86.86 Neigh | 0.002265 | 0.002265 | 0.002265 | 0.0 | 1.00 Comm | 0.0062287 | 0.0062287 | 0.0062287 | 0.0 | 2.75 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.10 Other | | 0.02099 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1020572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020572 -515.22018 -515.22018 -65.216459 65.941433 -27.007498 -234.58331 -515.22018 0 1020600 -515.22034 -515.22034 7.4009673 15.137931 7.0114607 0.053509881 -515.22034 0 1020700 -515.22036 -515.22036 0.4321072 0.32279293 -2.2952227 3.2687513 -515.22036 0 1020800 -515.22036 -515.22036 0.015858466 -0.029526707 0.0022735082 0.074828596 -515.22036 0 1020900 -515.22036 -515.22036 -0.004324694 -0.0059845788 -0.0029967057 -0.0039927975 -515.22036 0 1020901 -515.22036 -515.22036 0.00043588743 0.00032946733 0.0011554604 -0.00017726548 -515.22036 0 Loop time of 0.381044 on 1 procs for 329 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.2201816 -515.220357787 -515.220357787 Force two-norm initial, final = 0.203481 1.9943e-06 Force max component initial, final = 0.185901 9.15626e-07 Final line search alpha, max atom move = 1 9.15626e-07 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32334 | 0.32334 | 0.32334 | 0.0 | 84.86 Neigh | 0.012161 | 0.012161 | 0.012161 | 0.0 | 3.19 Comm | 0.010994 | 0.010994 | 0.010994 | 0.0 | 2.89 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.11 Other | | 0.03406 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020901 -515.24708 -515.24708 -193.48803 -50.445587 -43.968099 -486.05041 -515.24708 0 1021000 -515.24785 -515.24785 -4.089203 0.83124897 -7.4521056 -5.6467523 -515.24785 0 1021100 -515.24786 -515.24786 -2.7558611 -2.0630649 -3.506334 -2.6981845 -515.24786 0 1021200 -515.24786 -515.24786 -0.0058031742 -0.00029348306 -0.0062149864 -0.010901053 -515.24786 0 1021300 -515.24786 -515.24786 -6.2595248e-05 5.4931143e-06 -0.00011198633 -8.1292524e-05 -515.24786 0 1021400 -515.24786 -515.24786 -3.8021107e-08 3.5511414e-07 -9.4294133e-08 -3.7488332e-07 -515.24786 0 1021417 -515.24786 -515.24786 -2.4399924e-07 -2.4931845e-07 -2.0044639e-07 -2.8223289e-07 -515.24786 0 Loop time of 0.904504 on 1 procs for 516 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.247078754 -515.247860163 -515.247860163 Force two-norm initial, final = 0.409056 4.33253e-10 Force max component initial, final = 0.38516 2.23647e-10 Final line search alpha, max atom move = 1 2.23647e-10 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78238 | 0.78238 | 0.78238 | 0.0 | 86.50 Neigh | 0.038409 | 0.038409 | 0.038409 | 0.0 | 4.25 Comm | 0.017808 | 0.017808 | 0.017808 | 0.0 | 1.97 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.06 Other | | 0.06523 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021417 -515.28922 -515.28922 -228.55757 36.414033 -55.051069 -667.03567 -515.28922 0 1021500 -515.2907 -515.2907 -5.8424412 -15.811291 2.9134707 -4.6295028 -515.2907 0 1021600 -515.29073 -515.29073 -2.7264934 -13.668395 -3.0594298 8.5483445 -515.29073 0 1021700 -515.29073 -515.29073 -0.55847477 -1.2422 -0.74539837 0.31217408 -515.29073 0 1021800 -515.29073 -515.29073 -0.062622161 -0.050600535 -0.050579146 -0.086686803 -515.29073 0 1021900 -515.29073 -515.29073 -0.0036232652 0.0015475399 -0.0043968692 -0.0080204663 -515.29073 0 1021925 -515.29073 -515.29073 0.0040492442 -3.132651e-05 0.014038626 -0.0018595668 -515.29073 0 Loop time of 0.575201 on 1 procs for 508 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 = -515.289216039 -515.29072998 -515.29072998 Force two-norm initial, final = 0.559837 1.18096e-05 Force max component initial, final = 0.528496 1.11208e-05 Final line search alpha, max atom move = 1 1.11208e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47226 | 0.47226 | 0.47226 | 0.0 | 82.10 Neigh | 0.035839 | 0.035839 | 0.035839 | 0.0 | 6.23 Comm | 0.017064 | 0.017064 | 0.017064 | 0.0 | 2.97 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.10 Other | | 0.04934 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021925 -515.34543 -515.34543 -258.84108 117.43696 -64.994844 -828.96535 -515.34543 0 1022000 -515.34779 -515.34779 -20.85876 53.631873 -25.791649 -90.416503 -515.34779 0 1022100 -515.34783 -515.34783 -0.74603212 -0.24341712 -1.6410311 -0.35364817 -515.34783 0 1022200 -515.34783 -515.34783 0.61432623 0.35744663 1.1280272 0.35750491 -515.34783 0 1022300 -515.34783 -515.34783 -1.2211212 1.3131353 -2.3126384 -2.6638606 -515.34783 0 1022400 -515.34783 -515.34783 -0.098604762 -0.15615524 0.049984197 -0.18964324 -515.34783 0 1022500 -515.34783 -515.34783 -0.1360655 -0.077294747 -0.10233473 -0.22856704 -515.34783 0 1022600 -515.34783 -515.34783 -0.01721744 -0.015955731 -0.022218004 -0.013478585 -515.34783 0 1022664 -515.34783 -515.34783 -0.0016206592 0.00080393878 -0.0035845407 -0.0020813756 -515.34783 0 Loop time of 0.88561 on 1 procs for 739 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.345427414 -515.347831535 -515.347831535 Force two-norm initial, final = 0.701609 4.41856e-06 Force max component initial, final = 0.656669 2.83891e-06 Final line search alpha, max atom move = 1 2.83891e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73811 | 0.73811 | 0.73811 | 0.0 | 83.35 Neigh | 0.036312 | 0.036312 | 0.036312 | 0.0 | 4.10 Comm | 0.023616 | 0.023616 | 0.023616 | 0.0 | 2.67 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.09 Other | | 0.08663 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1022664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022664 -515.41411 -515.41411 -282.49885 187.61605 -72.472838 -962.63977 -515.41411 0 1022700 -515.41721 -515.41721 -9.2972479 -6.6919015 -10.798247 -10.401595 -515.41721 0 1022800 -515.41745 -515.41745 -2.328827 -0.34894342 -2.7578609 -3.8796767 -515.41745 0 1022900 -515.41745 -515.41745 0.6646435 0.56112399 0.099643615 1.3331629 -515.41745 0 1023000 -515.41745 -515.41745 0.073667537 0.10129229 0.051120617 0.068589699 -515.41745 0 1023100 -515.41745 -515.41745 7.1577881e-05 -1.5534918e-05 0.00030686928 -7.6600715e-05 -515.41745 0 1023200 -515.41745 -515.41745 9.6984952e-06 3.1809308e-05 -1.0015131e-05 7.3013081e-06 -515.41745 0 1023300 -515.41745 -515.41745 5.1299887e-08 3.0832234e-07 -3.2138195e-07 1.6695927e-07 -515.41745 0 1023313 -515.41745 -515.41745 7.1791858e-10 -2.3376008e-09 -2.3755234e-08 2.824659e-08 -515.41745 0 Loop time of 0.932119 on 1 procs for 649 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.414106115 -515.417448886 -515.417448886 Force two-norm initial, final = 0.821971 4.01022e-11 Force max component initial, final = 0.762392 2.23725e-11 Final line search alpha, max atom move = 1 2.23725e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74568 | 0.74568 | 0.74568 | 0.0 | 80.00 Neigh | 0.03496 | 0.03496 | 0.03496 | 0.0 | 3.75 Comm | 0.048515 | 0.048515 | 0.048515 | 0.0 | 5.20 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.07 Other | | 0.1022 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 71 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023313 -515.49401 -515.49401 -366.02747 112.29821 -109.28061 -1101.1 -515.49401 0 1023400 -515.49843 -515.49843 40.755176 40.780207 81.096539 0.38878263 -515.49843 0 1023500 -515.49851 -515.49851 -0.23543606 8.3075156 -9.9098368 0.89601301 -515.49851 0 1023600 -515.49851 -515.49851 -0.51172273 -0.61280741 -0.48591326 -0.43644751 -515.49851 0 1023700 -515.49851 -515.49851 0.041556938 -0.078404511 0.14778887 0.055286455 -515.49851 0 1023800 -515.49851 -515.49851 0.00081362162 0.00039148621 0.0012576104 0.00079176823 -515.49851 0 1023900 -515.49851 -515.49851 1.7445313e-05 1.5623624e-05 4.0030001e-05 -3.317686e-06 -515.49851 0 1024000 -515.49851 -515.49851 1.3794245e-08 -3.5409982e-09 4.251592e-08 2.4078136e-09 -515.49851 0 1024061 -515.49851 -515.49851 -1.1084175e-07 -1.0612861e-07 -1.2731853e-07 -9.9078101e-08 -515.49851 0 Loop time of 0.831317 on 1 procs for 748 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 = -515.494009684 -515.498513549 -515.498513549 Force two-norm initial, final = 0.931791 1.53116e-10 Force max component initial, final = 0.871835 1.0078e-10 Final line search alpha, max atom move = 1 1.0078e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68334 | 0.68334 | 0.68334 | 0.0 | 82.20 Neigh | 0.051886 | 0.051886 | 0.051886 | 0.0 | 6.24 Comm | 0.024888 | 0.024888 | 0.024888 | 0.0 | 2.99 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.10 Other | | 0.07026 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1024061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024061 -515.58314 -515.58314 -344.98315 193.45732 -101.91169 -1126.4951 -515.58314 0 1024100 -515.58773 -515.58773 116.93378 92.687995 79.326765 178.78659 -515.58773 0 1024200 -515.58802 -515.58802 -10.701857 -30.427356 -22.356108 20.677893 -515.58802 0 1024300 -515.58803 -515.58803 8.0138267 7.5299751 12.567916 3.943589 -515.58803 0 1024400 -515.58803 -515.58803 -0.81256968 2.5857231 -2.0944113 -2.9290208 -515.58803 0 1024500 -515.58803 -515.58803 -0.010939361 -0.0027922622 -0.026974127 -0.0030516938 -515.58803 0 1024600 -515.58803 -515.58803 -0.0029133119 -0.0036775834 -0.0091855578 0.0041232055 -515.58803 0 1024688 -515.58803 -515.58803 -0.0017676846 -0.0041331616 -0.0025948889 0.0014249967 -515.58803 0 Loop time of 0.703359 on 1 procs for 627 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 = -515.583138734 -515.588029534 -515.588029534 Force two-norm initial, final = 0.962654 4.03295e-06 Force max component initial, final = 0.891668 3.27018e-06 Final line search alpha, max atom move = 1 3.27018e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58535 | 0.58535 | 0.58535 | 0.0 | 83.22 Neigh | 0.03904 | 0.03904 | 0.03904 | 0.0 | 5.55 Comm | 0.02036 | 0.02036 | 0.02036 | 0.0 | 2.89 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.09 Other | | 0.05783 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024688 -515.67501 -515.67501 -371.95933 208.58925 -90.618623 -1233.8486 -515.67501 0 1024700 -515.67908 -515.67908 33.341161 -111.74124 265.44455 -53.679827 -515.67908 0 1024800 -515.68043 -515.68043 29.884276 -9.6948531 9.0779684 90.269714 -515.68043 0 1024900 -515.68044 -515.68044 -0.95454018 -4.501316 1.4724881 0.16520732 -515.68044 0 1025000 -515.68044 -515.68044 -1.1784782 2.4387163 -1.0263078 -4.9478431 -515.68044 0 1025100 -515.68044 -515.68044 -0.45560658 -0.65425931 0.14836849 -0.86092892 -515.68044 0 1025200 -515.68044 -515.68044 -0.018941139 0.013471645 -0.055369131 -0.01492593 -515.68044 0 1025300 -515.68044 -515.68044 -5.2751447e-05 0.00020182348 0.00024588517 -0.00060596299 -515.68044 0 1025400 -515.68044 -515.68044 -2.3244026e-07 -3.4243875e-08 -4.3748312e-07 -2.2559377e-07 -515.68044 0 1025500 -515.68044 -515.68044 6.1118532e-08 1.268147e-07 1.9123764e-08 3.7417133e-08 -515.68044 0 1025597 -515.68044 -515.68044 6.5935434e-09 1.0276221e-08 8.9633773e-09 5.4103222e-10 -515.68044 0 Loop time of 0.963324 on 1 procs for 909 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 = -515.675009374 -515.680442564 -515.680442564 Force two-norm initial, final = 1.0439 1.12167e-11 Force max component initial, final = 0.976356 8.12772e-12 Final line search alpha, max atom move = 1 8.12772e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81203 | 0.81203 | 0.81203 | 0.0 | 84.29 Neigh | 0.03995 | 0.03995 | 0.03995 | 0.0 | 4.15 Comm | 0.027768 | 0.027768 | 0.027768 | 0.0 | 2.88 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.10 Other | | 0.08243 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1025597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025597 -515.76385 -515.76385 -387.8007 175.18246 -109.49683 -1229.0877 -515.76385 0 1025600 -515.76471 -515.76471 282.18165 -844.84115 210.5911 1480.795 -515.76471 0 1025700 -515.7686 -515.7686 -3.5098361 -6.1294405 4.1078875 -8.5079554 -515.7686 0 1025800 -515.76862 -515.76862 2.1228319 4.098604 0.018603207 2.2512883 -515.76862 0 1025900 -515.76862 -515.76862 -0.37013648 2.7662206 -1.1342062 -2.7424239 -515.76862 0 1026000 -515.76862 -515.76862 0.60597943 -1.0937409 0.36703271 2.5446465 -515.76862 0 1026100 -515.76862 -515.76862 0.059698197 0.27287427 0.095771513 -0.1895512 -515.76862 0 1026200 -515.76862 -515.76862 0.0023939398 0.010013957 -0.0002205626 -0.0026115752 -515.76862 0 1026300 -515.76862 -515.76862 0.0004969755 0.00019263401 -5.9914705e-05 0.0013582072 -515.76862 0 1026319 -515.76862 -515.76862 0.000257527 0.00025980623 0.00025970049 0.00025307428 -515.76862 0 Loop time of 0.771703 on 1 procs for 722 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 = -515.763851538 -515.7686245 -515.7686245 Force two-norm initial, final = 1.03174 4.30972e-07 Force max component initial, final = 0.972271 2.05425e-07 Final line search alpha, max atom move = 1 2.05425e-07 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64873 | 0.64873 | 0.64873 | 0.0 | 84.07 Neigh | 0.032549 | 0.032549 | 0.032549 | 0.0 | 4.22 Comm | 0.022449 | 0.022449 | 0.022449 | 0.0 | 2.91 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.10 Other | | 0.06701 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1026319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026319 -515.83646 -515.83646 -347.81784 111.73892 -117.46575 -1037.7267 -515.83646 0 1026400 -515.8396 -515.8396 27.839694 27.310124 74.751668 -18.542708 -515.8396 0 1026500 -515.83963 -515.83963 0.22403906 0.82764756 -0.71801441 0.56248403 -515.83963 0 1026600 -515.83963 -515.83963 -1.45342 -1.4369037 -0.29182497 -2.6315314 -515.83963 0 1026700 -515.83963 -515.83963 0.038269442 0.13802499 -0.1205962 0.097379538 -515.83963 0 1026800 -515.83963 -515.83963 0.020683309 0.019616328 0.015580774 0.026852825 -515.83963 0 1026829 -515.83963 -515.83963 0.010149769 0.012007977 0.00090474101 0.01753659 -515.83963 0 Loop time of 0.569083 on 1 procs for 510 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 = -515.836460272 -515.839634495 -515.839634495 Force two-norm initial, final = 0.86657 3.33161e-05 Force max component initial, final = 0.82066 1.38699e-05 Final line search alpha, max atom move = 1 1.38699e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4712 | 0.4712 | 0.4712 | 0.0 | 82.80 Neigh | 0.031923 | 0.031923 | 0.031923 | 0.0 | 5.61 Comm | 0.017036 | 0.017036 | 0.017036 | 0.0 | 2.99 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.10 Other | | 0.04828 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026829 -515.88035 -515.88035 -206.11113 70.891801 -72.70348 -616.52171 -515.88035 0 1026900 -515.88138 -515.88138 -21.78297 -15.872056 -2.2769709 -47.199884 -515.88138 0 1027000 -515.88141 -515.88141 1.8698996 5.9966817 -1.1949857 0.80800295 -515.88141 0 1027100 -515.88141 -515.88141 0.38857955 0.47483335 -0.62097391 1.3118792 -515.88141 0 1027200 -515.88141 -515.88141 -0.023420255 0.17994407 -0.25345305 0.0032482135 -515.88141 0 1027300 -515.88141 -515.88141 -0.00034944045 0.0012580695 0.0030013134 -0.0053077042 -515.88141 0 1027379 -515.88141 -515.88141 1.3799368e-06 -3.2214733e-06 5.789745e-06 1.5715388e-06 -515.88141 0 Loop time of 0.737949 on 1 procs for 550 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.880347383 -515.881410197 -515.881410197 Force two-norm initial, final = 0.514453 9.28906e-09 Force max component initial, final = 0.487444 4.5771e-09 Final line search alpha, max atom move = 1 4.5771e-09 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61235 | 0.61235 | 0.61235 | 0.0 | 82.98 Neigh | 0.054034 | 0.054034 | 0.054034 | 0.0 | 7.32 Comm | 0.018071 | 0.018071 | 0.018071 | 0.0 | 2.45 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.08 Other | | 0.05281 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027379 -515.88607 -515.88607 -36.923835 3.9059999 -15.720173 -98.957332 -515.88607 0 1027400 -515.88608 -515.88608 22.91397 42.721022 21.605913 4.4149761 -515.88608 0 1027500 -515.88608 -515.88608 -0.69332683 0.60620725 0.18762495 -2.8738127 -515.88608 0 1027600 -515.88608 -515.88608 -0.095108144 -0.20873673 -1.0390665 0.96247875 -515.88608 0 1027700 -515.88608 -515.88608 0.15595632 -0.038497103 0.35878574 0.14758032 -515.88608 0 1027800 -515.88608 -515.88608 0.01184978 0.01185945 0.011087655 0.012602235 -515.88608 0 1027900 -515.88608 -515.88608 -3.0487594e-05 -5.9833087e-05 -4.9125509e-05 1.7495815e-05 -515.88608 0 1028000 -515.88608 -515.88608 -1.6021714e-08 -7.2491515e-08 6.6876177e-07 -6.4433539e-07 -515.88608 0 1028100 -515.88608 -515.88608 2.4516228e-08 1.7208108e-08 -7.5357134e-09 6.3876289e-08 -515.88608 0 1028120 -515.88608 -515.88608 1.0288556e-08 7.1709243e-09 8.9100158e-09 1.4784729e-08 -515.88608 0 Loop time of 0.77307 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 = -515.886067482 -515.886082499 -515.886082499 Force two-norm initial, final = 0.0802773 1.92132e-11 Force max component initial, final = 0.0782287 1.16879e-11 Final line search alpha, max atom move = 1 1.16879e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67891 | 0.67891 | 0.67891 | 0.0 | 87.82 Neigh | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.15 Comm | 0.021916 | 0.021916 | 0.021916 | 0.0 | 2.83 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.10 Other | | 0.07014 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1028120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028120 -515.85186 -515.85186 139.06877 -72.949977 45.534527 444.62175 -515.85186 0 1028200 -515.85254 -515.85254 -18.922279 -1.9560998 -37.711377 -17.099361 -515.85254 0 1028300 -515.85255 -515.85255 0.75659704 2.0525201 1.8161897 -1.5989187 -515.85255 0 1028400 -515.85255 -515.85255 0.066342351 0.12195151 0.14231151 -0.06523597 -515.85255 0 1028500 -515.85255 -515.85255 -0.070108072 -0.23824858 0.26842287 -0.2404985 -515.85255 0 1028600 -515.85255 -515.85255 -9.2982694e-05 -0.00037373429 0.0001036337 -8.8474883e-06 -515.85255 0 1028700 -515.85255 -515.85255 2.4026438e-07 -2.129695e-07 1.7969802e-07 7.5406461e-07 -515.85255 0 1028800 -515.85255 -515.85255 -6.9502991e-08 -7.1006357e-08 -7.1919925e-08 -6.558269e-08 -515.85255 0 Loop time of 0.722722 on 1 procs for 680 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 = -515.851860458 -515.852546788 -515.852546788 Force two-norm initial, final = 0.380333 1.17202e-10 Force max component initial, final = 0.351479 5.68572e-11 Final line search alpha, max atom move = 1 5.68572e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61838 | 0.61838 | 0.61838 | 0.0 | 85.56 Neigh | 0.019388 | 0.019388 | 0.019388 | 0.0 | 2.68 Comm | 0.020532 | 0.020532 | 0.020532 | 0.0 | 2.84 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.10 Other | | 0.06356 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1028800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028800 -515.78409 -515.78409 296.62991 -140.04562 100.95018 928.98518 -515.78409 0 1028900 -515.78676 -515.78676 14.228344 13.923979 7.886729 20.874325 -515.78676 0 1029000 -515.78678 -515.78678 -2.1855121 -1.2730557 -2.4653972 -2.8180834 -515.78678 0 1029100 -515.78678 -515.78678 -1.0264103 -2.6361402 -1.2864805 0.84338976 -515.78678 0 1029200 -515.78678 -515.78678 -0.0098169702 -0.051215896 0.031001997 -0.0092370117 -515.78678 0 1029251 -515.78678 -515.78678 0.0079149564 -0.019502043 0.019362677 0.023884235 -515.78678 0 Loop time of 0.512759 on 1 procs for 451 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 = -515.784091139 -515.786775904 -515.786775904 Force two-norm initial, final = 0.788429 4.30805e-05 Force max component initial, final = 0.734439 1.88806e-05 Final line search alpha, max atom move = 1 1.88806e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42095 | 0.42095 | 0.42095 | 0.0 | 82.09 Neigh | 0.032927 | 0.032927 | 0.032927 | 0.0 | 6.42 Comm | 0.015338 | 0.015338 | 0.015338 | 0.0 | 2.99 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.10 Other | | 0.04297 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1029251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029251 -515.69438 -515.69438 415.39484 -182.71563 141.09873 1287.8014 -515.69438 0 1029300 -515.69912 -515.69912 140.11817 18.343269 129.81713 272.19412 -515.69912 0 1029400 -515.69929 -515.69929 -3.3583684 -2.9377936 0.76403106 -7.9013427 -515.69929 0 1029500 -515.69929 -515.69929 -0.036504735 0.024766913 -0.11826039 -0.016020726 -515.69929 0 1029589 -515.69929 -515.69929 0.0087815889 -0.0038909653 0.016728415 0.013507317 -515.69929 0 Loop time of 0.371416 on 1 procs for 338 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.694383187 -515.699289757 -515.699289757 Force two-norm initial, final = 1.08926 1.83389e-05 Force max component initial, final = 1.01831 1.32305e-05 Final line search alpha, max atom move = 1 1.32305e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3031 | 0.3031 | 0.3031 | 0.0 | 81.61 Neigh | 0.02607 | 0.02607 | 0.02607 | 0.0 | 7.02 Comm | 0.011184 | 0.011184 | 0.011184 | 0.0 | 3.01 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.10 Other | | 0.03065 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1029589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029589 -515.59584 -515.59584 444.08658 -240.22489 105.86492 1466.6197 -515.59584 0 1029600 -515.60077 -515.60077 -40.343625 -41.521913 -79.437371 -0.071590886 -515.60077 0 1029700 -515.60199 -515.60199 -8.9722966 -11.175966 -7.5320752 -8.208849 -515.60199 0 1029800 -515.60201 -515.60201 -2.2296159 0.72975703 -2.7118904 -4.7067144 -515.60201 0 1029900 -515.60201 -515.60201 -0.06907147 -0.076417376 -0.078771445 -0.052025588 -515.60201 0 1030000 -515.60201 -515.60201 -5.2349588e-05 -7.8764299e-05 -0.00010654957 2.8265104e-05 -515.60201 0 1030078 -515.60201 -515.60201 -1.6172695e-06 -7.0606596e-06 -8.8040059e-06 1.1012857e-05 -515.60201 0 Loop time of 0.563677 on 1 procs for 489 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 = -515.595838155 -515.602007916 -515.602007916 Force two-norm initial, final = 1.23841 1.2698e-08 Force max component initial, final = 1.16002 8.70941e-09 Final line search alpha, max atom move = 1 8.70941e-09 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44307 | 0.44307 | 0.44307 | 0.0 | 78.60 Neigh | 0.055916 | 0.055916 | 0.055916 | 0.0 | 9.92 Comm | 0.018008 | 0.018008 | 0.018008 | 0.0 | 3.19 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.10 Other | | 0.04604 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 128 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 : 1030078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030078 -515.49902 -515.49902 471.25714 -210.62089 110.9836 1513.4087 -515.49902 0 1030100 -515.50486 -515.50486 -131.83788 -275.54808 -109.30094 -10.664609 -515.50486 0 1030200 -515.50559 -515.50559 -9.449448 -1.0725862 2.1880427 -29.4638 -515.50559 0 1030300 -515.50559 -515.50559 -4.2241035 -1.7168582 -8.0841878 -2.8712644 -515.50559 0 1030400 -515.50559 -515.50559 0.21495506 0.20214985 0.19284345 0.24987188 -515.50559 0 1030500 -515.50559 -515.50559 0.00097922413 0.0089382997 -0.0042344289 -0.0017661985 -515.50559 0 1030600 -515.50559 -515.50559 6.745091e-06 2.0999265e-05 3.5035562e-05 -3.5799554e-05 -515.50559 0 1030681 -515.50559 -515.50559 -1.5997861e-06 -3.7676113e-06 5.0079825e-06 -6.0397295e-06 -515.50559 0 Loop time of 0.833027 on 1 procs for 603 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.49901884 -515.505593765 -515.505593765 Force two-norm initial, final = 1.27303 7.65886e-09 Force max component initial, final = 1.19739 4.77803e-09 Final line search alpha, max atom move = 1 4.77803e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69767 | 0.69767 | 0.69767 | 0.0 | 83.75 Neigh | 0.056567 | 0.056567 | 0.056567 | 0.0 | 6.79 Comm | 0.020475 | 0.020475 | 0.020475 | 0.0 | 2.46 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.08 Other | | 0.05753 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 83 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030681 -515.41151 -515.41151 483.07825 -138.65314 119.08085 1468.807 -515.41151 0 1030700 -515.41687 -515.41687 -169.40849 -382.50799 10.276734 -135.99423 -515.41687 0 1030800 -515.41766 -515.41766 -17.720513 -9.3522825 -35.656603 -8.1526541 -515.41766 0 1030900 -515.41766 -515.41766 -1.3350383 -2.4465561 -0.40172395 -1.156835 -515.41766 0 1031000 -515.41766 -515.41766 -0.59047188 -1.1666729 0.13020598 -0.73494869 -515.41766 0 1031100 -515.41766 -515.41766 1.3258892 1.0579901 2.3536773 0.56600039 -515.41766 0 1031200 -515.41766 -515.41766 0.17276356 0.19235489 0.25177153 0.07416426 -515.41766 0 1031300 -515.41766 -515.41766 -0.12014356 -0.11423726 -0.20141015 -0.044783259 -515.41766 0 1031400 -515.41766 -515.41766 -0.012499934 0.021512992 -0.00010650455 -0.058906289 -515.41766 0 1031476 -515.41766 -515.41766 6.2180268e-05 0.00013508603 2.5743799e-05 2.5710981e-05 -515.41766 0 Loop time of 0.991701 on 1 procs for 795 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.411512531 -515.417661929 -515.417661929 Force two-norm initial, final = 1.22881 1.69482e-07 Force max component initial, final = 1.1625 1.06964e-07 Final line search alpha, max atom move = 1 1.06964e-07 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86877 | 0.86877 | 0.86877 | 0.0 | 87.60 Neigh | 0.024464 | 0.024464 | 0.024464 | 0.0 | 2.47 Comm | 0.023856 | 0.023856 | 0.023856 | 0.0 | 2.41 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.08 Other | | 0.0736 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 53 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031476 -515.33748 -515.33748 410.56163 -171.2563 90.804822 1312.1364 -515.33748 0 1031500 -515.34176 -515.34176 -43.256579 -76.908164 -30.004893 -22.856681 -515.34176 0 1031600 -515.34232 -515.34232 0.69670967 -0.66518693 1.1697069 1.5856091 -515.34232 0 1031700 -515.34232 -515.34232 1.0014562 0.84152948 3.6578815 -1.4950424 -515.34232 0 1031800 -515.34232 -515.34232 -0.026067497 -0.076015231 -0.01516196 0.0129747 -515.34232 0 1031900 -515.34232 -515.34232 -0.0091176706 -0.020736627 -0.014226414 0.0076100289 -515.34232 0 1031987 -515.34232 -515.34232 1.4131423e-05 5.4143302e-05 0.00012277758 -0.00013452662 -515.34232 0 Loop time of 0.581558 on 1 procs for 511 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 = -515.337478745 -515.342321043 -515.342321043 Force two-norm initial, final = 1.09881 1.51252e-07 Force max component initial, final = 1.03888 1.06502e-07 Final line search alpha, max atom move = 1 1.06502e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48127 | 0.48127 | 0.48127 | 0.0 | 82.76 Neigh | 0.031085 | 0.031085 | 0.031085 | 0.0 | 5.35 Comm | 0.017797 | 0.017797 | 0.017797 | 0.0 | 3.06 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.10 Other | | 0.05075 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031987 -515.27679 -515.27679 338.90045 -130.63027 65.532996 1081.7986 -515.27679 0 1032000 -515.27946 -515.27946 162.26036 268.57338 444.64197 -226.43426 -515.27946 0 1032100 -515.28004 -515.28004 6.2171964 6.0309559 7.5204754 5.1001578 -515.28004 0 1032200 -515.28004 -515.28004 -1.1089312 -1.9749165 -1.1809582 -0.17091884 -515.28004 0 1032300 -515.28004 -515.28004 -0.0091117381 -0.030699442 -0.017869172 0.021233399 -515.28004 0 1032400 -515.28004 -515.28004 0.0011393751 0.00271399 -0.0038660753 0.0045702106 -515.28004 0 1032500 -515.28004 -515.28004 2.4752923e-05 -0.00023722779 0.00023058378 8.0902772e-05 -515.28004 0 1032600 -515.28004 -515.28004 6.4516106e-07 1.6835076e-06 1.0556652e-06 -8.036896e-07 -515.28004 0 1032638 -515.28004 -515.28004 5.9998136e-10 -1.483572e-07 8.7526855e-08 6.2630287e-08 -515.28004 0 Loop time of 0.716689 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.276787191 -515.280042052 -515.280042052 Force two-norm initial, final = 0.905176 1.47666e-10 Force max component initial, final = 0.856783 1.17535e-10 Final line search alpha, max atom move = 1 1.17535e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5911 | 0.5911 | 0.5911 | 0.0 | 82.48 Neigh | 0.041514 | 0.041514 | 0.041514 | 0.0 | 5.79 Comm | 0.021633 | 0.021633 | 0.021633 | 0.0 | 3.02 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.03 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.10 Other | | 0.06151 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032638 -515.22963 -515.22963 265.44696 -54.568624 40.310893 810.59861 -515.22963 0 1032700 -515.23156 -515.23156 10.705923 2.1794879 40.189119 -10.250839 -515.23156 0 1032800 -515.23161 -515.23161 0.050560864 -2.251911 3.5995855 -1.1959918 -515.23161 0 1032900 -515.23161 -515.23161 -1.0442092 -0.34083566 -1.2329403 -1.5588516 -515.23161 0 1033000 -515.23161 -515.23161 -0.071144377 0.16213815 -0.057642945 -0.31792834 -515.23161 0 1033100 -515.23161 -515.23161 0.013469711 0.13852594 -0.024223462 -0.073893343 -515.23161 0 1033110 -515.23161 -515.23161 0.0068596837 -0.0033823902 0.023755536 0.0002059051 -515.23161 0 Loop time of 0.504824 on 1 procs for 472 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.229630651 -515.231606876 -515.231606876 Force two-norm initial, final = 0.677571 2.50272e-05 Force max component initial, final = 0.642155 1.88232e-05 Final line search alpha, max atom move = 1 1.88232e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41937 | 0.41937 | 0.41937 | 0.0 | 83.07 Neigh | 0.027403 | 0.027403 | 0.027403 | 0.0 | 5.43 Comm | 0.014934 | 0.014934 | 0.014934 | 0.0 | 2.96 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.09 Other | | 0.04253 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1033110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033110 -515.19712 -515.19712 210.1494 35.635165 22.950594 571.86244 -515.19712 0 1033200 -515.19815 -515.19815 1.8637112 1.9514912 1.995457 1.6441853 -515.19815 0 1033300 -515.19816 -515.19816 -1.1679713 -0.82170735 -2.5753346 -0.10687186 -515.19816 0 1033400 -515.19816 -515.19816 -0.31602129 -1.2269604 -0.020036371 0.29893292 -515.19816 0 1033500 -515.19816 -515.19816 0.39913641 0.55147102 0.39518713 0.25075107 -515.19816 0 1033600 -515.19816 -515.19816 -0.007054939 0.058831568 0.068386133 -0.14838252 -515.19816 0 1033700 -515.19816 -515.19816 0.015627295 -0.017478911 -0.022388749 0.086749544 -515.19816 0 1033800 -515.19816 -515.19816 0.0028183616 -0.010662967 0.00083663281 0.018281419 -515.19816 0 1033806 -515.19816 -515.19816 0.027352072 0.030125356 0.019316926 0.032613934 -515.19816 0 Loop time of 0.749165 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 = -515.197120331 -515.198156071 -515.198156071 Force two-norm initial, final = 0.478999 4.19308e-05 Force max component initial, final = 0.453123 2.58421e-05 Final line search alpha, max atom move = 1 2.58421e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63045 | 0.63045 | 0.63045 | 0.0 | 84.15 Neigh | 0.03176 | 0.03176 | 0.03176 | 0.0 | 4.24 Comm | 0.021652 | 0.021652 | 0.021652 | 0.0 | 2.89 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.10 Other | | 0.06437 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1033806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033806 -515.17938 -515.17938 104.46089 -7.8666624 7.2792756 313.97006 -515.17938 0 1033900 -515.17971 -515.17971 1.8953649 -1.9534009 4.4658562 3.1736393 -515.17971 0 1034000 -515.17971 -515.17971 0.80869238 0.89233016 1.320153 0.21359396 -515.17971 0 1034100 -515.17971 -515.17971 0.57714824 1.428133 0.15294296 0.15036873 -515.17971 0 1034200 -515.17971 -515.17971 -0.18693051 -0.35551297 0.39134971 -0.59662826 -515.17971 0 1034300 -515.17971 -515.17971 -0.029522297 -0.019508238 -0.058677444 -0.010381208 -515.17971 0 1034400 -515.17971 -515.17971 -0.00035857062 -0.0012826659 0.0003445425 -0.00013758842 -515.17971 0 1034410 -515.17971 -515.17971 -0.0014571431 -0.0040195266 0.00099337861 -0.0013452812 -515.17971 0 Loop time of 0.660066 on 1 procs for 604 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 = -515.179383763 -515.179707424 -515.179707424 Force two-norm initial, final = 0.263059 3.46779e-06 Force max component initial, final = 0.24882 3.18573e-06 Final line search alpha, max atom move = 1 3.18573e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56569 | 0.56569 | 0.56569 | 0.0 | 85.70 Neigh | 0.017327 | 0.017327 | 0.017327 | 0.0 | 2.63 Comm | 0.018448 | 0.018448 | 0.018448 | 0.0 | 2.79 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.03 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.11 Other | | 0.0577 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1034410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034410 -515.17405 -515.17405 19.532752 -14.442276 -6.4535668 79.494099 -515.17405 0 1034500 -515.17408 -515.17408 -0.036388516 0.077572422 -0.043034634 -0.14370334 -515.17408 0 1034600 -515.17408 -515.17408 -0.0021608058 -0.041663421 0.00078672684 0.034394277 -515.17408 0 1034675 -515.17408 -515.17408 0.0040003548 0.0040528633 0.0076912701 0.00025693117 -515.17408 0 Loop time of 0.380033 on 1 procs for 265 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.174054137 -515.174077315 -515.174077315 Force two-norm initial, final = 0.0682521 7.13248e-06 Force max component initial, final = 0.063004 6.09594e-06 Final line search alpha, max atom move = 1 6.09594e-06 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33872 | 0.33872 | 0.33872 | 0.0 | 89.13 Neigh | 0.0053682 | 0.0053682 | 0.0053682 | 0.0 | 1.41 Comm | 0.0083916 | 0.0083916 | 0.0083916 | 0.0 | 2.21 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.08 Other | | 0.0272 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034675 -515.18111 -515.18111 -37.388271 39.042373 -18.521183 -132.686 -515.18111 0 1034700 -515.18116 -515.18116 4.6955258 11.033151 5.4836861 -2.4302594 -515.18116 0 1034800 -515.18117 -515.18117 0.76592645 1.0656431 0.097023896 1.1351123 -515.18117 0 1034900 -515.18117 -515.18117 0.8787869 1.0710129 0.9616681 0.60367974 -515.18117 0 1035000 -515.18117 -515.18117 0.84120968 0.214155 1.3637463 0.94572778 -515.18117 0 1035100 -515.18117 -515.18117 -0.0031870676 0.018247014 0.00097936137 -0.028787578 -515.18117 0 1035127 -515.18117 -515.18117 0.0022848702 -0.0013287972 0.018166564 -0.0099831557 -515.18117 0 Loop time of 0.467885 on 1 procs for 452 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.181113893 -515.181168073 -515.181168073 Force two-norm initial, final = 0.115506 5.02888e-05 Force max component initial, final = 0.105164 1.4398e-05 Final line search alpha, max atom move = 1 1.4398e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40668 | 0.40668 | 0.40668 | 0.0 | 86.92 Neigh | 0.0062456 | 0.0062456 | 0.0062456 | 0.0 | 1.33 Comm | 0.012845 | 0.012845 | 0.012845 | 0.0 | 2.75 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.10 Other | | 0.04158 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1035127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035127 -515.2009 -515.2009 -129.58975 6.7593288 -31.735944 -363.79264 -515.2009 0 1035200 -515.20132 -515.20132 -17.459994 -9.0703046 -21.640256 -21.669421 -515.20132 0 1035300 -515.20133 -515.20133 -2.1327715 -1.3966551 -4.5072956 -0.49436385 -515.20133 0 1035400 -515.20133 -515.20133 -0.68469994 -0.37440486 -1.4532954 -0.22639954 -515.20133 0 1035500 -515.20133 -515.20133 -0.0035491799 0.013598507 -0.059928466 0.035682419 -515.20133 0 1035600 -515.20133 -515.20133 -0.00069107357 0.0013813728 -0.0022739832 -0.0011806103 -515.20133 0 1035667 -515.20133 -515.20133 3.634662e-05 0.00021809452 4.1044581e-05 -0.00015009924 -515.20133 0 Loop time of 0.606093 on 1 procs for 540 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 = -515.200898503 -515.201329761 -515.201329761 Force two-norm initial, final = 0.304494 4.45597e-07 Force max component initial, final = 0.288324 1.72832e-07 Final line search alpha, max atom move = 1 1.72832e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50886 | 0.50886 | 0.50886 | 0.0 | 83.96 Neigh | 0.02565 | 0.02565 | 0.02565 | 0.0 | 4.23 Comm | 0.017772 | 0.017772 | 0.017772 | 0.0 | 2.93 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.10 Other | | 0.05311 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1035667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035667 -515.2357 -515.2357 -212.15268 -10.717151 -43.022886 -582.71801 -515.2357 0 1035700 -515.23675 -515.23675 -51.65716 -112.51893 -7.3633019 -35.089247 -515.23675 0 1035800 -515.23684 -515.23684 -1.3483896 -1.6496744 0.59298108 -2.9884754 -515.23684 0 1035900 -515.23684 -515.23684 -0.66246924 -0.55489897 -0.42612225 -1.0063865 -515.23684 0 1036000 -515.23684 -515.23684 -0.48127412 -0.067920837 -0.40077379 -0.97512774 -515.23684 0 1036100 -515.23684 -515.23684 0.033662301 0.014158521 0.036308665 0.050519718 -515.23684 0 1036200 -515.23684 -515.23684 0.0082458569 0.0082201299 0.014600259 0.0019171813 -515.23684 0 1036300 -515.23684 -515.23684 0.00018012876 4.9840123e-05 0.00016945714 0.00032108902 -515.23684 0 1036355 -515.23684 -515.23684 -4.2122583e-05 -3.2377259e-05 -6.1103645e-05 -3.2886845e-05 -515.23684 0 Loop time of 0.770356 on 1 procs for 688 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 = -515.235699248 -515.236837077 -515.236837077 Force two-norm initial, final = 0.487841 8.52096e-08 Force max component initial, final = 0.461785 4.84138e-08 Final line search alpha, max atom move = 1 4.84138e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64606 | 0.64606 | 0.64606 | 0.0 | 83.87 Neigh | 0.035009 | 0.035009 | 0.035009 | 0.0 | 4.54 Comm | 0.021411 | 0.021411 | 0.021411 | 0.0 | 2.78 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.10 Other | | 0.06697 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1036355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036355 -515.28535 -515.28535 -244.06726 75.284264 -51.197546 -756.28849 -515.28535 0 1036400 -515.28721 -515.28721 -59.892432 -104.2432 7.702342 -83.136441 -515.28721 0 1036500 -515.28732 -515.28732 -3.6850297 -6.6432666 -3.5525863 -0.859236 -515.28732 0 1036600 -515.28732 -515.28732 1.6130032 2.509534 -1.6493441 3.9788198 -515.28732 0 1036700 -515.28732 -515.28732 -0.00064947457 -1.194009 0.65756397 0.53449665 -515.28732 0 1036800 -515.28732 -515.28732 -0.032698821 -0.06269025 0.073603171 -0.10900938 -515.28732 0 1036900 -515.28732 -515.28732 -0.0030036256 -0.0040257246 -0.0023957922 -0.00258936 -515.28732 0 1037000 -515.28732 -515.28732 -8.0780259e-05 -5.4359551e-06 -0.00015528157 -8.162325e-05 -515.28732 0 1037100 -515.28732 -515.28732 1.7148391e-05 3.6070227e-05 1.4072789e-05 1.302157e-06 -515.28732 0 1037200 -515.28732 -515.28732 -2.2549929e-08 -4.7456134e-08 6.5763668e-08 -8.5957322e-08 -515.28732 0 1037254 -515.28732 -515.28732 -1.5396208e-09 -6.8775969e-09 9.8629394e-09 -7.604205e-09 -515.28732 0 Loop time of 1.09339 on 1 procs for 899 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.285353371 -515.287322136 -515.287322136 Force two-norm initial, final = 0.636342 1.75603e-11 Force max component initial, final = 0.599229 7.81308e-12 Final line search alpha, max atom move = 1 7.81308e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89207 | 0.89207 | 0.89207 | 0.0 | 81.59 Neigh | 0.045174 | 0.045174 | 0.045174 | 0.0 | 4.13 Comm | 0.028705 | 0.028705 | 0.028705 | 0.0 | 2.63 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.09 Other | | 0.1263 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037254 -515.34861 -515.34861 -272.50661 149.55341 -57.703874 -909.36937 -515.34861 0 1037300 -515.3514 -515.3514 -18.911493 -4.1141929 -40.209704 -12.410581 -515.3514 0 1037400 -515.35153 -515.35153 3.057949 0.99647743 4.39036 3.7870094 -515.35153 0 1037500 -515.35153 -515.35153 -0.23120047 0.3097566 -0.26876288 -0.73459513 -515.35153 0 1037600 -515.35153 -515.35153 -0.11902492 0.38560151 -0.7894362 0.046759932 -515.35153 0 1037700 -515.35153 -515.35153 0.068399355 0.058313384 -0.054801959 0.20168664 -515.35153 0 1037712 -515.35153 -515.35153 0.034033193 0.010488068 0.031564815 0.060046696 -515.35153 0 Loop time of 0.486901 on 1 procs for 458 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.348606503 -515.351534566 -515.351534566 Force two-norm initial, final = 0.771607 8.31987e-05 Force max component initial, final = 0.720369 4.75698e-05 Final line search alpha, max atom move = 1 4.75698e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39909 | 0.39909 | 0.39909 | 0.0 | 81.96 Neigh | 0.032253 | 0.032253 | 0.032253 | 0.0 | 6.62 Comm | 0.014536 | 0.014536 | 0.014536 | 0.0 | 2.99 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.09 Other | | 0.04049 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037712 -515.42372 -515.42372 -311.08212 178.07937 -69.622187 -1041.7036 -515.42372 0 1037800 -515.42768 -515.42768 -5.3937257 -6.9068866 -7.2988203 -1.9754701 -515.42768 0 1037900 -515.4277 -515.4277 -2.1692761 -5.5925121 -1.6175075 0.70219127 -515.4277 0 1038000 -515.4277 -515.4277 0.66805532 0.69463368 0.53406194 0.77547033 -515.4277 0 1038100 -515.4277 -515.4277 0.52721376 0.6666827 0.70042895 0.21452962 -515.4277 0 1038200 -515.4277 -515.4277 -0.17490014 -0.22838043 -0.17195826 -0.12436172 -515.4277 0 1038251 -515.4277 -515.4277 0.0089596264 0.12003393 0.0134857 -0.10664075 -515.4277 0 Loop time of 0.649612 on 1 procs for 539 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.423717547 -515.427698507 -515.427698507 Force two-norm initial, final = 0.886009 0.000143739 Force max component initial, final = 0.825003 9.50288e-05 Final line search alpha, max atom move = 1 9.50288e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51395 | 0.51395 | 0.51395 | 0.0 | 79.12 Neigh | 0.053792 | 0.053792 | 0.053792 | 0.0 | 8.28 Comm | 0.017654 | 0.017654 | 0.017654 | 0.0 | 2.72 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.09 Other | | 0.06354 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038251 -515.51002 -515.51002 -364.50365 145.20639 -91.578181 -1147.1391 -515.51002 0 1038300 -515.5147 -515.5147 -81.210774 -161.2617 -32.568779 -49.801846 -515.5147 0 1038400 -515.51495 -515.51495 -2.3857747 -14.608255 36.162896 -28.711965 -515.51495 0 1038500 -515.51498 -515.51498 -6.7152862 -2.9619113 -12.96289 -4.2210574 -515.51498 0 1038600 -515.51498 -515.51498 0.54979053 -0.32069888 0.1501269 1.8199436 -515.51498 0 1038700 -515.51498 -515.51498 -0.33325344 -0.53911912 -0.1245779 -0.33606328 -515.51498 0 1038800 -515.51498 -515.51498 -0.018033331 -0.034545792 -0.0031523716 -0.01640183 -515.51498 0 1038899 -515.51498 -515.51498 0.00157589 0.00027691913 0.0027083722 0.0017423786 -515.51498 0 Loop time of 0.73493 on 1 procs for 648 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 = -515.510023174 -515.514981012 -515.514981012 Force two-norm initial, final = 0.972309 2.91035e-06 Force max component initial, final = 0.908255 2.14376e-06 Final line search alpha, max atom move = 1 2.14376e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59338 | 0.59338 | 0.59338 | 0.0 | 80.74 Neigh | 0.058428 | 0.058428 | 0.058428 | 0.0 | 7.95 Comm | 0.022788 | 0.022788 | 0.022788 | 0.0 | 3.10 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.09 Other | | 0.05952 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 129 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 : 1038899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038899 -515.60361 -515.60361 -336.25965 215.23148 -78.372294 -1145.6381 -515.60361 0 1038900 -515.60383 -515.60383 268.82707 377.01346 281.9303 147.53747 -515.60383 0 1039000 -515.60883 -515.60883 -72.677856 -96.481493 -124.70316 3.1510894 -515.60883 0 1039100 -515.60891 -515.60891 -2.2370342 -5.0261049 -3.4836347 1.798637 -515.60891 0 1039200 -515.60892 -515.60892 -1.9868612 0.90032209 -4.2882657 -2.5726399 -515.60892 0 1039300 -515.60892 -515.60892 0.015687844 0.57691137 -0.13007398 -0.39977386 -515.60892 0 1039400 -515.60892 -515.60892 -0.22132845 -0.43093868 -0.23763551 0.0045888591 -515.60892 0 1039500 -515.60892 -515.60892 0.00078495627 -0.029496209 0.0011001051 0.030750973 -515.60892 0 1039559 -515.60892 -515.60892 -0.038850388 -0.05320154 -0.039856577 -0.023493047 -515.60892 0 Loop time of 0.79079 on 1 procs for 660 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.603610083 -515.608915734 -515.608915734 Force two-norm initial, final = 0.980904 5.62562e-05 Force max component initial, final = 0.906783 4.20902e-05 Final line search alpha, max atom move = 1 4.20902e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59491 | 0.59491 | 0.59491 | 0.0 | 75.23 Neigh | 0.097098 | 0.097098 | 0.097098 | 0.0 | 12.28 Comm | 0.020427 | 0.020427 | 0.020427 | 0.0 | 2.58 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.09 Other | | 0.07753 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039559 -515.69862 -515.69862 -433.39652 156.87123 -102.69549 -1354.3653 -515.69862 0 1039600 -515.70419 -515.70419 -37.201146 -96.96299 -142.08554 127.44509 -515.70419 0 1039700 -515.7045 -515.7045 -16.833656 -18.557365 -19.526466 -12.417137 -515.7045 0 1039800 -515.70451 -515.70451 1.5919318 -6.3076933 -4.0003437 15.083833 -515.70451 0 1039900 -515.70451 -515.70451 2.8208452 3.6801145 2.4875739 2.2948473 -515.70451 0 1040000 -515.70451 -515.70451 0.013830407 -0.88852197 0.53027762 0.39973557 -515.70451 0 1040057 -515.70451 -515.70451 0.046275232 0.0041719604 0.030418284 0.10423545 -515.70451 0 Loop time of 0.552221 on 1 procs for 498 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 = -515.698617883 -515.704511138 -515.704511138 Force two-norm initial, final = 1.1328 8.76609e-05 Force max component initial, final = 1.07165 8.24883e-05 Final line search alpha, max atom move = 1 8.24883e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44401 | 0.44401 | 0.44401 | 0.0 | 80.40 Neigh | 0.045199 | 0.045199 | 0.045199 | 0.0 | 8.18 Comm | 0.016969 | 0.016969 | 0.016969 | 0.0 | 3.07 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.10 Other | | 0.04542 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040057 -515.7864 -515.7864 -420.40877 112.7907 -117.48367 -1256.5333 -515.7864 0 1040100 -515.79101 -515.79101 -135.60603 -304.98121 9.7852014 -111.62206 -515.79101 0 1040200 -515.7912 -515.7912 0.35272163 -0.40833185 3.0009048 -1.5344081 -515.7912 0 1040300 -515.7912 -515.7912 0.60917248 -0.8725118 1.3916307 1.3083985 -515.7912 0 1040400 -515.7912 -515.7912 0.2727846 1.0852523 -0.85782117 0.59092261 -515.7912 0 1040500 -515.7912 -515.7912 -0.012050642 -0.069717663 0.042544912 -0.0089791735 -515.7912 0 1040600 -515.7912 -515.7912 -0.0043106209 0.0034169577 0.0078276678 -0.024176488 -515.7912 0 1040700 -515.7912 -515.7912 -0.0045926316 -0.0019780969 -0.0048205074 -0.0069792905 -515.7912 0 1040790 -515.7912 -515.7912 -1.3051481e-05 -2.563396e-05 1.2583122e-05 -2.6103604e-05 -515.7912 0 Loop time of 0.870535 on 1 procs for 733 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.78640029 -515.791203205 -515.791203205 Force two-norm initial, final = 1.04722 1.45578e-07 Force max component initial, final = 0.993908 3.34133e-08 Final line search alpha, max atom move = 1 3.34133e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74424 | 0.74424 | 0.74424 | 0.0 | 85.49 Neigh | 0.030632 | 0.030632 | 0.030632 | 0.0 | 3.52 Comm | 0.035431 | 0.035431 | 0.035431 | 0.0 | 4.07 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.08 Other | | 0.05937 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1040790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040790 -515.85356 -515.85356 -314.32693 81.879244 -79.986699 -944.87332 -515.85356 0 1040800 -515.85566 -515.85566 -94.559111 -132.03086 -48.719484 -102.92699 -515.85566 0 1040900 -515.85616 -515.85616 -8.0948515 -6.126962 -21.261386 3.1037935 -515.85616 0 1041000 -515.85618 -515.85618 -4.5986952 -5.0568486 -6.0316006 -2.7076363 -515.85618 0 1041100 -515.85618 -515.85618 -0.93999501 -1.1586351 -1.2090954 -0.45225457 -515.85618 0 1041200 -515.85618 -515.85618 0.22355625 0.22844228 0.2478158 0.19441067 -515.85618 0 1041300 -515.85618 -515.85618 -0.0023053167 0.0021110091 0.0010351109 -0.01006207 -515.85618 0 1041399 -515.85618 -515.85618 -1.8635399e-05 9.4722691e-07 3.2103567e-05 -8.8956992e-05 -515.85618 0 Loop time of 0.625777 on 1 procs for 609 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.853556343 -515.856177185 -515.856177185 Force two-norm initial, final = 0.785884 1.00983e-07 Force max component initial, final = 0.747165 7.03505e-08 Final line search alpha, max atom move = 1 7.03505e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5295 | 0.5295 | 0.5295 | 0.0 | 84.61 Neigh | 0.027718 | 0.027718 | 0.027718 | 0.0 | 4.43 Comm | 0.017452 | 0.017452 | 0.017452 | 0.0 | 2.79 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.09 Other | | 0.05041 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041399 -515.88792 -515.88792 -162.35184 26.93952 -28.186657 -485.80838 -515.88792 0 1041400 -515.88795 -515.88795 99.292716 152.55701 126.96447 18.356666 -515.88795 0 1041500 -515.88856 -515.88856 -8.2545489 -2.3038433 -21.116656 -1.3431474 -515.88856 0 1041600 -515.88856 -515.88856 -0.39442555 -0.89022266 -0.50356484 0.21051087 -515.88856 0 1041700 -515.88856 -515.88856 0.42038876 0.39900498 0.24015017 0.62201113 -515.88856 0 1041800 -515.88856 -515.88856 -0.024115726 0.14259176 0.071987017 -0.28692596 -515.88856 0 1041900 -515.88856 -515.88856 -0.018134054 -0.028838955 -0.012636171 -0.012927037 -515.88856 0 1042000 -515.88856 -515.88856 -0.00085510495 -0.0004412251 -0.00013154273 -0.001992547 -515.88856 0 1042100 -515.88856 -515.88856 -1.8832642e-06 -8.5731266e-06 1.6947957e-05 -1.4024623e-05 -515.88856 0 1042155 -515.88856 -515.88856 -4.107852e-08 -1.8055691e-09 3.1323556e-10 -1.2174323e-07 -515.88856 0 Loop time of 0.753689 on 1 procs for 756 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 = -515.887920492 -515.888562311 -515.888562311 Force two-norm initial, final = 0.401183 3.22032e-09 Force max component initial, final = 0.384075 7.36731e-10 Final line search alpha, max atom move = 1 7.36731e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64062 | 0.64062 | 0.64062 | 0.0 | 85.00 Neigh | 0.024966 | 0.024966 | 0.024966 | 0.0 | 3.31 Comm | 0.021738 | 0.021738 | 0.021738 | 0.0 | 2.88 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.10 Other | | 0.06549 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042155 -515.88251 -515.88251 11.426572 -47.126525 32.42261 48.983631 -515.88251 0 1042200 -515.88253 -515.88253 0.068505461 -1.4039414 1.4191487 0.19030903 -515.88253 0 1042300 -515.88253 -515.88253 0.10436187 0.088826607 0.13694262 0.087316392 -515.88253 0 1042308 -515.88253 -515.88253 -0.061603819 -0.048130048 -0.13653512 -0.00014628537 -515.88253 0 Loop time of 0.142637 on 1 procs for 153 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 = -515.882506292 -515.882528548 -515.882528548 Force two-norm initial, final = 0.064889 0.000130655 Force max component initial, final = 0.0387218 0.000107931 Final line search alpha, max atom move = 1 0.000107931 Iterations, force evaluations = 153 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1249 | 0.1249 | 0.1249 | 0.0 | 87.57 Neigh | 0.0014908 | 0.0014908 | 0.0014908 | 0.0 | 1.05 Comm | 0.0039077 | 0.0039077 | 0.0039077 | 0.0 | 2.74 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.06 Modify | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.09 Other | | 0.01211 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1042308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042308 -515.83837 -515.83837 183.53727 -121.96435 92.192533 580.38364 -515.83837 0 1042400 -515.83948 -515.83948 -0.22151092 6.7722313 -9.8278457 2.3910817 -515.83948 0 1042500 -515.83948 -515.83948 -0.41009316 -0.48093069 -0.71038203 -0.038966763 -515.83948 0 1042600 -515.83948 -515.83948 -0.01015923 0.0071797239 -0.0036609109 -0.033996503 -515.83948 0 1042700 -515.83948 -515.83948 -0.010418703 -0.01854475 -0.0051981179 -0.0075132402 -515.83948 0 1042800 -515.83948 -515.83948 2.5559902e-05 5.3473421e-05 7.2378454e-05 -4.917217e-05 -515.83948 0 1042818 -515.83948 -515.83948 6.3775593e-07 1.967686e-05 1.0090898e-05 -2.785449e-05 -515.83948 0 Loop time of 0.494033 on 1 procs for 510 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 = -515.838370169 -515.839483258 -515.839483258 Force two-norm initial, final = 0.50149 4.74225e-08 Force max component initial, final = 0.4588 2.20179e-08 Final line search alpha, max atom move = 1 2.20179e-08 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42222 | 0.42222 | 0.42222 | 0.0 | 85.46 Neigh | 0.015626 | 0.015626 | 0.015626 | 0.0 | 3.16 Comm | 0.014001 | 0.014001 | 0.014001 | 0.0 | 2.83 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.09 Other | | 0.04164 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1042818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042818 -515.7641 -515.7641 330.02537 -178.34732 142.00376 1026.4197 -515.7641 0 1042900 -515.76728 -515.76728 15.120455 49.026045 18.477854 -22.142535 -515.76728 0 1043000 -515.76731 -515.76731 0.059746257 0.2601575 0.40082493 -0.48174366 -515.76731 0 1043100 -515.76731 -515.76731 -0.46328432 -0.5054918 -0.42506399 -0.45929717 -515.76731 0 1043200 -515.76731 -515.76731 0.0022856767 0.018027385 -0.011186439 1.6084374e-05 -515.76731 0 1043207 -515.76731 -515.76731 -0.0041867533 0.052615785 0.061764529 -0.12694057 -515.76731 0 Loop time of 0.557823 on 1 procs for 389 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.764095201 -515.767308349 -515.767308349 Force two-norm initial, final = 0.875808 0.000120761 Force max component initial, final = 0.811493 0.000100349 Final line search alpha, max atom move = 1 0.000100349 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48643 | 0.48643 | 0.48643 | 0.0 | 87.20 Neigh | 0.026092 | 0.026092 | 0.026092 | 0.0 | 4.68 Comm | 0.012026 | 0.012026 | 0.012026 | 0.0 | 2.16 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.07 Other | | 0.03279 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1043207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043207 -515.67259 -515.67259 387.95627 -256.54625 115.05712 1305.3579 -515.67259 0 1043300 -515.67753 -515.67753 -8.3312452 -18.01406 3.7505828 -10.730258 -515.67753 0 1043400 -515.67758 -515.67758 -6.3812099 -16.576847 0.77334772 -3.3401303 -515.67758 0 1043500 -515.67758 -515.67758 0.88664157 0.77824141 1.0506821 0.83100124 -515.67758 0 1043600 -515.67758 -515.67758 -0.10837413 -0.052923328 0.11990634 -0.39210541 -515.67758 0 1043700 -515.67758 -515.67758 -4.9358103e-06 2.5571412e-06 -1.8699961e-05 1.3353893e-06 -515.67758 0 1043800 -515.67758 -515.67758 -5.2644529e-07 2.0466987e-06 -3.4324349e-06 -1.9359971e-07 -515.67758 0 1043859 -515.67758 -515.67758 2.9536759e-09 -1.5841013e-08 -3.849567e-09 2.8551607e-08 -515.67758 0 Loop time of 0.875174 on 1 procs for 652 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672591602 -515.677583053 -515.677583053 Force two-norm initial, final = 1.11026 3.39582e-11 Force max component initial, final = 1.03224 2.25747e-11 Final line search alpha, max atom move = 1 2.25747e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74507 | 0.74507 | 0.74507 | 0.0 | 85.13 Neigh | 0.048271 | 0.048271 | 0.048271 | 0.0 | 5.52 Comm | 0.021581 | 0.021581 | 0.021581 | 0.0 | 2.47 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.08 Other | | 0.05946 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1043859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043859 -515.57611 -515.57611 448.30307 -245.07724 127.38357 1462.6029 -515.57611 0 1043900 -515.5819 -515.5819 79.611547 65.635511 25.952957 147.24617 -515.5819 0 1044000 -515.58216 -515.58216 -2.9050331 -8.4401869 -5.5035724 5.22866 -515.58216 0 1044100 -515.58217 -515.58217 -2.5648631 -2.4655129 -2.0146475 -3.2144287 -515.58217 0 1044200 -515.58217 -515.58217 -0.12156672 -0.099793067 -0.076412263 -0.18849483 -515.58217 0 1044300 -515.58217 -515.58217 -0.019182693 -0.0055368199 -0.03423708 -0.017774178 -515.58217 0 1044400 -515.58217 -515.58217 -0.0005069356 -0.00082542602 -0.0002422118 -0.00045316899 -515.58217 0 1044417 -515.58217 -515.58217 0.00060728006 -0.00014482532 0.00092801535 0.0010386502 -515.58217 0 Loop time of 0.586678 on 1 procs for 558 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 = -515.576112073 -515.582169189 -515.582169189 Force two-norm initial, final = 1.23617 1.16382e-06 Force max component initial, final = 1.15689 8.21445e-07 Final line search alpha, max atom move = 1 8.21445e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47879 | 0.47879 | 0.47879 | 0.0 | 81.61 Neigh | 0.043633 | 0.043633 | 0.043633 | 0.0 | 7.44 Comm | 0.017411 | 0.017411 | 0.017411 | 0.0 | 2.97 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.09 Other | | 0.04619 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1044417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044417 -515.63834 -515.63834 -329.43776 -92.186903 43.185975 -939.31236 -515.63834 0 1044500 -515.64087 -515.64087 28.341669 34.148122 26.4853 24.391585 -515.64087 0 1044600 -515.6409 -515.6409 0.45078421 -2.7608646 0.48943139 3.6237859 -515.6409 0 1044700 -515.6409 -515.6409 -0.21874011 0.0029325844 -0.41489805 -0.24425487 -515.6409 0 1044788 -515.6409 -515.6409 -0.010045498 -0.00090646738 -0.0018164449 -0.02741358 -515.6409 0 Loop time of 0.580154 on 1 procs for 371 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.638342523 -515.640904477 -515.640904477 Force two-norm initial, final = 0.780983 2.43287e-05 Force max component initial, final = 0.743206 2.16915e-05 Final line search alpha, max atom move = 1 2.16915e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45225 | 0.45225 | 0.45225 | 0.0 | 77.95 Neigh | 0.034221 | 0.034221 | 0.034221 | 0.0 | 5.90 Comm | 0.029104 | 0.029104 | 0.029104 | 0.0 | 5.02 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.07 Other | | 0.0641 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1044788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044788 -515.54588 -515.54588 460.02203 -216.37653 174.66357 1421.779 -515.54588 0 1044800 -515.55037 -515.55037 141.03802 306.06675 -21.888444 138.93575 -515.55037 0 1044900 -515.55148 -515.55148 28.825702 58.563713 0.88795608 27.025436 -515.55148 0 1045000 -515.55149 -515.55149 0.60272327 7.0516049 -3.4044591 -1.838976 -515.55149 0 1045100 -515.55149 -515.55149 -0.12906033 0.077600826 -0.26541741 -0.19936442 -515.55149 0 1045200 -515.55149 -515.55149 -0.00010367377 0.00019259878 0.00014627158 -0.00064989166 -515.55149 0 1045300 -515.55149 -515.55149 -1.9589142e-06 -6.9899666e-06 3.9143414e-06 -2.8011173e-06 -515.55149 0 1045400 -515.55149 -515.55149 -1.5122239e-09 2.9140924e-08 -4.3906066e-08 1.022847e-08 -515.55149 0 1045427 -515.55149 -515.55149 -5.7031176e-09 -8.9094145e-09 -5.9473989e-09 -2.2525394e-09 -515.55149 0 Loop time of 0.795251 on 1 procs for 639 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 = -515.545876394 -515.551494106 -515.551494106 Force two-norm initial, final = 1.20165 1.12279e-11 Force max component initial, final = 1.12468 7.05089e-12 Final line search alpha, max atom move = 1 7.05089e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66271 | 0.66271 | 0.66271 | 0.0 | 83.33 Neigh | 0.036938 | 0.036938 | 0.036938 | 0.0 | 4.64 Comm | 0.023306 | 0.023306 | 0.023306 | 0.0 | 2.93 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.10 Other | | 0.07134 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1045427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045427 -515.465 -515.465 474.86169 -131.59789 171.78776 1384.3952 -515.465 0 1045500 -515.47012 -515.47012 4.2320191 41.894757 -17.437595 -11.761105 -515.47012 0 1045600 -515.47021 -515.47021 -3.7480118 -4.5600361 -0.57267123 -6.1113281 -515.47021 0 1045700 -515.47021 -515.47021 0.26836801 0.51757151 -0.13502427 0.42255679 -515.47021 0 1045800 -515.47021 -515.47021 1.0041779 1.2205284 1.2292309 0.5627743 -515.47021 0 1045900 -515.47021 -515.47021 0.0072633748 0.0072932766 0.0095724137 0.0049244341 -515.47021 0 1045905 -515.47021 -515.47021 -0.020237347 -0.068888198 -0.0065436831 0.014719839 -515.47021 0 Loop time of 0.625442 on 1 procs for 478 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 = -515.464996766 -515.470214864 -515.470214864 Force two-norm initial, final = 1.1609 5.90195e-05 Force max component initial, final = 1.09545 5.45333e-05 Final line search alpha, max atom move = 1 5.45333e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50573 | 0.50573 | 0.50573 | 0.0 | 80.86 Neigh | 0.045317 | 0.045317 | 0.045317 | 0.0 | 7.25 Comm | 0.019034 | 0.019034 | 0.019034 | 0.0 | 3.04 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.10 Other | | 0.05464 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1045905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045905 -515.39729 -515.39729 401.72842 -154.64215 133.79153 1226.0359 -515.39729 0 1046000 -515.40131 -515.40131 2.9513001 1.8476325 4.3263437 2.6799241 -515.40131 0 1046100 -515.40131 -515.40131 -2.0776789 -0.2855439 -1.7483658 -4.1991269 -515.40131 0 1046200 -515.40131 -515.40131 -0.93597834 -2.0274519 0.60231383 -1.3827969 -515.40131 0 1046300 -515.40131 -515.40131 -0.012390525 -0.12246009 0.010065698 0.075222814 -515.40131 0 1046400 -515.40131 -515.40131 -0.00081319257 0.0059578954 -0.010520986 0.0021235129 -515.40131 0 1046478 -515.40131 -515.40131 -0.0026044854 -0.0026271719 -0.0031205281 -0.0020657563 -515.40131 0 Loop time of 0.708038 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 = -515.397286371 -515.401312609 -515.401312609 Force two-norm initial, final = 1.02766 3.89531e-06 Force max component initial, final = 0.97047 2.47075e-06 Final line search alpha, max atom move = 1 2.47075e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58801 | 0.58801 | 0.58801 | 0.0 | 83.05 Neigh | 0.033944 | 0.033944 | 0.033944 | 0.0 | 4.79 Comm | 0.021022 | 0.021022 | 0.021022 | 0.0 | 2.97 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.10 Other | | 0.06423 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1046478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046478 -515.34283 -515.34283 347.21545 -105.35241 106.47309 1040.5257 -515.34283 0 1046500 -515.34533 -515.34533 -179.79738 -199.33438 -372.54965 32.491885 -515.34533 0 1046600 -515.34571 -515.34571 -3.6575744 -4.2486793 -2.5839089 -4.1401349 -515.34571 0 1046700 -515.34571 -515.34571 -1.6157905 -2.8928325 -0.09554989 -1.858989 -515.34571 0 1046800 -515.34571 -515.34571 -0.90591347 -0.70142067 -1.2412941 -0.77502558 -515.34571 0 1046900 -515.34571 -515.34571 -0.085678376 -0.055590752 -0.084976619 -0.11646776 -515.34571 0 1047000 -515.34571 -515.34571 -0.00013638732 -5.6890776e-05 -4.8238575e-05 -0.00030403261 -515.34571 0 1047036 -515.34571 -515.34571 -0.0010483265 -0.00025828218 -0.0018232173 -0.0010634802 -515.34571 0 Loop time of 0.672126 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 = -515.34282795 -515.345714398 -515.345714398 Force two-norm initial, final = 0.867563 1.68794e-06 Force max component initial, final = 0.823869 1.44397e-06 Final line search alpha, max atom move = 1 1.44397e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56355 | 0.56355 | 0.56355 | 0.0 | 83.85 Neigh | 0.027929 | 0.027929 | 0.027929 | 0.0 | 4.16 Comm | 0.019618 | 0.019618 | 0.019618 | 0.0 | 2.92 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.11 Other | | 0.06019 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1047036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047036 -515.30335 -515.30335 279.44875 -15.874168 74.317659 779.90276 -515.30335 0 1047100 -515.30495 -515.30495 0.066794191 9.9028389 -9.3255901 -0.37686623 -515.30495 0 1047200 -515.30499 -515.30499 -4.5112458 -7.7211291 -2.8404451 -2.9721632 -515.30499 0 1047300 -515.30499 -515.30499 -0.54650231 -0.046058459 -0.90492222 -0.68852625 -515.30499 0 1047400 -515.30499 -515.30499 -0.21691801 -0.45789757 -0.25280496 0.0599485 -515.30499 0 1047500 -515.30499 -515.30499 -0.0054391368 0.0068236359 -0.022924005 -0.00021704168 -515.30499 0 1047563 -515.30499 -515.30499 0.0034237633 0.0072893746 0.0069446971 -0.0039627819 -515.30499 0 Loop time of 0.664518 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.30334685 -515.304987238 -515.304987238 Force two-norm initial, final = 0.647824 1.03165e-05 Force max component initial, final = 0.617674 5.77432e-06 Final line search alpha, max atom move = 1 5.77432e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5472 | 0.5472 | 0.5472 | 0.0 | 82.35 Neigh | 0.037802 | 0.037802 | 0.037802 | 0.0 | 5.69 Comm | 0.019997 | 0.019997 | 0.019997 | 0.0 | 3.01 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.10 Other | | 0.05874 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1047563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047563 -515.27875 -515.27875 187.29811 51.305943 36.653805 473.93457 -515.27875 0 1047600 -515.2794 -515.2794 -18.345779 -37.259335 -7.6253088 -10.152693 -515.2794 0 1047700 -515.27943 -515.27943 -0.55237164 -0.10141665 -0.35578684 -1.1999114 -515.27943 0 1047800 -515.27944 -515.27944 0.2391985 0.21808116 0.20067932 0.29883504 -515.27944 0 1047900 -515.27944 -515.27944 0.13069561 0.14601819 0.35278884 -0.10672021 -515.27944 0 1048000 -515.27944 -515.27944 0.013430185 -0.050315016 0.02529125 0.065314322 -515.27944 0 1048100 -515.27944 -515.27944 0.0012985203 0.0030140559 -0.00020128086 0.0010827859 -515.27944 0 1048129 -515.27944 -515.27944 -3.6943622e-05 -0.00010769261 4.4689261e-05 -4.7827513e-05 -515.27944 0 Loop time of 0.723861 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 = -515.278748934 -515.279435335 -515.279435335 Force two-norm initial, final = 0.397927 1.74274e-07 Force max component initial, final = 0.375427 8.5319e-08 Final line search alpha, max atom move = 1 8.5319e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60618 | 0.60618 | 0.60618 | 0.0 | 83.74 Neigh | 0.029783 | 0.029783 | 0.029783 | 0.0 | 4.11 Comm | 0.021188 | 0.021188 | 0.021188 | 0.0 | 2.93 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.10 Other | | 0.06585 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048129 -515.2674 -515.2674 47.440156 -44.291608 5.8437642 180.76831 -515.2674 0 1048200 -515.26751 -515.26751 -1.2604115 0.10966945 -2.6927295 -1.1981745 -515.26751 0 1048300 -515.26751 -515.26751 0.36434015 0.45446101 0.38537385 0.25318559 -515.26751 0 1048400 -515.26751 -515.26751 0.059926945 0.028606117 0.035464604 0.11571011 -515.26751 0 1048500 -515.26751 -515.26751 0.089421927 0.086127509 0.10267997 0.079458301 -515.26751 0 1048600 -515.26751 -515.26751 -4.1580433e-06 1.9085138e-05 -6.9238214e-06 -2.4635446e-05 -515.26751 0 1048700 -515.26751 -515.26751 -2.0360247e-06 2.1650316e-05 -1.9057211e-05 -8.7011785e-06 -515.26751 0 1048776 -515.26751 -515.26751 -1.7644163e-07 -8.1038765e-08 -2.1951254e-07 -2.2877358e-07 -515.26751 0 Loop time of 0.77018 on 1 procs for 647 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.267400303 -515.26751455 -515.26751455 Force two-norm initial, final = 0.156055 2.84689e-10 Force max component initial, final = 0.143215 1.81245e-10 Final line search alpha, max atom move = 1 1.81245e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66615 | 0.66615 | 0.66615 | 0.0 | 86.49 Neigh | 0.014806 | 0.014806 | 0.014806 | 0.0 | 1.92 Comm | 0.020952 | 0.020952 | 0.020952 | 0.0 | 2.72 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.10 Other | | 0.06739 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1048776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048776 -515.26831 -515.26831 -10.772151 12.919273 -13.840701 -31.395023 -515.26831 0 1048800 -515.26831 -515.26831 -1.2718902 -6.9221583 -1.4059719 4.5124597 -515.26831 0 1048900 -515.26831 -515.26831 -0.044811717 0.17324403 -0.27848213 -0.029197051 -515.26831 0 1049000 -515.26831 -515.26831 0.036279113 0.019299364 0.087593894 0.0019440815 -515.26831 0 1049100 -515.26831 -515.26831 -0.009399647 0.014403354 -0.04679336 0.0041910646 -515.26831 0 1049200 -515.26831 -515.26831 -0.00097146033 -0.00065878419 -0.00086559834 -0.0013899985 -515.26831 0 1049276 -515.26831 -515.26831 -1.3830828e-07 -1.9921718e-07 2.4043545e-07 -4.561431e-07 -515.26831 0 Loop time of 0.667254 on 1 procs for 500 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.268307771 -515.268310024 -515.268310024 Force two-norm initial, final = 0.0296665 2.9916e-09 Force max component initial, final = 0.0248741 6.38525e-10 Final line search alpha, max atom move = 1 6.38525e-10 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.566 | 0.566 | 0.566 | 0.0 | 84.82 Neigh | 0.0015142 | 0.0015142 | 0.0015142 | 0.0 | 0.23 Comm | 0.016243 | 0.016243 | 0.016243 | 0.0 | 2.43 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.012841 | 0.012841 | 0.012841 | 0.0 | 1.92 Other | | 0.07055 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1049276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049276 -515.28165 -515.28165 -67.323009 69.302296 -32.913623 -238.3577 -515.28165 0 1049300 -515.28181 -515.28181 -6.6762523 -1.5048295 -25.510339 6.9864118 -515.28181 0 1049400 -515.28183 -515.28183 -0.27200092 0.22229254 -2.0309949 0.9926996 -515.28183 0 1049500 -515.28183 -515.28183 -0.046099074 0.14236062 -0.035711947 -0.24494589 -515.28183 0 1049533 -515.28183 -515.28183 0.046937342 0.041382675 0.021936986 0.077492366 -515.28183 0 Loop time of 0.308797 on 1 procs for 257 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 = -515.281647335 -515.281829902 -515.281829902 Force two-norm initial, final = 0.207733 0.00010093 Force max component initial, final = 0.188848 6.13973e-05 Final line search alpha, max atom move = 1 6.13973e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25946 | 0.25946 | 0.25946 | 0.0 | 84.02 Neigh | 0.013328 | 0.013328 | 0.013328 | 0.0 | 4.32 Comm | 0.0088208 | 0.0088208 | 0.0088208 | 0.0 | 2.86 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.10 Other | | 0.02681 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1049533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049533 -515.30879 -515.30879 -198.00678 -49.980701 -55.61279 -488.42686 -515.30879 0 1049600 -515.30956 -515.30956 -8.7589607 -11.913811 -10.228398 -4.1346735 -515.30956 0 1049700 -515.30958 -515.30958 -0.22794834 0.17934424 -0.32336057 -0.53982868 -515.30958 0 1049800 -515.30958 -515.30958 -0.21693714 -0.30950155 -0.5352081 0.19389823 -515.30958 0 1049900 -515.30958 -515.30958 0.038590539 -0.59529655 0.080633087 0.63043508 -515.30958 0 1050000 -515.30958 -515.30958 -0.033875592 -0.020494624 -0.016230107 -0.064902044 -515.30958 0 1050087 -515.30958 -515.30958 0.00014308838 0.00034275489 0.00033206975 -0.0002455595 -515.30958 0 Loop time of 0.622298 on 1 procs for 554 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 = -515.308788782 -515.309581365 -515.309581365 Force two-norm initial, final = 0.411959 4.68383e-07 Force max component initial, final = 0.386952 2.71507e-07 Final line search alpha, max atom move = 1 2.71507e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51634 | 0.51634 | 0.51634 | 0.0 | 82.97 Neigh | 0.035367 | 0.035367 | 0.035367 | 0.0 | 5.68 Comm | 0.017525 | 0.017525 | 0.017525 | 0.0 | 2.82 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.10 Other | | 0.05235 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1050087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050087 -515.35097 -515.35097 -229.81228 45.435951 -71.216544 -663.65624 -515.35097 0 1050100 -515.35225 -515.35225 -12.801135 171.71245 -250.74697 40.631112 -515.35225 0 1050200 -515.35248 -515.35248 -5.3232961 -7.2273998 -0.87667745 -7.8658111 -515.35248 0 1050300 -515.35248 -515.35248 -1.8225142 -4.4684261 0.47898208 -1.4780986 -515.35248 0 1050400 -515.35248 -515.35248 0.00014517587 0.052224832 0.13821043 -0.18999974 -515.35248 0 1050479 -515.35248 -515.35248 0.015674443 0.032347288 -0.012676106 0.027352146 -515.35248 0 Loop time of 0.534529 on 1 procs for 392 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.350974514 -515.3524811 -515.3524811 Force two-norm initial, final = 0.558769 4.57108e-05 Force max component initial, final = 0.525694 2.56175e-05 Final line search alpha, max atom move = 1 2.56175e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44984 | 0.44984 | 0.44984 | 0.0 | 84.16 Neigh | 0.027384 | 0.027384 | 0.027384 | 0.0 | 5.12 Comm | 0.013638 | 0.013638 | 0.013638 | 0.0 | 2.55 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.08 Other | | 0.04311 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1050479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050479 -515.4068 -515.4068 -258.50313 128.77758 -85.729403 -818.55757 -515.4068 0 1050500 -515.40886 -515.40886 24.677045 32.198316 28.458358 13.374462 -515.40886 0 1050600 -515.40916 -515.40916 10.887092 0.64854519 16.868219 15.14451 -515.40916 0 1050700 -515.40916 -515.40916 0.69956362 0.26729608 0.87233357 0.95906121 -515.40916 0 1050800 -515.40916 -515.40916 0.98253853 1.5118727 0.68487915 0.75086374 -515.40916 0 1050900 -515.40916 -515.40916 0.38835635 0.45655208 -0.0022901869 0.71080716 -515.40916 0 1050982 -515.40916 -515.40916 0.04165696 -0.06169297 0.09377495 0.092888902 -515.40916 0 Loop time of 0.614938 on 1 procs for 503 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 = -515.406800014 -515.409160189 -515.409160189 Force two-norm initial, final = 0.695979 0.00011747 Force max component initial, final = 0.648273 7.42517e-05 Final line search alpha, max atom move = 1 7.42517e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48727 | 0.48727 | 0.48727 | 0.0 | 79.24 Neigh | 0.049442 | 0.049442 | 0.049442 | 0.0 | 8.04 Comm | 0.018659 | 0.018659 | 0.018659 | 0.0 | 3.03 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.09 Other | | 0.05888 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1050982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050982 -515.47443 -515.47443 -302.01166 157.65417 -107.72895 -955.96019 -515.47443 0 1051000 -515.47724 -515.47724 46.476827 107.01525 -21.642349 54.057575 -515.47724 0 1051100 -515.47775 -515.47775 -1.103919 4.4912451 2.8610313 -10.664033 -515.47775 0 1051200 -515.47776 -515.47776 -1.9715241 -3.938264 -2.0489967 0.07268858 -515.47776 0 1051300 -515.47776 -515.47776 -0.60793941 1.3038087 -1.4285458 -1.6990812 -515.47776 0 1051400 -515.47776 -515.47776 0.07164414 -0.1975821 0.1827349 0.22977961 -515.47776 0 1051405 -515.47776 -515.47776 -0.056941829 -0.057634963 -0.033349656 -0.079840868 -515.47776 0 Loop time of 0.47273 on 1 procs for 423 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 = -515.474429142 -515.477757156 -515.477757156 Force two-norm initial, final = 0.815265 0.000130736 Force max component initial, final = 0.756928 6.32217e-05 Final line search alpha, max atom move = 1 6.32217e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3854 | 0.3854 | 0.3854 | 0.0 | 81.53 Neigh | 0.034048 | 0.034048 | 0.034048 | 0.0 | 7.20 Comm | 0.014072 | 0.014072 | 0.014072 | 0.0 | 2.98 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.09 Other | | 0.03867 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051405 -515.55312 -515.55312 -353.12499 137.80588 -135.87231 -1061.3085 -515.55312 0 1051500 -515.55732 -515.55732 -23.371981 -48.579154 -46.642706 25.105917 -515.55732 0 1051600 -515.55734 -515.55734 -2.3375958 -5.8273674 -0.99604932 -0.18937065 -515.55734 0 1051700 -515.55734 -515.55734 2.7575972 5.2500296 2.7325777 0.29018417 -515.55734 0 1051800 -515.55734 -515.55734 0.055674168 -0.56304049 0.51102985 0.21903314 -515.55734 0 1051900 -515.55734 -515.55734 0.0092257888 0.016437721 0.0058832563 0.0053563889 -515.55734 0 1052000 -515.55734 -515.55734 0.00017876764 0.0020666614 0.00044120175 -0.0019715602 -515.55734 0 1052054 -515.55734 -515.55734 7.3599857e-05 5.2913969e-05 0.0001184745 4.9411099e-05 -515.55734 0 Loop time of 0.709016 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 = -515.553122042 -515.557338729 -515.557338729 Force two-norm initial, final = 0.903885 1.11219e-07 Force max component initial, final = 0.840126 9.37594e-08 Final line search alpha, max atom move = 1 9.37594e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58789 | 0.58789 | 0.58789 | 0.0 | 82.92 Neigh | 0.040413 | 0.040413 | 0.040413 | 0.0 | 5.70 Comm | 0.020783 | 0.020783 | 0.020783 | 0.0 | 2.93 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.09 Other | | 0.05914 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1052054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052054 -515.63871 -515.63871 -326.10588 217.44728 -133.45029 -1062.3146 -515.63871 0 1052100 -515.64288 -515.64288 -10.505907 7.0021072 -30.98321 -7.5366184 -515.64288 0 1052200 -515.64311 -515.64311 -1.9859727 -3.8504916 -0.2726163 -1.8348103 -515.64311 0 1052300 -515.64311 -515.64311 0.90098394 -0.1513145 2.7429145 0.11135182 -515.64311 0 1052400 -515.64311 -515.64311 0.2296451 0.7008934 -0.2513577 0.2393996 -515.64311 0 1052500 -515.64311 -515.64311 -0.012502185 -0.13845812 0.19785408 -0.096902519 -515.64311 0 1052600 -515.64311 -515.64311 -0.023863939 -0.022901619 -0.026640894 -0.022049303 -515.64311 0 1052700 -515.64311 -515.64311 -0.0009066543 0.0059359118 0.0037955443 -0.012451419 -515.64311 0 1052786 -515.64311 -515.64311 -0.00024298676 9.1866367e-05 -6.6566155e-06 -0.00081417003 -515.64311 0 Loop time of 0.801617 on 1 procs for 732 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.638708959 -515.643106912 -515.643106912 Force two-norm initial, final = 0.916519 6.80344e-07 Force max component initial, final = 0.840678 6.44367e-07 Final line search alpha, max atom move = 1 6.44367e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6706 | 0.6706 | 0.6706 | 0.0 | 83.66 Neigh | 0.039024 | 0.039024 | 0.039024 | 0.0 | 4.87 Comm | 0.023178 | 0.023178 | 0.023178 | 0.0 | 2.89 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.10 Other | | 0.0679 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1052786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052786 -515.72426 -515.72426 -347.52013 228.77422 -126.84239 -1144.4922 -515.72426 0 1052800 -515.72794 -515.72794 -509.90608 -637.37431 -261.56731 -630.77662 -515.72794 0 1052900 -515.72899 -515.72899 0.44357465 -5.9571889 4.5081332 2.7797797 -515.72899 0 1053000 -515.72899 -515.72899 -0.012542347 -0.54240708 0.21894417 0.28583587 -515.72899 0 1053100 -515.72899 -515.72899 -0.34151752 -0.32634281 -0.53032323 -0.16788652 -515.72899 0 1053200 -515.72899 -515.72899 -0.24959541 -0.023109103 -0.42685952 -0.2988176 -515.72899 0 1053300 -515.72899 -515.72899 0.00068724661 0.0059148082 -0.0019588224 -0.001894246 -515.72899 0 1053400 -515.72899 -515.72899 2.9624933e-05 3.2237249e-05 4.0853031e-05 1.578452e-05 -515.72899 0 1053500 -515.72899 -515.72899 -7.8281735e-06 -1.2345513e-05 -3.2708935e-06 -7.8681135e-06 -515.72899 0 1053502 -515.72899 -515.72899 -1.2142266e-09 5.1313291e-08 -1.0342792e-07 4.8471947e-08 -515.72899 0 Loop time of 0.948006 on 1 procs for 716 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.724261989 -515.728990793 -515.728990793 Force two-norm initial, final = 0.975912 1.21605e-09 Force max component initial, final = 0.905465 2.25063e-10 Final line search alpha, max atom move = 1 2.25063e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78072 | 0.78072 | 0.78072 | 0.0 | 82.35 Neigh | 0.038228 | 0.038228 | 0.038228 | 0.0 | 4.03 Comm | 0.023419 | 0.023419 | 0.023419 | 0.0 | 2.47 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.08 Other | | 0.1047 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1053502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053502 -515.80329 -515.80329 -305.14319 240.01339 -107.09123 -1048.3517 -515.80329 0 1053600 -515.80679 -515.80679 3.2947686 10.260044 -11.744822 11.369084 -515.80679 0 1053700 -515.80682 -515.80682 -7.7580275 -14.118893 -10.296181 1.1409918 -515.80682 0 1053800 -515.80682 -515.80682 0.90114999 0.69473116 1.2207529 0.78796593 -515.80682 0 1053900 -515.80682 -515.80682 -0.00029512682 0.00033724391 -0.00087736984 -0.00034525452 -515.80682 0 1053951 -515.80682 -515.80682 2.2057866e-05 -0.00040421203 0.00034940194 0.00012098369 -515.80682 0 Loop time of 0.536385 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 = -515.803293928 -515.806823482 -515.806823482 Force two-norm initial, final = 0.894152 4.34564e-07 Force max component initial, final = 0.829152 3.19562e-07 Final line search alpha, max atom move = 1 3.19562e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43164 | 0.43164 | 0.43164 | 0.0 | 80.47 Neigh | 0.043043 | 0.043043 | 0.043043 | 0.0 | 8.02 Comm | 0.016538 | 0.016538 | 0.016538 | 0.0 | 3.08 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.09 Other | | 0.0446 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053951 -515.86218 -515.86218 -266.04765 159.90009 -126.41914 -831.62391 -515.86218 0 1054000 -515.86408 -515.86408 -34.153807 3.3302677 -50.94615 -54.845539 -515.86408 0 1054100 -515.86417 -515.86417 1.7763235 4.0135751 3.4798922 -2.1644969 -515.86417 0 1054200 -515.86417 -515.86417 0.2963433 0.0098278295 1.0779344 -0.1987323 -515.86417 0 1054300 -515.86417 -515.86417 0.038085426 0.063081997 0.00081573201 0.050358549 -515.86417 0 1054354 -515.86417 -515.86417 0.043800755 0.037098684 0.045974874 0.048328707 -515.86417 0 Loop time of 0.489249 on 1 procs for 403 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.862181649 -515.864172586 -515.864172586 Force two-norm initial, final = 0.704398 6.04436e-05 Force max component initial, final = 0.657588 3.82187e-05 Final line search alpha, max atom move = 1 3.82187e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38935 | 0.38935 | 0.38935 | 0.0 | 79.58 Neigh | 0.044031 | 0.044031 | 0.044031 | 0.0 | 9.00 Comm | 0.015243 | 0.015243 | 0.015243 | 0.0 | 3.12 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.09 Other | | 0.04009 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1054354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054354 -515.88884 -515.88884 -130.52086 93.850267 -103.6108 -381.80204 -515.88884 0 1054400 -515.8892 -515.8892 12.715552 -10.137631 51.350159 -3.0658705 -515.8892 0 1054500 -515.88922 -515.88922 -0.97677304 -0.41696175 -0.99915395 -1.5142034 -515.88922 0 1054600 -515.88922 -515.88922 0.18544548 -0.41173021 0.17183923 0.79622743 -515.88922 0 1054700 -515.88922 -515.88922 0.049961002 -0.31450985 -0.098643613 0.56303646 -515.88922 0 1054800 -515.88922 -515.88922 0.0050281742 0.0090440648 -0.013217435 0.019257893 -515.88922 0 1054850 -515.88922 -515.88922 -2.894732e-05 0.00040906396 -0.00010783441 -0.00038807151 -515.88922 0 Loop time of 0.59398 on 1 procs for 496 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.888844613 -515.889218956 -515.889218956 Force two-norm initial, final = 0.331796 7.92421e-07 Force max component initial, final = 0.301847 3.23344e-07 Final line search alpha, max atom move = 1 3.23344e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51178 | 0.51178 | 0.51178 | 0.0 | 86.16 Neigh | 0.015985 | 0.015985 | 0.015985 | 0.0 | 2.69 Comm | 0.016228 | 0.016228 | 0.016228 | 0.0 | 2.73 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.10 Other | | 0.0493 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1054850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054850 -515.87599 -515.87599 44.668357 24.661137 -45.921374 155.26531 -515.87599 0 1054900 -515.87611 -515.87611 -0.74135916 -0.25807657 -0.78006002 -1.1859409 -515.87611 0 1055000 -515.87611 -515.87611 -0.15508969 -1.0126174 1.6420636 -1.0947153 -515.87611 0 1055100 -515.87611 -515.87611 -0.015628716 -0.027114212 -0.0096768964 -0.01009504 -515.87611 0 1055121 -515.87611 -515.87611 -0.0018654996 -0.0015230884 -0.0028191079 -0.0012543024 -515.87611 0 Loop time of 0.276159 on 1 procs for 271 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.875992443 -515.876108882 -515.876108882 Force two-norm initial, final = 0.141005 3.11979e-06 Force max component initial, final = 0.12274 2.22866e-06 Final line search alpha, max atom move = 1 2.22866e-06 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23516 | 0.23516 | 0.23516 | 0.0 | 85.16 Neigh | 0.0099597 | 0.0099597 | 0.0099597 | 0.0 | 3.61 Comm | 0.0077264 | 0.0077264 | 0.0077264 | 0.0 | 2.80 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.10 Other | | 0.02298 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1055121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055121 -515.82472 -515.82472 218.1123 -52.363731 15.697688 691.00294 -515.82472 0 1055200 -515.82627 -515.82627 5.9132438 18.285706 3.7528948 -4.2988695 -515.82627 0 1055300 -515.82628 -515.82628 -0.94643737 -0.40213743 -1.9734964 -0.46367827 -515.82628 0 1055400 -515.82628 -515.82628 -0.10523196 0.054860189 -1.0072533 0.63669724 -515.82628 0 1055500 -515.82628 -515.82628 -0.31502023 -0.13567967 -0.51822872 -0.29115232 -515.82628 0 1055600 -515.82628 -515.82628 -9.8824587e-05 -6.4752896e-05 0.00018271416 -0.00041443502 -515.82628 0 1055700 -515.82628 -515.82628 -7.5690242e-06 -6.2986772e-06 -1.2900651e-05 -3.5077441e-06 -515.82628 0 1055800 -515.82628 -515.82628 4.7638545e-08 5.3955141e-08 6.4786923e-08 2.4173571e-08 -515.82628 0 1055897 -515.82628 -515.82628 -1.8284634e-08 -2.27585e-08 -1.0348145e-08 -2.1747257e-08 -515.82628 0 Loop time of 0.854183 on 1 procs for 776 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.824715708 -515.826284789 -515.826284789 Force two-norm initial, final = 0.581101 2.84824e-11 Force max component initial, final = 0.546266 1.79957e-11 Final line search alpha, max atom move = 1 1.79957e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73487 | 0.73487 | 0.73487 | 0.0 | 86.03 Neigh | 0.02599 | 0.02599 | 0.02599 | 0.0 | 3.04 Comm | 0.0229 | 0.0229 | 0.0229 | 0.0 | 2.68 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.10 Other | | 0.06946 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1055897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055897 -515.74369 -515.74369 365.15312 -117.70403 71.097977 1142.0654 -515.74369 0 1055900 -515.74466 -515.74466 648.23687 342.32779 -124.96822 1727.351 -515.74466 0 1056000 -515.74765 -515.74765 3.1123464 10.122711 -10.979261 10.193589 -515.74765 0 1056100 -515.74767 -515.74767 -1.4959676 -4.4347016 -5.2103016 5.1571002 -515.74767 0 1056200 -515.74767 -515.74767 0.75640739 1.4549672 0.86873315 -0.054478173 -515.74767 0 1056300 -515.74767 -515.74767 0.0038069836 -0.0011770158 0.0019714556 0.010626511 -515.74767 0 1056363 -515.74767 -515.74767 -1.96155e-05 0.0010330777 3.1079045e-05 -0.0011230032 -515.74767 0 Loop time of 0.561888 on 1 procs for 466 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.743689019 -515.747667509 -515.747667509 Force two-norm initial, final = 0.960038 1.37171e-06 Force max component initial, final = 0.902977 8.87803e-07 Final line search alpha, max atom move = 1 8.87803e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45948 | 0.45948 | 0.45948 | 0.0 | 81.77 Neigh | 0.042332 | 0.042332 | 0.042332 | 0.0 | 7.53 Comm | 0.016077 | 0.016077 | 0.016077 | 0.0 | 2.86 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.09 Other | | 0.04339 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1056363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056363 -515.64537 -515.64537 464.57415 -157.74492 110.927 1440.5404 -515.64537 0 1056400 -515.65125 -515.65125 -8.3446551 -2.9681874 -15.845462 -6.2203156 -515.65125 0 1056500 -515.65154 -515.65154 0.92762755 -1.5342665 2.5665864 1.7505627 -515.65154 0 1056600 -515.65154 -515.65154 -1.1732622 -1.7336579 -2.1016343 0.31550548 -515.65154 0 1056700 -515.65154 -515.65154 -0.29973758 0.075164288 -0.59833647 -0.37604058 -515.65154 0 1056800 -515.65154 -515.65154 0.14722144 0.61627708 -0.52146608 0.3468533 -515.65154 0 1056900 -515.65154 -515.65154 0.0013999969 -0.0011622594 0.0020893463 0.0032729039 -515.65154 0 1056998 -515.65154 -515.65154 0.00031270299 0.00088066697 -0.00052605979 0.00058350178 -515.65154 0 Loop time of 0.711354 on 1 procs for 635 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 = -515.645373081 -515.651538926 -515.651538926 Force two-norm initial, final = 1.21112 9.38039e-07 Force max component initial, final = 1.13924 6.96803e-07 Final line search alpha, max atom move = 1 6.96803e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59432 | 0.59432 | 0.59432 | 0.0 | 83.55 Neigh | 0.035695 | 0.035695 | 0.035695 | 0.0 | 5.02 Comm | 0.020589 | 0.020589 | 0.020589 | 0.0 | 2.89 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.10 Other | | 0.05995 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1056998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056998 -515.5419 -515.5419 503.54232 -174.34223 121.18814 1563.7811 -515.5419 0 1057000 -515.54239 -515.54239 88.070203 261.56151 222.70932 -220.06022 -515.54239 0 1057100 -515.54917 -515.54917 11.459152 7.9911164 14.298869 12.087471 -515.54917 0 1057200 -515.54922 -515.54922 0.61155925 1.3202073 2.5949397 -2.0804693 -515.54922 0 1057300 -515.54922 -515.54922 -0.19162896 1.4722336 -1.0846518 -0.96246865 -515.54922 0 1057400 -515.54922 -515.54922 0.011700653 -0.068655849 -0.2600335 0.36379131 -515.54922 0 1057500 -515.54922 -515.54922 -0.0001831311 0.0021514494 -0.00058097324 -0.0021198694 -515.54922 0 1057527 -515.54922 -515.54922 -0.00063739027 -0.0013933337 -0.00072270142 0.00020386428 -515.54922 0 Loop time of 0.588851 on 1 procs for 529 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.541902814 -515.549216646 -515.549216646 Force two-norm initial, final = 1.31462 1.3005e-06 Force max component initial, final = 1.23709 1.10282e-06 Final line search alpha, max atom move = 1 1.10282e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48127 | 0.48127 | 0.48127 | 0.0 | 81.73 Neigh | 0.040671 | 0.040671 | 0.040671 | 0.0 | 6.91 Comm | 0.017571 | 0.017571 | 0.017571 | 0.0 | 2.98 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.09 Other | | 0.04865 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1057527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057527 -515.44329 -515.44329 481.68935 -185.75671 77.812674 1553.0121 -515.44329 0 1057600 -515.45035 -515.45035 -22.105766 -110.11319 10.40222 33.393669 -515.45035 0 1057700 -515.45044 -515.45044 -1.7767516 -1.6971621 -1.7049316 -1.9281612 -515.45044 0 1057800 -515.45044 -515.45044 0.3875518 0.52823101 0.27314403 0.36128037 -515.45044 0 1057900 -515.45044 -515.45044 -0.26892758 -0.34673488 -0.22929729 -0.23075057 -515.45044 0 1058000 -515.45044 -515.45044 -0.011509309 0.00092859648 -0.019554703 -0.01590182 -515.45044 0 1058086 -515.45044 -515.45044 -0.0032031726 -0.0018494646 -0.0047510576 -0.0030089955 -515.45044 0 Loop time of 0.638304 on 1 procs for 559 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 = -515.443292478 -515.450438031 -515.450438031 Force two-norm initial, final = 1.30305 4.9339e-06 Force max component initial, final = 1.22901 3.76115e-06 Final line search alpha, max atom move = 1 3.76115e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52955 | 0.52955 | 0.52955 | 0.0 | 82.96 Neigh | 0.037937 | 0.037937 | 0.037937 | 0.0 | 5.94 Comm | 0.01843 | 0.01843 | 0.01843 | 0.0 | 2.89 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.09 Other | | 0.05171 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058086 -515.35609 -515.35609 480.96171 -122.8875 85.160785 1480.6118 -515.35609 0 1058100 -515.3614 -515.3614 109.86111 77.557064 213.15643 38.86983 -515.3614 0 1058200 -515.36247 -515.36247 -6.6487963 -14.056524 2.1382751 -8.0281397 -515.36247 0 1058300 -515.36248 -515.36248 -0.90572375 -1.618301 2.05072 -3.1495903 -515.36248 0 1058400 -515.36248 -515.36248 -0.14503289 -0.13270513 -0.14026943 -0.16212411 -515.36248 0 1058500 -515.36248 -515.36248 -0.064053494 -0.068763618 -0.0085833339 -0.11481353 -515.36248 0 1058600 -515.36248 -515.36248 -0.039261327 0.063566448 -0.22122116 0.039870737 -515.36248 0 1058700 -515.36248 -515.36248 -0.0047245361 -0.0049640825 -0.013042585 0.0038330589 -515.36248 0 1058786 -515.36248 -515.36248 -0.0038659189 -0.0061916615 -0.0038269815 -0.0015791136 -515.36248 0 Loop time of 0.836917 on 1 procs for 700 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.356086973 -515.362478118 -515.362478118 Force two-norm initial, final = 1.23655 6.3111e-06 Force max component initial, final = 1.17215 4.90403e-06 Final line search alpha, max atom move = 1 4.90403e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70498 | 0.70498 | 0.70498 | 0.0 | 84.24 Neigh | 0.032224 | 0.032224 | 0.032224 | 0.0 | 3.85 Comm | 0.021808 | 0.021808 | 0.021808 | 0.0 | 2.61 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.09 Other | | 0.07703 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058786 -515.28257 -515.28257 373.91784 -188.39295 46.907165 1263.2393 -515.28257 0 1058800 -515.28638 -515.28638 -170.78383 -237.68727 -110.55787 -164.10635 -515.28638 0 1058900 -515.28709 -515.28709 -2.983784 -0.0086489618 3.6639249 -12.606628 -515.28709 0 1059000 -515.28709 -515.28709 -1.3430314 -0.80909289 1.1487485 -4.3687497 -515.28709 0 1059100 -515.28709 -515.28709 -0.5377934 0.0068004134 -0.47773432 -1.1424463 -515.28709 0 1059200 -515.28709 -515.28709 -0.048741626 -0.0086537164 0.0042288379 -0.1418 -515.28709 0 1059300 -515.28709 -515.28709 -0.05662925 0.018787254 -0.23030951 0.04163451 -515.28709 0 1059400 -515.28709 -515.28709 -0.015740785 -0.0051809553 -0.047859676 0.0058182748 -515.28709 0 1059500 -515.28709 -515.28709 8.2674374e-06 0.00015554097 -4.3765596e-05 -8.6973061e-05 -515.28709 0 1059600 -515.28709 -515.28709 1.6197049e-07 2.4445367e-06 1.0625246e-06 -3.0211499e-06 -515.28709 0 1059700 -515.28709 -515.28709 -1.7741312e-09 4.8302332e-08 -1.0049999e-07 4.6875261e-08 -515.28709 0 1059739 -515.28709 -515.28709 -4.1277273e-09 -5.6799044e-09 -5.0082207e-09 -1.6950567e-09 -515.28709 0 Loop time of 1.16485 on 1 procs for 953 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.282565743 -515.287088806 -515.287088806 Force two-norm initial, final = 1.06115 9.41802e-12 Force max component initial, final = 1.00044 4.49996e-12 Final line search alpha, max atom move = 1 4.49996e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9865 | 0.9865 | 0.9865 | 0.0 | 84.69 Neigh | 0.046779 | 0.046779 | 0.046779 | 0.0 | 4.02 Comm | 0.027835 | 0.027835 | 0.027835 | 0.0 | 2.39 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.08 Other | | 0.1026 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1059739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059739 -515.22146 -515.22146 303.70865 -124.84905 28.430524 1007.5445 -515.22146 0 1059800 -515.22444 -515.22444 -6.4249815 1.5666142 -6.3641757 -14.477383 -515.22444 0 1059900 -515.22452 -515.22452 -0.57546376 -0.52311163 -0.68883611 -0.51444353 -515.22452 0 1060000 -515.22452 -515.22452 -0.032276548 -0.030082423 -0.033782363 -0.032964858 -515.22452 0 1060100 -515.22452 -515.22452 1.541292e-05 -0.00023341167 -0.00016112959 0.00044078002 -515.22452 0 1060200 -515.22452 -515.22452 -9.3664494e-07 -6.9653145e-06 -1.1135199e-05 1.5290578e-05 -515.22452 0 1060300 -515.22452 -515.22452 3.8524586e-09 -4.1497559e-09 2.529253e-09 1.3177879e-08 -515.22452 0 1060339 -515.22452 -515.22452 1.4644412e-08 2.7519814e-08 -7.1827019e-10 1.7131693e-08 -515.22452 0 Loop time of 0.62199 on 1 procs for 600 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.22145715 -515.224516897 -515.224516897 Force two-norm initial, final = 0.846526 2.65282e-11 Force max component initial, final = 0.798163 2.18073e-11 Final line search alpha, max atom move = 1 2.18073e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52562 | 0.52562 | 0.52562 | 0.0 | 84.51 Neigh | 0.025241 | 0.025241 | 0.025241 | 0.0 | 4.06 Comm | 0.017733 | 0.017733 | 0.017733 | 0.0 | 2.85 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.10 Other | | 0.05266 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1060339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060339 -515.17428 -515.17428 250.71468 -48.015154 18.219264 781.93992 -515.17428 0 1060400 -515.17614 -515.17614 3.4478078 8.6269704 10.504811 -8.7883575 -515.17614 0 1060500 -515.17618 -515.17618 -0.46778722 -0.32070317 0.92921972 -2.0118782 -515.17618 0 1060600 -515.17618 -515.17618 -0.11336731 -0.1354423 -0.13223117 -0.072428449 -515.17618 0 1060653 -515.17618 -515.17618 0.015022833 0.014348399 0.028747531 0.0019725684 -515.17618 0 Loop time of 0.671644 on 1 procs for 314 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.174275756 -515.176177562 -515.176177562 Force two-norm initial, final = 0.654488 3.25485e-05 Force max component initial, final = 0.619592 2.27838e-05 Final line search alpha, max atom move = 1 2.27838e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50138 | 0.50138 | 0.50138 | 0.0 | 74.65 Neigh | 0.1102 | 0.1102 | 0.1102 | 0.0 | 16.41 Comm | 0.011832 | 0.011832 | 0.011832 | 0.0 | 1.76 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.05 Other | | 0.04786 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1060653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060653 -515.14206 -515.14206 205.46196 42.096082 10.21236 564.07743 -515.14206 0 1060700 -515.14301 -515.14301 12.208552 -1.4636632 10.3716 27.717721 -515.14301 0 1060800 -515.14307 -515.14307 0.73650055 0.9449205 1.8367251 -0.57214395 -515.14307 0 1060900 -515.14307 -515.14307 0.76912681 0.52201434 1.2375832 0.54778285 -515.14307 0 1060956 -515.14307 -515.14307 0.086342097 0.04288229 0.11107955 0.10506446 -515.14307 0 Loop time of 0.311055 on 1 procs for 303 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 = -515.142056406 -515.143071618 -515.143071618 Force two-norm initial, final = 0.472845 0.000155533 Force max component initial, final = 0.447054 8.80513e-05 Final line search alpha, max atom move = 1 8.80513e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25113 | 0.25113 | 0.25113 | 0.0 | 80.73 Neigh | 0.026062 | 0.026062 | 0.026062 | 0.0 | 8.38 Comm | 0.0093179 | 0.0093179 | 0.0093179 | 0.0 | 3.00 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.08 Other | | 0.02423 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1060956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060956 -515.12465 -515.12465 100.31665 -10.573399 1.0590043 310.46433 -515.12465 0 1061000 -515.12495 -515.12495 -1.5862892 -5.2805509 -24.585054 25.106737 -515.12495 0 1061100 -515.12497 -515.12497 -0.2316985 -1.0395548 -1.269319 1.6137783 -515.12497 0 1061200 -515.12497 -515.12497 -0.58111154 -0.2431809 -0.70838115 -0.79177259 -515.12497 0 1061300 -515.12497 -515.12497 0.14303522 0.00020577309 0.47689898 -0.047999096 -515.12497 0 1061400 -515.12497 -515.12497 -0.0061581391 0.01553573 -0.0059181345 -0.028092013 -515.12497 0 1061500 -515.12497 -515.12497 -0.0006132061 -0.00041192854 -0.00088428163 -0.00054340813 -515.12497 0 1061600 -515.12497 -515.12497 -9.1928537e-05 -8.7852986e-05 -8.9768687e-05 -9.8163938e-05 -515.12497 0 1061700 -515.12497 -515.12497 3.3099904e-06 4.3234561e-06 2.5564826e-06 3.0500324e-06 -515.12497 0 1061719 -515.12497 -515.12497 6.2628806e-06 6.4703699e-06 6.5644157e-06 5.7538563e-06 -515.12497 0 Loop time of 0.737383 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.124651917 -515.124965183 -515.124965183 Force two-norm initial, final = 0.259933 8.64699e-09 Force max component initial, final = 0.246096 5.2039e-09 Final line search alpha, max atom move = 1 5.2039e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63586 | 0.63586 | 0.63586 | 0.0 | 86.23 Neigh | 0.019297 | 0.019297 | 0.019297 | 0.0 | 2.62 Comm | 0.020351 | 0.020351 | 0.020351 | 0.0 | 2.76 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.10 Other | | 0.06103 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061719 -515.11962 -515.11962 18.763986 -12.514983 -8.1115763 76.918516 -515.11962 0 1061800 -515.11964 -515.11964 0.65611483 -0.21725538 0.19427085 1.991329 -515.11964 0 1061900 -515.11964 -515.11964 0.015315883 -0.038309615 0.049402513 0.034854751 -515.11964 0 1062000 -515.11964 -515.11964 7.4352777e-05 0.00013130927 -1.3513885e-05 0.00010526295 -515.11964 0 1062082 -515.11964 -515.11964 -2.2667203e-06 -0.00021215105 0.00017339378 3.1957106e-05 -515.11964 0 Loop time of 0.352152 on 1 procs for 363 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.11961802 -515.119639293 -515.119639293 Force two-norm initial, final = 0.0658831 2.22841e-07 Force max component initial, final = 0.0609762 1.68184e-07 Final line search alpha, max atom move = 1 1.68184e-07 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30606 | 0.30606 | 0.30606 | 0.0 | 86.91 Neigh | 0.0062215 | 0.0062215 | 0.0062215 | 0.0 | 1.77 Comm | 0.0095584 | 0.0095584 | 0.0095584 | 0.0 | 2.71 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.10 Other | | 0.0299 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062082 -515.12695 -515.12695 -37.401293 39.336962 -15.902909 -135.63793 -515.12695 0 1062100 -515.127 -515.127 7.1935206 -32.179166 21.088677 32.671051 -515.127 0 1062200 -515.12701 -515.12701 0.060897318 0.71716479 -0.25753748 -0.27693535 -515.12701 0 1062300 -515.12701 -515.12701 -0.27026048 -0.33356443 -0.44469449 -0.03252252 -515.12701 0 1062400 -515.12701 -515.12701 -0.047845554 0.076988477 -0.2402475 0.019722366 -515.12701 0 1062500 -515.12701 -515.12701 -0.00091270708 -0.0022966349 -0.003781316 0.0033398296 -515.12701 0 1062556 -515.12701 -515.12701 -5.8680629e-05 -0.00016571402 2.2104152e-05 -3.2432024e-05 -515.12701 0 Loop time of 0.483264 on 1 procs for 474 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.126952788 -515.127009915 -515.127009915 Force two-norm initial, final = 0.11774 3.48273e-07 Force max component initial, final = 0.107527 1.31364e-07 Final line search alpha, max atom move = 1 1.31364e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41761 | 0.41761 | 0.41761 | 0.0 | 86.42 Neigh | 0.0098777 | 0.0098777 | 0.0098777 | 0.0 | 2.04 Comm | 0.013481 | 0.013481 | 0.013481 | 0.0 | 2.79 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.10 Other | | 0.04171 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062556 -515.14702 -515.14702 -129.49275 4.3226371 -24.637505 -368.16339 -515.14702 0 1062600 -515.14744 -515.14744 -17.634691 -44.931508 -4.8575618 -3.1150031 -515.14744 0 1062700 -515.14746 -515.14746 -0.69067452 0.27137932 -0.60679951 -1.7366034 -515.14746 0 1062800 -515.14746 -515.14746 -0.2448971 -0.05031719 -0.17624263 -0.50813148 -515.14746 0 1062876 -515.14746 -515.14746 -0.066894707 -0.067426232 0.024082022 -0.15733991 -515.14746 0 Loop time of 0.324709 on 1 procs for 320 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.147019547 -515.147461212 -515.147461212 Force two-norm initial, final = 0.307687 0.000164415 Force max component initial, final = 0.291852 0.000124728 Final line search alpha, max atom move = 1 0.000124728 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26663 | 0.26663 | 0.26663 | 0.0 | 82.11 Neigh | 0.021796 | 0.021796 | 0.021796 | 0.0 | 6.71 Comm | 0.0097332 | 0.0097332 | 0.0097332 | 0.0 | 3.00 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.10 Other | | 0.02615 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1062876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062876 -515.18218 -515.18218 -211.13412 -13.4946 -31.321541 -588.58622 -515.18218 0 1062900 -515.18322 -515.18322 -2.6259915 -16.91174 2.5447816 6.4889839 -515.18322 0 1063000 -515.18334 -515.18334 8.8343473 16.684175 2.5043359 7.3145314 -515.18334 0 1063100 -515.18334 -515.18334 -1.3414209 1.4774312 -1.9469708 -3.554723 -515.18334 0 1063200 -515.18334 -515.18334 -0.40189793 -2.7823099 0.41384248 1.1627737 -515.18334 0 1063300 -515.18334 -515.18334 -0.43165475 -0.94973937 0.56503717 -0.91026205 -515.18334 0 1063400 -515.18334 -515.18334 -0.19474905 -0.10894754 -0.41464337 -0.060656232 -515.18334 0 1063500 -515.18334 -515.18334 -0.20708103 -0.11231975 -0.53579 0.026866645 -515.18334 0 1063600 -515.18334 -515.18334 0.16833142 0.2093052 0.22785645 0.067832604 -515.18334 0 1063700 -515.18334 -515.18334 0.0038275627 0.016667833 0.01315553 -0.018340675 -515.18334 0 1063800 -515.18334 -515.18334 0.00013008537 0.00050610295 -0.0004984388 0.00038259195 -515.18334 0 1063875 -515.18334 -515.18334 -0.00020997318 -0.0002291167 -0.00023158422 -0.00016921862 -515.18334 0 Loop time of 0.986562 on 1 procs for 999 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 = -515.182183416 -515.183342328 -515.183342328 Force two-norm initial, final = 0.492131 2.9321e-07 Force max component initial, final = 0.466537 1.83529e-07 Final line search alpha, max atom move = 1 1.83529e-07 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83296 | 0.83296 | 0.83296 | 0.0 | 84.43 Neigh | 0.042065 | 0.042065 | 0.042065 | 0.0 | 4.26 Comm | 0.028411 | 0.028411 | 0.028411 | 0.0 | 2.88 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.10 Other | | 0.08191 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1063875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063875 -515.2324 -515.2324 -243.09058 70.93607 -35.174691 -765.03311 -515.2324 0 1063900 -515.23415 -515.23415 -166.62069 -391.48139 -7.475748 -100.90492 -515.23415 0 1064000 -515.2344 -515.2344 7.4785191 7.1014396 7.2862463 8.0478714 -515.2344 0 1064100 -515.23441 -515.23441 1.0570113 -2.0874016 0.58513641 4.6732991 -515.23441 0 1064200 -515.23441 -515.23441 0.42885746 1.2350051 -0.91156257 0.96312988 -515.23441 0 1064300 -515.23441 -515.23441 -0.19816762 -0.16956004 -0.24906406 -0.17587877 -515.23441 0 1064400 -515.23441 -515.23441 -0.00083574701 -0.00046816549 -0.0016646416 -0.00037443396 -515.23441 0 1064482 -515.23441 -515.23441 -0.00020860633 -0.00019394274 -0.00017427997 -0.00025759629 -515.23441 0 Loop time of 0.662178 on 1 procs for 607 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.232397572 -515.234407168 -515.234407168 Force two-norm initial, final = 0.642481 2.91018e-07 Force max component initial, final = 0.606288 2.04152e-07 Final line search alpha, max atom move = 1 2.04152e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5432 | 0.5432 | 0.5432 | 0.0 | 82.03 Neigh | 0.042237 | 0.042237 | 0.042237 | 0.0 | 6.38 Comm | 0.020084 | 0.020084 | 0.020084 | 0.0 | 3.03 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.09 Other | | 0.0559 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1064482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064482 -515.29661 -515.29661 -272.48332 143.49259 -37.320589 -923.62197 -515.29661 0 1064500 -515.29921 -515.29921 -58.768634 -81.60134 -68.216214 -26.488349 -515.29921 0 1064600 -515.29961 -515.29961 -20.213948 -17.718356 -44.203658 1.2801701 -515.29961 0 1064700 -515.29962 -515.29962 2.3656054 4.3040463 1.6195947 1.1731753 -515.29962 0 1064800 -515.29962 -515.29962 -1.0593109 -3.3004709 -0.42607844 0.54861671 -515.29962 0 1064900 -515.29962 -515.29962 -0.82345181 -1.3559771 -0.4311031 -0.68327524 -515.29962 0 1065000 -515.29962 -515.29962 -0.012958283 -0.021555546 0.0008045944 -0.018123897 -515.29962 0 1065077 -515.29962 -515.29962 0.039684055 -0.020178691 0.10275895 0.036471902 -515.29962 0 Loop time of 0.647519 on 1 procs for 595 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 = -515.296612751 -515.29962417 -515.29962417 Force two-norm initial, final = 0.781662 9.15436e-05 Force max component initial, final = 0.731815 8.14001e-05 Final line search alpha, max atom move = 1 8.14001e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53252 | 0.53252 | 0.53252 | 0.0 | 82.24 Neigh | 0.043587 | 0.043587 | 0.043587 | 0.0 | 6.73 Comm | 0.018777 | 0.018777 | 0.018777 | 0.0 | 2.90 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.10 Other | | 0.05189 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1065077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065077 -515.37333 -515.37333 -294.62986 205.47668 -36.230347 -1053.1359 -515.37333 0 1065100 -515.37695 -515.37695 -49.513228 18.800518 -18.3147 -149.0255 -515.37695 0 1065200 -515.37736 -515.37736 -11.670339 -0.72364284 -35.21812 0.93074519 -515.37736 0 1065300 -515.37737 -515.37737 0.74300034 2.0503692 0.67342305 -0.4947912 -515.37737 0 1065400 -515.37737 -515.37737 -0.38830421 0.50920889 -0.0030804529 -1.6710411 -515.37737 0 1065500 -515.37737 -515.37737 -0.035068068 -0.026192081 -0.011000121 -0.068012002 -515.37737 0 1065600 -515.37737 -515.37737 -0.0039991859 0.0072132934 -0.013243931 -0.0059669205 -515.37737 0 1065700 -515.37737 -515.37737 -6.5700174e-05 -7.6983895e-05 -6.2354617e-05 -5.7762012e-05 -515.37737 0 1065800 -515.37737 -515.37737 4.6429029e-05 5.0539956e-05 5.1876537e-05 3.6870595e-05 -515.37737 0 1065854 -515.37737 -515.37737 -5.807234e-08 -2.9970387e-08 -8.4574073e-08 -5.9672559e-08 -515.37737 0 Loop time of 0.833044 on 1 procs for 777 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.373326738 -515.377368276 -515.377368276 Force two-norm initial, final = 0.89762 1.05446e-10 Force max component initial, final = 0.83423 6.69776e-11 Final line search alpha, max atom move = 1 6.69776e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68759 | 0.68759 | 0.68759 | 0.0 | 82.54 Neigh | 0.054885 | 0.054885 | 0.054885 | 0.0 | 6.59 Comm | 0.024065 | 0.024065 | 0.024065 | 0.0 | 2.89 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.09 Other | | 0.06557 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1065854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065854 -515.46137 -515.46137 -375.33518 126.96324 -66.216212 -1186.7526 -515.46137 0 1065900 -515.46639 -515.46639 -114.01049 -29.64913 -242.04067 -70.341663 -515.46639 0 1066000 -515.46665 -515.46665 -5.3440775 0.76238963 -6.0908051 -10.703817 -515.46665 0 1066100 -515.46666 -515.46666 -2.3245825 -3.237437 -2.6149844 -1.1213259 -515.46666 0 1066200 -515.46666 -515.46666 -0.35517744 -0.3053165 -0.082524281 -0.67769154 -515.46666 0 1066300 -515.46666 -515.46666 -0.013088781 0.084290351 -0.15454517 0.030988477 -515.46666 0 1066400 -515.46666 -515.46666 -0.015046945 0.10096768 -0.023939832 -0.12216869 -515.46666 0 1066500 -515.46666 -515.46666 -0.017320447 -0.026875794 0.031997457 -0.057083003 -515.46666 0 1066600 -515.46666 -515.46666 -0.0016111414 0.0041740428 0.0012930162 -0.010300483 -515.46666 0 1066700 -515.46666 -515.46666 -3.0955759e-06 1.3937116e-05 1.6655562e-05 -3.9879406e-05 -515.46666 0 1066773 -515.46666 -515.46666 -1.0796267e-05 -6.331883e-06 -1.5151973e-05 -1.0904946e-05 -515.46666 0 Loop time of 0.971671 on 1 procs for 919 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 = -515.461374529 -515.4666644 -515.4666644 Force two-norm initial, final = 1.00187 1.58362e-08 Force max component initial, final = 0.939822 1.19956e-08 Final line search alpha, max atom move = 1 1.19956e-08 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81599 | 0.81599 | 0.81599 | 0.0 | 83.98 Neigh | 0.047151 | 0.047151 | 0.047151 | 0.0 | 4.85 Comm | 0.028177 | 0.028177 | 0.028177 | 0.0 | 2.90 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.09 Other | | 0.07924 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1066773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066773 -515.55866 -515.55866 -389.05676 162.7873 -86.573734 -1243.3838 -515.55866 0 1066800 -515.5638 -515.5638 -73.369178 98.834851 -174.79277 -144.14962 -515.5638 0 1066900 -515.56452 -515.56452 -40.018454 -84.605647 -31.631285 -3.8184312 -515.56452 0 1067000 -515.56456 -515.56456 2.176286 3.7690951 2.246198 0.51356492 -515.56456 0 1067100 -515.56456 -515.56456 0.42916986 -0.3351131 1.1424194 0.48020326 -515.56456 0 1067200 -515.56456 -515.56456 -0.17672333 -0.19229813 -0.31838538 -0.019486485 -515.56456 0 1067296 -515.56456 -515.56456 -0.013738618 0.0023914554 -0.0043152445 -0.039292065 -515.56456 0 Loop time of 0.548307 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.558660138 -515.564564334 -515.564564334 Force two-norm initial, final = 1.05397 3.15363e-05 Force max component initial, final = 0.984346 3.11094e-05 Final line search alpha, max atom move = 1 3.11094e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44378 | 0.44378 | 0.44378 | 0.0 | 80.94 Neigh | 0.042404 | 0.042404 | 0.042404 | 0.0 | 7.73 Comm | 0.016964 | 0.016964 | 0.016964 | 0.0 | 3.09 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.09 Other | | 0.04456 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 101 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067296 -515.65904 -515.65904 -506.95977 92.516892 -114.70896 -1498.6872 -515.65904 0 1067300 -515.66317 -515.66317 -1109.6479 -1337.8208 -535.63449 -1455.4885 -515.66317 0 1067400 -515.66607 -515.66607 -7.5039148 -23.69994 -20.683727 21.871923 -515.66607 0 1067500 -515.66612 -515.66612 7.3661887 7.390607 9.0517061 5.6562531 -515.66612 0 1067600 -515.66612 -515.66612 -0.30641301 -0.31722214 0.7820871 -1.384104 -515.66612 0 1067700 -515.66612 -515.66612 0.00081933112 0.022913147 -0.027663461 0.0072083076 -515.66612 0 1067716 -515.66612 -515.66612 0.00033435958 0.0035966628 0.0027171831 -0.0053107672 -515.66612 0 Loop time of 0.426825 on 1 procs for 420 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.659039858 -515.666123512 -515.666123512 Force two-norm initial, final = 1.24663 1.95493e-05 Force max component initial, final = 1.18606 4.35796e-06 Final line search alpha, max atom move = 1 4.35796e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33875 | 0.33875 | 0.33875 | 0.0 | 79.36 Neigh | 0.040842 | 0.040842 | 0.040842 | 0.0 | 9.57 Comm | 0.013415 | 0.013415 | 0.013415 | 0.0 | 3.14 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.09 Other | | 0.03334 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067716 -515.75598 -515.75598 -473.14663 83.145452 -89.798122 -1412.7872 -515.75598 0 1067800 -515.76198 -515.76198 -33.933762 -50.687916 -48.432598 -2.6807727 -515.76198 0 1067900 -515.76203 -515.76203 -1.5919309 -1.2545588 0.64486294 -4.1660969 -515.76203 0 1068000 -515.76203 -515.76203 -1.5241239 -3.800751 -0.96991148 0.19829072 -515.76203 0 1068100 -515.76203 -515.76203 0.75962531 2.0459548 -0.049019551 0.28194072 -515.76203 0 1068200 -515.76203 -515.76203 0.001330157 -0.12211026 0.05096057 0.075140159 -515.76203 0 1068245 -515.76203 -515.76203 0.0014951044 -0.027569707 -0.032335006 0.064390026 -515.76203 0 Loop time of 0.53444 on 1 procs for 529 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.755984101 -515.762033434 -515.762033434 Force two-norm initial, final = 1.17207 6.52894e-05 Force max component initial, final = 1.11764 5.09451e-05 Final line search alpha, max atom move = 1 5.09451e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44525 | 0.44525 | 0.44525 | 0.0 | 83.31 Neigh | 0.028286 | 0.028286 | 0.028286 | 0.0 | 5.29 Comm | 0.015779 | 0.015779 | 0.015779 | 0.0 | 2.95 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.03 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.10 Other | | 0.04447 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1068245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068245 -515.83602 -515.83602 -373.08785 57.59596 -50.472415 -1126.3871 -515.83602 0 1068300 -515.83966 -515.83966 25.577654 16.11614 103.89699 -43.280169 -515.83966 0 1068400 -515.83981 -515.83981 -7.869813 -10.781572 6.3801376 -19.208005 -515.83981 0 1068500 -515.83982 -515.83982 0.0084343648 0.005699681 0.0017727945 0.017830619 -515.83982 0 1068600 -515.83982 -515.83982 0.0032784606 -0.0018549894 0.0051073631 0.0065830082 -515.83982 0 1068700 -515.83982 -515.83982 -4.3001838e-06 -4.0057928e-06 -5.1288461e-06 -3.7659124e-06 -515.83982 0 1068779 -515.83982 -515.83982 1.8841524e-08 2.2918745e-08 3.7478563e-09 2.985797e-08 -515.83982 0 Loop time of 0.55946 on 1 procs for 534 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 = -515.836022939 -515.839815483 -515.839815483 Force two-norm initial, final = 0.933579 3.31333e-11 Force max component initial, final = 0.890771 2.36152e-11 Final line search alpha, max atom move = 1 2.36152e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45981 | 0.45981 | 0.45981 | 0.0 | 82.19 Neigh | 0.036089 | 0.036089 | 0.036089 | 0.0 | 6.45 Comm | 0.017027 | 0.017027 | 0.017027 | 0.0 | 3.04 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.09 Other | | 0.04592 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068779 -515.88631 -515.88631 -231.72012 3.5144001 2.6877648 -701.36254 -515.88631 0 1068800 -515.88757 -515.88757 -30.74558 -78.964286 -32.002191 18.729737 -515.88757 0 1068900 -515.88772 -515.88772 4.3369098 4.7086882 4.7526233 3.549418 -515.88772 0 1069000 -515.88772 -515.88772 -0.1441252 0.99887117 0.72568022 -2.156927 -515.88772 0 1069100 -515.88772 -515.88772 0.46628731 0.72126807 0.25980373 0.41779012 -515.88772 0 1069200 -515.88772 -515.88772 -0.00031732764 -0.0027264242 -0.00017308109 0.0019475224 -515.88772 0 1069290 -515.88772 -515.88772 -4.0635671e-06 -1.2080154e-05 4.1810765e-05 -4.1921312e-05 -515.88772 0 Loop time of 0.544957 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.886309874 -515.887724454 -515.887724454 Force two-norm initial, final = 0.579507 4.99778e-08 Force max component initial, final = 0.554511 3.31465e-08 Final line search alpha, max atom move = 1 3.31465e-08 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44643 | 0.44643 | 0.44643 | 0.0 | 81.92 Neigh | 0.035061 | 0.035061 | 0.035061 | 0.0 | 6.43 Comm | 0.016526 | 0.016526 | 0.016526 | 0.0 | 3.03 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.10 Other | | 0.04632 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1069290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069290 -515.89797 -515.89797 -63.044732 -70.589618 64.661058 -183.20564 -515.89797 0 1069300 -515.89802 -515.89802 -21.765833 -28.302401 -23.393065 -13.602035 -515.89802 0 1069400 -515.89804 -515.89804 -1.0499425 -2.7031651 -1.0356486 0.58898607 -515.89804 0 1069500 -515.89804 -515.89804 0.12453392 0.097298962 0.18820108 0.088101715 -515.89804 0 1069600 -515.89804 -515.89804 0.0021589237 0.0043906327 0.004283412 -0.0021972737 -515.89804 0 1069700 -515.89804 -515.89804 0.00029020698 0.0005152881 -0.0017597383 0.0021150711 -515.89804 0 1069800 -515.89804 -515.89804 9.8250453e-08 -4.2418704e-06 1.5341087e-06 3.0025131e-06 -515.89804 0 1069872 -515.89804 -515.89804 2.5130816e-08 1.6061101e-08 3.3313938e-08 2.6017409e-08 -515.89804 0 Loop time of 0.567208 on 1 procs for 582 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 = -515.897967266 -515.898043854 -515.898043854 Force two-norm initial, final = 0.167406 3.68894e-11 Force max component initial, final = 0.144824 2.63327e-11 Final line search alpha, max atom move = 1 2.63327e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48581 | 0.48581 | 0.48581 | 0.0 | 85.65 Neigh | 0.015827 | 0.015827 | 0.015827 | 0.0 | 2.79 Comm | 0.016157 | 0.016157 | 0.016157 | 0.0 | 2.85 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.10 Other | | 0.0487 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1069872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069872 -515.86948 -515.86948 111.73619 -146.70121 126.1681 355.74168 -515.86948 0 1069900 -515.86989 -515.86989 8.4319199 -8.2482911 1.4394298 32.104621 -515.86989 0 1070000 -515.86993 -515.86993 -0.63391622 -3.3391421 0.91188728 0.52550615 -515.86993 0 1070100 -515.86993 -515.86993 -0.37450601 0.049787104 0.39206566 -1.5653708 -515.86993 0 1070200 -515.86993 -515.86993 -0.041882069 0.083609677 -0.20262329 -0.0066325907 -515.86993 0 1070300 -515.86993 -515.86993 -5.7534293e-05 -0.001239702 0.00070108863 0.00036601048 -515.86993 0 1070328 -515.86993 -515.86993 -0.0010239647 -0.00074996278 -0.0016263485 -0.00069558294 -515.86993 0 Loop time of 0.461692 on 1 procs for 456 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.869480031 -515.869929015 -515.869929015 Force two-norm initial, final = 0.336298 1.55129e-06 Force max component initial, final = 0.281203 1.28559e-06 Final line search alpha, max atom move = 1 1.28559e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39908 | 0.39908 | 0.39908 | 0.0 | 86.44 Neigh | 0.01408 | 0.01408 | 0.01408 | 0.0 | 3.05 Comm | 0.01217 | 0.01217 | 0.01217 | 0.0 | 2.64 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.09 Other | | 0.03585 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1070328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070328 -515.80775 -515.80775 230.2762 -249.42336 131.08715 809.16483 -515.80775 0 1070400 -515.80978 -515.80978 -10.330551 11.937824 -36.464061 -6.465416 -515.80978 0 1070500 -515.8098 -515.8098 -0.58973892 -4.2137999 3.0639087 -0.61932556 -515.8098 0 1070600 -515.8098 -515.8098 0.46468992 0.21604052 0.67251592 0.50551334 -515.8098 0 1070700 -515.8098 -515.8098 -0.029136552 -0.10041755 0.033532297 -0.020524406 -515.8098 0 1070754 -515.8098 -515.8098 -0.005452281 0.01003223 -0.026629621 0.00024054769 -515.8098 0 Loop time of 0.461039 on 1 procs for 426 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.80774789 -515.809801425 -515.809801425 Force two-norm initial, final = 0.711928 2.59536e-05 Force max component initial, final = 0.639665 2.10532e-05 Final line search alpha, max atom move = 1 2.10532e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37912 | 0.37912 | 0.37912 | 0.0 | 82.23 Neigh | 0.028302 | 0.028302 | 0.028302 | 0.0 | 6.14 Comm | 0.014074 | 0.014074 | 0.014074 | 0.0 | 3.05 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.10 Other | | 0.03899 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1070754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070754 -515.72516 -515.72516 334.31591 -290.94162 144.47345 1149.4159 -515.72516 0 1070800 -515.72892 -515.72892 32.094027 -18.070883 39.739202 74.613763 -515.72892 0 1070900 -515.72907 -515.72907 -2.1867404 7.901886 1.0755548 -15.537662 -515.72907 0 1071000 -515.72907 -515.72907 1.2816841 3.1317604 3.0046094 -2.2913175 -515.72907 0 1071100 -515.72907 -515.72907 0.031194039 0.063481093 0.051785736 -0.021684713 -515.72907 0 1071200 -515.72907 -515.72907 0.0004695148 0.00022467662 0.0011633652 2.0502558e-05 -515.72907 0 1071300 -515.72907 -515.72907 -1.2939168e-06 1.204157e-05 -1.2357861e-05 -3.5654596e-06 -515.72907 0 1071400 -515.72907 -515.72907 4.7892361e-09 7.2740527e-08 1.397487e-07 -1.9812152e-07 -515.72907 0 1071444 -515.72907 -515.72907 -7.7038193e-09 6.2751065e-09 4.2737095e-09 -3.3660274e-08 -515.72907 0 Loop time of 0.736583 on 1 procs for 690 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.725155166 -515.729073129 -515.729073129 Force two-norm initial, final = 0.992042 3.30908e-11 Force max component initial, final = 0.90878 2.66098e-11 Final line search alpha, max atom move = 1 2.66098e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61766 | 0.61766 | 0.61766 | 0.0 | 83.85 Neigh | 0.038068 | 0.038068 | 0.038068 | 0.0 | 5.17 Comm | 0.019798 | 0.019798 | 0.019798 | 0.0 | 2.69 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.09 Other | | 0.06027 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1071444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071444 -515.63387 -515.63387 417.56725 -269.60092 167.5986 1354.7041 -515.63387 0 1071500 -515.639 -515.639 -26.105392 -50.905594 12.690645 -40.101228 -515.639 0 1071600 -515.6391 -515.6391 1.8551717 3.9181244 0.75236786 0.8950229 -515.6391 0 1071700 -515.6391 -515.6391 1.3899668 0.94275202 1.2552431 1.9719052 -515.6391 0 1071800 -515.6391 -515.6391 1.0884793 0.12988562 1.3497747 1.7857777 -515.6391 0 1071900 -515.6391 -515.6391 -0.016218312 0.035750604 0.020896218 -0.10530176 -515.6391 0 1072000 -515.6391 -515.6391 -0.013543183 0.0034526146 -0.030127452 -0.01395471 -515.6391 0 1072100 -515.6391 -515.6391 -4.5831828e-05 -0.00015891573 -2.7113941e-05 4.8534185e-05 -515.6391 0 1072200 -515.6391 -515.6391 -1.1087846e-06 -1.0790553e-06 -1.3092933e-06 -9.380053e-07 -515.6391 0 1072261 -515.6391 -515.6391 -9.828444e-09 -1.5915642e-08 -2.1472601e-09 -1.142243e-08 -515.6391 0 Loop time of 0.888722 on 1 procs for 817 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.633865679 -515.63910467 -515.63910467 Force two-norm initial, final = 1.15504 1.76308e-11 Force max component initial, final = 1.07133 1.25922e-11 Final line search alpha, max atom move = 1 1.25922e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74293 | 0.74293 | 0.74293 | 0.0 | 83.59 Neigh | 0.030337 | 0.030337 | 0.030337 | 0.0 | 3.41 Comm | 0.022744 | 0.022744 | 0.022744 | 0.0 | 2.56 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.09 Other | | 0.09178 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1072261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072261 -515.69826 -515.69826 -329.33201 -86.377096 53.421622 -955.04054 -515.69826 0 1072300 -515.70078 -515.70078 -149.32956 -261.48885 -13.838677 -172.66116 -515.70078 0 1072400 -515.70094 -515.70094 3.8378785 12.281041 4.334099 -5.1015042 -515.70094 0 1072500 -515.70094 -515.70094 2.0928547 -1.2579579 1.3048962 6.231626 -515.70094 0 1072600 -515.70094 -515.70094 -0.050900716 -1.1322997 0.74808309 0.23151451 -515.70094 0 1072700 -515.70094 -515.70094 0.28082075 0.34302033 0.1573782 0.34206373 -515.70094 0 1072800 -515.70094 -515.70094 0.0066437599 -0.086868206 -0.038939722 0.14573921 -515.70094 0 1072900 -515.70094 -515.70094 9.603496e-05 -0.024093197 0.030415028 -0.0060337264 -515.70094 0 1073000 -515.70094 -515.70094 -0.00054675421 -0.00048657192 -0.00042276148 -0.00073092925 -515.70094 0 1073100 -515.70094 -515.70094 6.9640711e-07 -5.039661e-07 -5.4678219e-06 8.0610093e-06 -515.70094 0 1073180 -515.70094 -515.70094 -4.0512189e-09 -3.3688159e-09 -4.8187054e-09 -3.9661354e-09 -515.70094 0 Loop time of 1.17019 on 1 procs for 919 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.698255024 -515.700940868 -515.700940868 Force two-norm initial, final = 0.794821 7.18542e-12 Force max component initial, final = 0.755477 3.81066e-12 Final line search alpha, max atom move = 1 3.81066e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97321 | 0.97321 | 0.97321 | 0.0 | 83.17 Neigh | 0.056119 | 0.056119 | 0.056119 | 0.0 | 4.80 Comm | 0.028692 | 0.028692 | 0.028692 | 0.0 | 2.45 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.08 Other | | 0.111 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073180 -515.60991 -515.60991 429.25193 -244.9233 198.95973 1333.7194 -515.60991 0 1073200 -515.61428 -515.61428 49.142289 30.666061 73.806801 42.954003 -515.61428 0 1073300 -515.61491 -515.61491 -8.8700346 -6.4790379 -17.036896 -3.0941696 -515.61491 0 1073400 -515.61491 -515.61491 -1.1521604 1.1771177 -1.4851696 -3.1484294 -515.61491 0 1073500 -515.61491 -515.61491 0.93792055 0.49823765 0.71310437 1.6024196 -515.61491 0 1073600 -515.61491 -515.61491 -0.32969477 0.036024573 -1.1319782 0.10686929 -515.61491 0 1073700 -515.61491 -515.61491 -0.062014285 -0.05674265 -0.091809113 -0.037491093 -515.61491 0 1073800 -515.61491 -515.61491 -0.0010277966 -0.0052103505 0.0066673556 -0.0045403948 -515.61491 0 1073900 -515.61491 -515.61491 -1.1897864e-05 -1.9540965e-05 -1.5189728e-05 -9.6289803e-07 -515.61491 0 1074000 -515.61491 -515.61491 -5.1848544e-07 9.5167228e-06 -1.0831681e-05 -2.4049775e-07 -515.61491 0 1074100 -515.61491 -515.61491 -1.1324225e-08 -3.8862429e-08 -1.45089e-08 1.9398655e-08 -515.61491 0 1074124 -515.61491 -515.61491 -8.0925147e-09 -6.5357205e-09 -2.2564233e-08 4.8224092e-09 -515.61491 0 Loop time of 1.05539 on 1 procs for 944 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.60990524 -515.614908985 -515.614908985 Force two-norm initial, final = 1.13642 2.06729e-11 Force max component initial, final = 1.05478 1.78494e-11 Final line search alpha, max atom move = 1 1.78494e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88823 | 0.88823 | 0.88823 | 0.0 | 84.16 Neigh | 0.060221 | 0.060221 | 0.060221 | 0.0 | 5.71 Comm | 0.026421 | 0.026421 | 0.026421 | 0.0 | 2.50 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.09 Other | | 0.07938 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074124 -515.52991 -515.52991 450.66999 -160.75918 189.98488 1322.7843 -515.52991 0 1074200 -515.53464 -515.53464 -6.3356162 -12.205244 31.179808 -37.981413 -515.53464 0 1074300 -515.53472 -515.53472 0.70174948 1.5545969 1.2735491 -0.72289761 -515.53472 0 1074400 -515.53472 -515.53472 0.78803829 -1.2039063 0.083872952 3.4841482 -515.53472 0 1074500 -515.53472 -515.53472 0.025691213 -0.11936252 -0.023048204 0.21948437 -515.53472 0 1074600 -515.53472 -515.53472 0.076114537 0.19416355 0.13148332 -0.097303263 -515.53472 0 1074700 -515.53472 -515.53472 0.0073673061 0.011702468 0.010013522 0.00038592787 -515.53472 0 1074709 -515.53472 -515.53472 -0.0054002263 -0.0024211381 -0.0029763123 -0.010803229 -515.53472 0 Loop time of 0.614694 on 1 procs for 585 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 = -515.529905125 -515.534719364 -515.534719364 Force two-norm initial, final = 1.1152 9.30492e-06 Force max component initial, final = 1.04644 8.5457e-06 Final line search alpha, max atom move = 1 8.5457e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51115 | 0.51115 | 0.51115 | 0.0 | 83.15 Neigh | 0.035096 | 0.035096 | 0.035096 | 0.0 | 5.71 Comm | 0.017974 | 0.017974 | 0.017974 | 0.0 | 2.92 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.10 Other | | 0.04977 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1074709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074709 -515.46216 -515.46216 417.66267 -119.73599 164.35535 1208.3687 -515.46216 0 1074800 -515.46605 -515.46605 -4.4398592 -9.7960531 -0.64208381 -2.8814406 -515.46605 0 1074900 -515.46608 -515.46608 0.18476099 -0.66463215 1.337712 -0.11879689 -515.46608 0 1075000 -515.46608 -515.46608 0.060660365 0.053010883 0.041931853 0.087038359 -515.46608 0 1075100 -515.46608 -515.46608 0.060271748 0.041994519 0.098744105 0.040076619 -515.46608 0 1075134 -515.46608 -515.46608 0.0017664344 -0.0023935485 0.025235632 -0.01754278 -515.46608 0 Loop time of 0.462047 on 1 procs for 425 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 = -515.462162135 -515.466083571 -515.466083571 Force two-norm initial, final = 1.01351 3.48232e-05 Force max component initial, final = 0.956226 1.99755e-05 Final line search alpha, max atom move = 1 1.99755e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37184 | 0.37184 | 0.37184 | 0.0 | 80.48 Neigh | 0.039983 | 0.039983 | 0.039983 | 0.0 | 8.65 Comm | 0.013988 | 0.013988 | 0.013988 | 0.0 | 3.03 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.09 Other | | 0.0357 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 87 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075134 -515.40752 -515.40752 345.39835 -119.16873 127.87332 1027.4905 -515.40752 0 1075200 -515.41021 -515.41021 -17.725698 -38.993655 -130.36903 116.1856 -515.41021 0 1075300 -515.41028 -515.41028 -4.4486348 -1.5788871 -6.1787357 -5.5882817 -515.41028 0 1075400 -515.41029 -515.41029 0.72608388 2.1107278 0.55189368 -0.48436981 -515.41029 0 1075500 -515.41029 -515.41029 0.020626333 0.0083704412 0.039361859 0.0141467 -515.41029 0 1075600 -515.41029 -515.41029 -0.0093633239 -0.030457418 -0.00076200733 0.0031294536 -515.41029 0 1075700 -515.41029 -515.41029 -0.00080301839 -0.00085959359 -0.00053513839 -0.0010143232 -515.41029 0 1075800 -515.41029 -515.41029 -8.8416699e-07 1.47664e-06 -3.5290683e-06 -6.0007274e-07 -515.41029 0 1075801 -515.41029 -515.41029 2.5415825e-05 3.5054518e-05 2.8046981e-05 1.3145976e-05 -515.41029 0 Loop time of 0.683596 on 1 procs for 667 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 = -515.407521408 -515.410285394 -515.410285394 Force two-norm initial, final = 0.859766 3.74664e-08 Force max component initial, final = 0.813328 2.77566e-08 Final line search alpha, max atom move = 1 2.77566e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58323 | 0.58323 | 0.58323 | 0.0 | 85.32 Neigh | 0.025077 | 0.025077 | 0.025077 | 0.0 | 3.67 Comm | 0.01893 | 0.01893 | 0.01893 | 0.0 | 2.77 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.10 Other | | 0.05553 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 51 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 : 1075801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075801 -515.36736 -515.36736 306.6163 -21.550632 104.27947 837.12007 -515.36736 0 1075900 -515.36916 -515.36916 3.5599451 0.013456307 17.222658 -6.556279 -515.36916 0 1076000 -515.36917 -515.36917 -1.8481491 -2.6026356 -1.0458227 -1.895989 -515.36917 0 1076100 -515.36917 -515.36917 -0.074617229 -0.12851813 -0.017316637 -0.078016922 -515.36917 0 1076200 -515.36917 -515.36917 1.6622731e-05 0.00082950121 0.001955583 -0.0027352161 -515.36917 0 1076300 -515.36917 -515.36917 1.7967976e-06 -1.7252461e-06 5.4512358e-06 1.664403e-06 -515.36917 0 1076302 -515.36917 -515.36917 2.2669754e-06 6.8046926e-06 -2.3680635e-06 2.3642971e-06 -515.36917 0 Loop time of 0.603106 on 1 procs for 501 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.367359854 -515.369165283 -515.369165283 Force two-norm initial, final = 0.694397 7.00901e-09 Force max component initial, final = 0.662803 5.38902e-09 Final line search alpha, max atom move = 1 5.38902e-09 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51502 | 0.51502 | 0.51502 | 0.0 | 85.39 Neigh | 0.01671 | 0.01671 | 0.01671 | 0.0 | 2.77 Comm | 0.013868 | 0.013868 | 0.013868 | 0.0 | 2.30 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.08 Other | | 0.05693 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076302 -515.3431 -515.3431 223.35086 51.721358 64.142967 554.18826 -515.3431 0 1076400 -515.3439 -515.3439 -9.0220482 -10.346486 -5.233563 -11.486095 -515.3439 0 1076500 -515.3439 -515.3439 -0.32048034 -0.23993495 -0.37231496 -0.34919111 -515.3439 0 1076600 -515.3439 -515.3439 0.030421984 -0.017918427 0.076344615 0.032839763 -515.3439 0 1076666 -515.3439 -515.3439 0.00010067697 -0.0013879005 -0.001405388 0.0030953194 -515.3439 0 Loop time of 0.367067 on 1 procs for 364 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 = -515.343100134 -515.343904293 -515.343904293 Force two-norm initial, final = 0.461391 3.99701e-06 Force max component initial, final = 0.438886 2.45132e-06 Final line search alpha, max atom move = 1 2.45132e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31015 | 0.31015 | 0.31015 | 0.0 | 84.49 Neigh | 0.015589 | 0.015589 | 0.015589 | 0.0 | 4.25 Comm | 0.010508 | 0.010508 | 0.010508 | 0.0 | 2.86 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.11 Other | | 0.03038 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076666 -515.3321 -515.3321 50.853651 -45.306546 12.607039 185.26046 -515.3321 0 1076700 -515.3322 -515.3322 0.81006715 8.2979481 -1.1382884 -4.7294583 -515.3322 0 1076800 -515.33221 -515.33221 0.29706301 -0.63135084 1.5116186 0.010921231 -515.33221 0 1076900 -515.33221 -515.33221 0.22506208 0.1828823 0.042552066 0.44975188 -515.33221 0 1077000 -515.33221 -515.33221 0.029245592 -0.016055976 0.08341573 0.02037702 -515.33221 0 1077100 -515.33221 -515.33221 0.0033192157 0.0028485147 0.0026912213 0.0044179112 -515.33221 0 1077181 -515.33221 -515.33221 1.7407478e-05 -1.4872183e-05 -5.418826e-06 7.2513442e-05 -515.33221 0 Loop time of 0.686673 on 1 procs for 515 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.332095465 -515.332209645 -515.332209645 Force two-norm initial, final = 0.159517 6.24815e-08 Force max component initial, final = 0.146739 5.74348e-08 Final line search alpha, max atom move = 1 5.74348e-08 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60884 | 0.60884 | 0.60884 | 0.0 | 88.66 Neigh | 0.0092394 | 0.0092394 | 0.0092394 | 0.0 | 1.35 Comm | 0.013734 | 0.013734 | 0.013734 | 0.0 | 2.00 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.08 Other | | 0.05425 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1077181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077181 -515.33322 -515.33322 -12.655468 14.152361 -15.188531 -36.930233 -515.33322 0 1077200 -515.33322 -515.33322 -0.90434795 -1.2040282 0.030953619 -1.5399692 -515.33322 0 1077300 -515.33322 -515.33322 -0.69337339 -1.000603 -0.15266051 -0.92685663 -515.33322 0 1077400 -515.33322 -515.33322 -0.54059172 -0.49548366 -0.80730688 -0.31898462 -515.33322 0 1077500 -515.33322 -515.33322 -0.14953784 -0.16166709 -0.18843692 -0.098509493 -515.33322 0 1077600 -515.33322 -515.33322 0.0014106798 0.0022102756 -0.00065192118 0.0026736849 -515.33322 0 1077667 -515.33322 -515.33322 -7.1808383e-05 0.00028625637 -0.00031837978 -0.00018330174 -515.33322 0 Loop time of 0.588483 on 1 procs for 486 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.333215639 -515.333218809 -515.333218809 Force two-norm initial, final = 0.0343312 3.89078e-07 Force max component initial, final = 0.0292526 2.52189e-07 Final line search alpha, max atom move = 1 2.52189e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50789 | 0.50789 | 0.50789 | 0.0 | 86.30 Neigh | 0.001519 | 0.001519 | 0.001519 | 0.0 | 0.26 Comm | 0.013853 | 0.013853 | 0.013853 | 0.0 | 2.35 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.08 Other | | 0.06464 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1077667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077667 -515.34674 -515.34674 -69.545219 72.788623 -39.677253 -241.74703 -515.34674 0 1077700 -515.34691 -515.34691 11.457039 6.2499025 10.001973 18.11924 -515.34691 0 1077800 -515.34693 -515.34693 -0.31190053 -0.31814642 -1.273015 0.65545982 -515.34693 0 1077900 -515.34693 -515.34693 0.00016521208 -0.038452623 -0.014970256 0.053918515 -515.34693 0 1078000 -515.34693 -515.34693 0.021194092 0.010574896 0.028463859 0.02454352 -515.34693 0 1078037 -515.34693 -515.34693 0.0079755684 0.0067967559 0.0073778392 0.0097521101 -515.34693 0 Loop time of 0.39142 on 1 procs for 370 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.346744988 -515.346934289 -515.346934289 Force two-norm initial, final = 0.211899 1.12036e-05 Force max component initial, final = 0.191487 7.72476e-06 Final line search alpha, max atom move = 1 7.72476e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33278 | 0.33278 | 0.33278 | 0.0 | 85.02 Neigh | 0.017028 | 0.017028 | 0.017028 | 0.0 | 4.35 Comm | 0.010702 | 0.010702 | 0.010702 | 0.0 | 2.73 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.09 Other | | 0.03049 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1078037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078037 -515.37408 -515.37408 -199.54658 -42.505857 -68.41079 -487.72309 -515.37408 0 1078100 -515.37486 -515.37486 16.693721 20.607674 30.535588 -1.0620979 -515.37486 0 1078200 -515.37487 -515.37487 0.4722733 0.17712818 0.10550733 1.1341844 -515.37487 0 1078300 -515.37487 -515.37487 -0.057594818 0.65963911 -0.51213986 -0.3202837 -515.37487 0 1078400 -515.37487 -515.37487 -0.29504288 -0.67100489 -0.59642417 0.38230043 -515.37487 0 1078500 -515.37487 -515.37487 -0.00019459122 -4.9293898e-06 -0.00065442895 7.5584684e-05 -515.37487 0 1078600 -515.37487 -515.37487 -1.1696407e-05 -4.4769761e-05 -2.5562253e-05 3.5242793e-05 -515.37487 0 1078700 -515.37487 -515.37487 3.0436846e-09 -6.9496576e-08 4.0328628e-07 -3.2465865e-07 -515.37487 0 1078800 -515.37487 -515.37487 -3.3858805e-08 -4.048934e-08 -1.9628169e-09 -5.9124258e-08 -515.37487 0 Loop time of 0.985963 on 1 procs for 763 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.374078362 -515.374873571 -515.374873571 Force two-norm initial, final = 0.41216 8.12272e-11 Force max component initial, final = 0.386301 4.68291e-11 Final line search alpha, max atom move = 1 4.68291e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83436 | 0.83436 | 0.83436 | 0.0 | 84.62 Neigh | 0.033411 | 0.033411 | 0.033411 | 0.0 | 3.39 Comm | 0.021774 | 0.021774 | 0.021774 | 0.0 | 2.21 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.08 Other | | 0.09554 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078800 -515.4162 -515.4162 -230.41037 55.756027 -89.257193 -657.72995 -515.4162 0 1078900 -515.41768 -515.41768 -26.224065 -4.2818299 -30.19739 -44.192974 -515.41768 0 1079000 -515.41769 -515.41769 0.38869189 0.20703519 0.63910005 0.31994043 -515.41769 0 1079100 -515.41769 -515.41769 0.044949039 0.0076653776 0.068753162 0.058428577 -515.41769 0 1079200 -515.41769 -515.41769 0.001697625 0.00064407073 0.00097154133 0.003477263 -515.41769 0 1079300 -515.41769 -515.41769 1.1449617e-06 1.1955887e-06 1.1708329e-06 1.0684635e-06 -515.41769 0 1079400 -515.41769 -515.41769 -2.0358826e-09 -9.2666134e-09 2.9712528e-09 1.8771291e-10 -515.41769 0 1079421 -515.41769 -515.41769 -7.3051736e-09 1.7737882e-09 -5.6209849e-09 -1.8068324e-08 -515.41769 0 Loop time of 0.682248 on 1 procs for 621 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.416195091 -515.41768568 -515.41768568 Force two-norm initial, final = 0.55628 1.55769e-11 Force max component initial, final = 0.520875 1.43092e-11 Final line search alpha, max atom move = 1 1.43092e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57951 | 0.57951 | 0.57951 | 0.0 | 84.94 Neigh | 0.027125 | 0.027125 | 0.027125 | 0.0 | 3.98 Comm | 0.019044 | 0.019044 | 0.019044 | 0.0 | 2.79 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.10 Other | | 0.05579 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079421 -515.47144 -515.47144 -257.50418 141.4219 -109.1657 -804.76875 -515.47144 0 1079500 -515.47369 -515.47369 -88.323842 -49.157802 -94.650041 -121.16368 -515.47369 0 1079600 -515.47373 -515.47373 -0.28462984 -0.02988676 0.023486574 -0.84748934 -515.47373 0 1079700 -515.47373 -515.47373 -0.012315534 -0.036782811 -0.010786966 0.010623174 -515.47373 0 1079800 -515.47373 -515.47373 0.00047108894 0.0019729613 -0.0012837319 0.00072403742 -515.47373 0 1079864 -515.47373 -515.47373 1.4663998e-06 1.5119775e-06 1.4883642e-06 1.3988577e-06 -515.47373 0 Loop time of 0.471837 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 = -515.471435517 -515.473734919 -515.473734919 Force two-norm initial, final = 0.688568 2.11242e-09 Force max component initial, final = 0.637201 1.19682e-09 Final line search alpha, max atom move = 1 1.19682e-09 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38733 | 0.38733 | 0.38733 | 0.0 | 82.09 Neigh | 0.031369 | 0.031369 | 0.031369 | 0.0 | 6.65 Comm | 0.014164 | 0.014164 | 0.014164 | 0.0 | 3.00 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.10 Other | | 0.0384 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1079864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079864 -515.53809 -515.53809 -326.21551 116.44399 -147.33582 -947.75469 -515.53809 0 1079900 -515.54119 -515.54119 40.831949 -12.081258 104.4954 30.081711 -515.54119 0 1080000 -515.54138 -515.54138 9.7388595 4.872601 9.4090962 14.934881 -515.54138 0 1080100 -515.54138 -515.54138 1.2420607 0.5874315 -0.050675233 3.1894258 -515.54138 0 1080200 -515.54138 -515.54138 -1.380539 -2.3848875 -2.2858414 0.52911177 -515.54138 0 1080300 -515.54138 -515.54138 -0.42985007 -0.18436398 -0.88569019 -0.21949606 -515.54138 0 1080400 -515.54138 -515.54138 -0.22600989 0.012034323 -0.48726665 -0.20279734 -515.54138 0 1080427 -515.54138 -515.54138 0.076950103 0.1093976 0.097591059 0.023861649 -515.54138 0 Loop time of 1.02478 on 1 procs for 563 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.53809316 -515.541382546 -515.541382546 Force two-norm initial, final = 0.808412 0.000149583 Force max component initial, final = 0.750256 8.65717e-05 Final line search alpha, max atom move = 1 8.65717e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83215 | 0.83215 | 0.83215 | 0.0 | 81.20 Neigh | 0.084615 | 0.084615 | 0.084615 | 0.0 | 8.26 Comm | 0.036848 | 0.036848 | 0.036848 | 0.0 | 3.60 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.06 Other | | 0.07039 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 126 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 : 1080427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080427 -515.61497 -515.61497 -337.99046 165.30543 -165.78023 -1013.4966 -515.61497 0 1080500 -515.61878 -515.61878 74.158683 65.907768 51.718849 104.84943 -515.61878 0 1080600 -515.61886 -515.61886 -1.7325216 10.495794 -6.40607 -9.2872892 -515.61886 0 1080700 -515.61886 -515.61886 0.32241299 0.860638 -0.3859954 0.49259638 -515.61886 0 1080800 -515.61886 -515.61886 0.034730712 -0.29280751 0.0023455962 0.39465405 -515.61886 0 1080900 -515.61886 -515.61886 5.521083e-05 0.0019714508 0.0013205825 -0.0031264008 -515.61886 0 1081000 -515.61886 -515.61886 -4.5176363e-09 6.5651217e-05 -2.4121988e-05 -4.1542781e-05 -515.61886 0 1081100 -515.61886 -515.61886 5.5242909e-08 1.8086481e-07 -1.7583576e-07 1.6069968e-07 -515.61886 0 1081130 -515.61886 -515.61886 -5.8834957e-09 -7.1567883e-08 -4.323054e-08 9.7147935e-08 -515.61886 0 Loop time of 0.838766 on 1 procs for 703 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 = -515.614974382 -515.618858634 -515.618858634 Force two-norm initial, final = 0.871351 1.07282e-10 Force max component initial, final = 0.802086 7.68886e-11 Final line search alpha, max atom move = 1 7.68886e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69939 | 0.69939 | 0.69939 | 0.0 | 83.38 Neigh | 0.037786 | 0.037786 | 0.037786 | 0.0 | 4.50 Comm | 0.024894 | 0.024894 | 0.024894 | 0.0 | 2.97 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.10 Other | | 0.07573 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081130 -515.69618 -515.69618 -303.93124 243.74981 -168.19382 -987.3497 -515.69618 0 1081200 -515.69988 -515.69988 -7.3312764 5.4822051 47.485938 -74.961972 -515.69988 0 1081300 -515.70003 -515.70003 3.3670764 4.374628 2.4374415 3.2891597 -515.70003 0 1081400 -515.70004 -515.70004 -0.92695826 2.1483671 -2.9137644 -2.0154774 -515.70004 0 1081500 -515.70004 -515.70004 0.29213508 0.87959604 0.18106648 -0.18425729 -515.70004 0 1081589 -515.70004 -515.70004 0.042377317 -0.0021477797 0.099940339 0.029339392 -515.70004 0 Loop time of 0.779199 on 1 procs for 459 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.696180333 -515.70003903 -515.70003903 Force two-norm initial, final = 0.86442 8.52345e-05 Force max component initial, final = 0.78118 7.90567e-05 Final line search alpha, max atom move = 1 7.90567e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59306 | 0.59306 | 0.59306 | 0.0 | 76.11 Neigh | 0.089855 | 0.089855 | 0.089855 | 0.0 | 11.53 Comm | 0.019469 | 0.019469 | 0.019469 | 0.0 | 2.50 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.07 Other | | 0.07616 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 122 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081589 -515.77438 -515.77438 -324.50199 248.02298 -166.22425 -1055.3047 -515.77438 0 1081600 -515.77738 -515.77738 113.36073 229.47795 16.497388 94.106854 -515.77738 0 1081700 -515.77833 -515.77833 -4.5462126 4.7687415 -17.773328 -0.63405121 -515.77833 0 1081800 -515.77834 -515.77834 -3.658355 -4.6044496 -3.7749577 -2.5956577 -515.77834 0 1081900 -515.77834 -515.77834 -0.41007394 -0.10235157 -1.1861309 0.058260671 -515.77834 0 1082000 -515.77834 -515.77834 -0.17264391 -0.19221759 -0.25321737 -0.072496768 -515.77834 0 1082100 -515.77834 -515.77834 5.023205e-05 0.0014088102 -0.0038353147 0.0025772007 -515.77834 0 1082110 -515.77834 -515.77834 -0.0017684674 -0.0016660622 -0.0018248114 -0.0018145287 -515.77834 0 Loop time of 0.714133 on 1 procs for 521 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.774380919 -515.77833754 -515.77833754 Force two-norm initial, final = 0.909634 2.46825e-06 Force max component initial, final = 0.834738 1.4431e-06 Final line search alpha, max atom move = 1 1.4431e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55832 | 0.55832 | 0.55832 | 0.0 | 78.18 Neigh | 0.059704 | 0.059704 | 0.059704 | 0.0 | 8.36 Comm | 0.01956 | 0.01956 | 0.01956 | 0.0 | 2.74 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.09 Other | | 0.07576 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1082110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082110 -515.84206 -515.84206 -252.18494 267.58699 -148.13572 -876.00609 -515.84206 0 1082200 -515.84449 -515.84449 -19.874372 -20.454632 -50.052586 10.884102 -515.84449 0 1082300 -515.84455 -515.84455 -1.0360621 -3.6524322 0.98432594 -0.44008 -515.84455 0 1082400 -515.84455 -515.84455 1.5134202 2.441892 2.6840693 -0.58570081 -515.84455 0 1082500 -515.84455 -515.84455 -0.26982194 -0.34571269 -0.20600609 -0.25774704 -515.84455 0 1082600 -515.84455 -515.84455 -0.00025314819 0.011938849 -0.024075791 0.011377498 -515.84455 0 1082649 -515.84455 -515.84455 0.00030983163 0.00048646723 -0.000109189 0.00055221665 -515.84455 0 Loop time of 0.682819 on 1 procs for 539 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.842055343 -515.844548066 -515.844548066 Force two-norm initial, final = 0.766453 1.57933e-06 Force max component initial, final = 0.692723 4.36731e-07 Final line search alpha, max atom move = 1 4.36731e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54823 | 0.54823 | 0.54823 | 0.0 | 80.29 Neigh | 0.05289 | 0.05289 | 0.05289 | 0.0 | 7.75 Comm | 0.021168 | 0.021168 | 0.021168 | 0.0 | 3.10 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.09 Other | | 0.05978 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082649 -515.88568 -515.88568 -163.15187 231.08571 -117.61761 -602.92371 -515.88568 0 1082700 -515.88661 -515.88661 -8.5592392 18.681939 -68.709996 24.350339 -515.88661 0 1082800 -515.88668 -515.88668 -3.7329891 14.212932 -26.739168 1.3272682 -515.88668 0 1082900 -515.88669 -515.88669 0.50471811 1.7226095 -0.013525479 -0.19492971 -515.88669 0 1083000 -515.88669 -515.88669 0.038036066 -0.089085304 0.052998257 0.15019525 -515.88669 0 1083100 -515.88669 -515.88669 0.044973314 0.045672988 0.04399997 0.045246984 -515.88669 0 1083117 -515.88669 -515.88669 -0.0040141151 0.0093824023 -0.0061055156 -0.015319232 -515.88669 0 Loop time of 0.656668 on 1 procs for 468 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.885683102 -515.886687035 -515.886687035 Force two-norm initial, final = 0.536232 2.22055e-05 Force max component initial, final = 0.476688 1.2113e-05 Final line search alpha, max atom move = 1 1.2113e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48383 | 0.48383 | 0.48383 | 0.0 | 73.68 Neigh | 0.062974 | 0.062974 | 0.062974 | 0.0 | 9.59 Comm | 0.029803 | 0.029803 | 0.029803 | 0.0 | 4.54 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.08 Other | | 0.07939 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1083117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083117 -515.89459 -515.89459 -52.974517 117.11707 -135.54605 -140.49457 -515.89459 0 1083200 -515.89463 -515.89463 -0.35753584 -4.3640384 1.182942 2.1084889 -515.89463 0 1083300 -515.89463 -515.89463 0.98687162 1.4614593 0.74125693 0.7578986 -515.89463 0 1083400 -515.89463 -515.89463 0.15986133 0.39923288 -0.13558474 0.21593584 -515.89463 0 1083500 -515.89463 -515.89463 -0.0055298794 -0.0053694981 -0.0044802942 -0.0067398459 -515.89463 0 1083567 -515.89463 -515.89463 2.4836463e-06 2.6276935e-06 -1.5544689e-06 6.3777144e-06 -515.89463 0 Loop time of 0.642476 on 1 procs for 450 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.894593958 -515.894633678 -515.894633678 Force two-norm initial, final = 0.181023 2.99465e-08 Force max component initial, final = 0.111066 7.58766e-09 Final line search alpha, max atom move = 1 7.58766e-09 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52842 | 0.52842 | 0.52842 | 0.0 | 82.25 Neigh | 0.020647 | 0.020647 | 0.020647 | 0.0 | 3.21 Comm | 0.05289 | 0.05289 | 0.05289 | 0.0 | 8.23 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.07 Other | | 0.03997 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083567 -515.8636 -515.8636 125.71913 45.249999 -75.835134 407.74253 -515.8636 0 1083600 -515.86417 -515.86417 -90.503242 -20.971777 -39.831927 -210.70602 -515.86417 0 1083700 -515.86421 -515.86421 -0.73106787 0.28844697 0.39152185 -2.8731724 -515.86421 0 1083785 -515.86421 -515.86421 0.14513777 -0.0037153906 0.15477646 0.28435225 -515.86421 0 Loop time of 0.243007 on 1 procs for 218 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.863595927 -515.864210304 -515.864210304 Force two-norm initial, final = 0.351867 0.000261662 Force max component initial, final = 0.322325 0.000224772 Final line search alpha, max atom move = 1 0.000224772 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18992 | 0.18992 | 0.18992 | 0.0 | 78.15 Neigh | 0.026143 | 0.026143 | 0.026143 | 0.0 | 10.76 Comm | 0.0078545 | 0.0078545 | 0.0078545 | 0.0 | 3.23 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.09 Other | | 0.01882 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1083785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083785 -515.79655 -515.79655 293.67629 -32.658532 -12.736775 926.42418 -515.79655 0 1083800 -515.79889 -515.79889 2.822105 -35.366634 82.467693 -38.634744 -515.79889 0 1083900 -515.79929 -515.79929 0.3154465 0.49565258 -1.0082419 1.4589288 -515.79929 0 1084000 -515.79929 -515.79929 0.94407814 0.91209435 -0.8223071 2.7424472 -515.79929 0 1084100 -515.79929 -515.79929 0.21494594 0.37209307 0.52400632 -0.25126156 -515.79929 0 1084200 -515.79929 -515.79929 -0.018992062 -0.023230537 -0.022900814 -0.010844836 -515.79929 0 1084264 -515.79929 -515.79929 -0.0053910541 -0.007069048 -0.0033484522 -0.005755662 -515.79929 0 Loop time of 0.743079 on 1 procs for 479 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.796554957 -515.799294132 -515.799294132 Force two-norm initial, final = 0.77611 9.55407e-06 Force max component initial, final = 0.732409 5.59025e-06 Final line search alpha, max atom move = 1 5.59025e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59513 | 0.59513 | 0.59513 | 0.0 | 80.09 Neigh | 0.024777 | 0.024777 | 0.024777 | 0.0 | 3.33 Comm | 0.030475 | 0.030475 | 0.030475 | 0.0 | 4.10 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.07 Other | | 0.09211 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1084264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084264 -515.704 -515.704 419.24083 -99.596032 39.974134 1317.3444 -515.704 0 1084300 -515.70913 -515.70913 -49.33914 1.4924091 -94.244612 -55.265217 -515.70913 0 1084400 -515.70938 -515.70938 0.16297314 0.60380981 -0.16789151 0.05300112 -515.70938 0 1084500 -515.70938 -515.70938 -0.08241733 -0.093091598 0.039220733 -0.19338113 -515.70938 0 1084600 -515.70938 -515.70938 -0.014646554 -0.035844116 -0.017898682 0.009803136 -515.70938 0 1084650 -515.70938 -515.70938 -0.0032475738 -0.0060903261 -0.0043765138 0.00072411836 -515.70938 0 Loop time of 0.525474 on 1 procs for 386 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704004814 -515.709378179 -515.709378179 Force two-norm initial, final = 1.1042 7.14134e-06 Force max component initial, final = 1.04166 4.81788e-06 Final line search alpha, max atom move = 1 4.81788e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41965 | 0.41965 | 0.41965 | 0.0 | 79.86 Neigh | 0.044743 | 0.044743 | 0.044743 | 0.0 | 8.51 Comm | 0.015123 | 0.015123 | 0.015123 | 0.0 | 2.88 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.08 Other | | 0.04543 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1084650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084650 -515.59881 -515.59881 489.31326 -141.18385 75.415275 1533.7084 -515.59881 0 1084700 -515.60591 -515.60591 -124.41557 24.192017 -37.862437 -359.57628 -515.60591 0 1084800 -515.60612 -515.60612 -7.4941908 -23.600588 -7.5579345 8.6759501 -515.60612 0 1084900 -515.60612 -515.60612 0.014551734 0.41788886 0.61004166 -0.98427531 -515.60612 0 1085000 -515.60612 -515.60612 0.036692984 -0.015855113 0.11182031 0.01411375 -515.60612 0 1085100 -515.60612 -515.60612 0.00047239872 0.00079404604 0.0012648755 -0.00064172541 -515.60612 0 1085200 -515.60612 -515.60612 7.5941005e-05 -6.8542405e-05 0.00018095724 0.00011540818 -515.60612 0 1085300 -515.60612 -515.60612 5.2179853e-06 3.388877e-06 -2.3736771e-06 1.4638756e-05 -515.60612 0 1085400 -515.60612 -515.60612 -8.0394832e-09 2.124621e-07 -1.772388e-07 -5.934175e-08 -515.60612 0 1085464 -515.60612 -515.60612 -1.302317e-08 -1.4619879e-08 2.1866527e-09 -2.6636284e-08 -515.60612 0 Loop time of 0.932185 on 1 procs for 814 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 = -515.598811855 -515.606124283 -515.606124283 Force two-norm initial, final = 1.28816 2.52497e-11 Force max component initial, final = 1.21309 2.10652e-11 Final line search alpha, max atom move = 1 2.10652e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78572 | 0.78572 | 0.78572 | 0.0 | 84.29 Neigh | 0.042453 | 0.042453 | 0.042453 | 0.0 | 4.55 Comm | 0.026105 | 0.026105 | 0.026105 | 0.0 | 2.80 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.09 Other | | 0.07687 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1085464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085464 -515.49226 -515.49226 528.64131 -143.4472 102.15842 1627.2127 -515.49226 0 1085500 -515.49996 -515.49996 4.1201037 3.4100981 -5.7963903 14.746603 -515.49996 0 1085600 -515.50037 -515.50037 -0.89138282 0.037774853 6.5190579 -9.2309812 -515.50037 0 1085700 -515.50037 -515.50037 2.9823945 0.43786267 1.8597101 6.6496108 -515.50037 0 1085800 -515.50037 -515.50037 0.16545302 0.85090791 0.12661734 -0.4811662 -515.50037 0 1085900 -515.50037 -515.50037 -0.080731225 -0.12567724 -0.049651634 -0.066864799 -515.50037 0 1085978 -515.50037 -515.50037 -0.0041653032 -0.018052518 0.0038363106 0.0017202974 -515.50037 0 Loop time of 0.593484 on 1 procs for 514 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.492258278 -515.500371606 -515.500371606 Force two-norm initial, final = 1.36571 1.48464e-05 Force max component initial, final = 1.28749 1.42914e-05 Final line search alpha, max atom move = 1 1.42914e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49387 | 0.49387 | 0.49387 | 0.0 | 83.22 Neigh | 0.030766 | 0.030766 | 0.030766 | 0.0 | 5.18 Comm | 0.017298 | 0.017298 | 0.017298 | 0.0 | 2.91 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.10 Other | | 0.05084 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 69 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085978 -515.39283 -515.39283 532.14489 -118.59017 107.03887 1607.986 -515.39283 0 1086000 -515.39962 -515.39962 -58.950749 87.104523 -249.20301 -14.753754 -515.39962 0 1086100 -515.40067 -515.40067 6.150851 30.338558 8.2095841 -20.095589 -515.40067 0 1086200 -515.40068 -515.40068 1.4948913 0.82390636 4.1870312 -0.52626362 -515.40068 0 1086300 -515.40068 -515.40068 0.63170468 1.4617705 -0.12325005 0.55659363 -515.40068 0 1086400 -515.40068 -515.40068 -1.5675953 -3.4049335 -0.69033857 -0.60751402 -515.40068 0 1086500 -515.40068 -515.40068 -0.26108072 -0.015837658 -0.30233998 -0.46506451 -515.40068 0 1086600 -515.40068 -515.40068 -0.14597377 -0.12680074 -0.29155583 -0.019564751 -515.40068 0 1086689 -515.40068 -515.40068 -0.011773127 0.039282517 -0.059865592 -0.014736307 -515.40068 0 Loop time of 0.824818 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.392825892 -515.40068184 -515.40068184 Force two-norm initial, final = 1.34626 6.10305e-05 Force max component initial, final = 1.27278 4.74042e-05 Final line search alpha, max atom move = 1 4.74042e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6757 | 0.6757 | 0.6757 | 0.0 | 81.92 Neigh | 0.053958 | 0.053958 | 0.053958 | 0.0 | 6.54 Comm | 0.02448 | 0.02448 | 0.02448 | 0.0 | 2.97 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.0012939 | 0.0012939 | 0.0012939 | 0.0 | 0.16 Other | | 0.06926 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086689 -515.3065 -515.3065 445.64797 -161.26412 42.867443 1455.3406 -515.3065 0 1086700 -515.31136 -515.31136 78.636362 71.326369 75.048179 89.534537 -515.31136 0 1086800 -515.31259 -515.31259 -18.823931 -15.391776 -11.052375 -30.027642 -515.31259 0 1086900 -515.31261 -515.31261 2.0301765 -8.4116653 5.6020679 8.9001269 -515.31261 0 1087000 -515.31261 -515.31261 0.24859129 0.18079955 0.57938595 -0.014411642 -515.31261 0 1087100 -515.31261 -515.31261 0.17746152 0.6941355 -0.163427 0.0016760394 -515.31261 0 1087131 -515.31261 -515.31261 -0.013781533 -0.04854828 0.011416651 -0.0042129719 -515.31261 0 Loop time of 0.645138 on 1 procs for 442 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.306504614 -515.312606406 -515.312606406 Force two-norm initial, final = 1.21843 4.33045e-05 Force max component initial, final = 1.15244 3.84609e-05 Final line search alpha, max atom move = 1 3.84609e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55397 | 0.55397 | 0.55397 | 0.0 | 85.87 Neigh | 0.036126 | 0.036126 | 0.036126 | 0.0 | 5.60 Comm | 0.014592 | 0.014592 | 0.014592 | 0.0 | 2.26 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.07 Other | | 0.03987 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1087131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087131 -515.23214 -515.23214 335.16925 -184.08021 4.8996871 1184.6883 -515.23214 0 1087200 -515.23635 -515.23635 -7.2129838 -8.584778 -10.608341 -2.4458325 -515.23635 0 1087300 -515.23642 -515.23642 -3.9012111 -4.5690211 -2.5082124 -4.6263997 -515.23642 0 1087400 -515.23642 -515.23642 -0.075797359 -0.027522246 0.084581002 -0.28445083 -515.23642 0 1087500 -515.23642 -515.23642 -0.00012164312 -0.00085900707 0.00276014 -0.0022660623 -515.23642 0 1087544 -515.23642 -515.23642 -2.0630254e-06 0.00016491247 -0.00015741811 -1.368343e-05 -515.23642 0 Loop time of 0.456254 on 1 procs for 413 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.232137494 -515.236423217 -515.236423217 Force two-norm initial, final = 1.00036 2.56508e-07 Force max component initial, final = 0.938439 1.30681e-07 Final line search alpha, max atom move = 1 1.30681e-07 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36968 | 0.36968 | 0.36968 | 0.0 | 81.03 Neigh | 0.036963 | 0.036963 | 0.036963 | 0.0 | 8.10 Comm | 0.0135 | 0.0135 | 0.0135 | 0.0 | 2.96 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.09 Other | | 0.03564 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1087544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087544 -515.17068 -515.17068 287.38362 -119.19321 3.1284549 978.21561 -515.17068 0 1087600 -515.17357 -515.17357 -5.8472435 -13.495537 -6.9269181 2.8807249 -515.17357 0 1087700 -515.17366 -515.17366 0.24725493 4.3864638 -2.2885922 -1.3561069 -515.17366 0 1087800 -515.17366 -515.17366 0.2953167 -0.090054087 0.87938299 0.096621199 -515.17366 0 1087900 -515.17366 -515.17366 -0.0063156795 -0.024033977 -0.063159924 0.068246863 -515.17366 0 1088000 -515.17366 -515.17366 0.0013352236 0.00048139231 -0.00033013022 0.0038544088 -515.17366 0 1088100 -515.17366 -515.17366 0.00079007729 0.0011873508 0.00031893225 0.00086394884 -515.17366 0 1088200 -515.17366 -515.17366 3.8068692e-07 -3.4275205e-07 1.6450034e-06 -1.6019063e-07 -515.17366 0 1088300 -515.17366 -515.17366 -7.3497808e-08 7.0867751e-08 -1.5402013e-07 -1.3734104e-07 -515.17366 0 1088344 -515.17366 -515.17366 -3.4950446e-08 -3.7287146e-08 -3.8003897e-08 -2.9560295e-08 -515.17366 0 Loop time of 0.835099 on 1 procs for 800 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 = -515.170682701 -515.173656729 -515.173656729 Force two-norm initial, final = 0.823286 5.09845e-11 Force max component initial, final = 0.775097 3.012e-11 Final line search alpha, max atom move = 1 3.012e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70805 | 0.70805 | 0.70805 | 0.0 | 84.79 Neigh | 0.031562 | 0.031562 | 0.031562 | 0.0 | 3.78 Comm | 0.023716 | 0.023716 | 0.023716 | 0.0 | 2.84 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.10 Other | | 0.07079 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1088344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088344 -515.12364 -515.12364 244.40412 -41.749969 1.9603153 773.00202 -515.12364 0 1088400 -515.12547 -515.12547 -40.377603 -38.749272 19.864482 -102.24802 -515.12547 0 1088500 -515.12551 -515.12551 -3.4691156 -0.37286585 -5.9629817 -4.0714992 -515.12551 0 1088600 -515.12551 -515.12551 -1.0994113 -1.3769168 -2.3842078 0.46289049 -515.12551 0 1088700 -515.12551 -515.12551 0.73624864 0.62978001 1.0814112 0.49755473 -515.12551 0 1088800 -515.12551 -515.12551 0.15234312 0.23843421 0.15676773 0.061827403 -515.12551 0 1088821 -515.12551 -515.12551 -0.010020973 -0.045457691 0.0018833185 0.013511453 -515.12551 0 Loop time of 0.490284 on 1 procs for 477 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 = -515.123636681 -515.125509503 -515.125509503 Force two-norm initial, final = 0.646989 5.58198e-05 Force max component initial, final = 0.612641 3.60352e-05 Final line search alpha, max atom move = 1 3.60352e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41524 | 0.41524 | 0.41524 | 0.0 | 84.69 Neigh | 0.021248 | 0.021248 | 0.021248 | 0.0 | 4.33 Comm | 0.013719 | 0.013719 | 0.013719 | 0.0 | 2.80 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.09 Other | | 0.03954 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1088821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088821 -515.09177 -515.09177 203.90828 47.876887 0.14551588 563.70245 -515.09177 0 1088900 -515.09276 -515.09276 17.052856 11.610602 32.071182 7.4767827 -515.09276 0 1089000 -515.09278 -515.09278 -1.3529956 -1.0700813 -2.1006858 -0.88821965 -515.09278 0 1089100 -515.09278 -515.09278 0.15983262 -0.062770055 -0.24626498 0.7885329 -515.09278 0 1089200 -515.09278 -515.09278 0.078031625 0.096965937 -0.16586817 0.30299711 -515.09278 0 1089300 -515.09278 -515.09278 -1.4169784e-05 8.9952381e-05 0.00021303256 -0.00034549429 -515.09278 0 1089400 -515.09278 -515.09278 -7.1819279e-07 -5.2114155e-06 6.876152e-08 2.9880756e-06 -515.09278 0 1089500 -515.09278 -515.09278 -1.7143872e-07 4.8066856e-07 7.711588e-08 -1.0721006e-06 -515.09278 0 1089597 -515.09278 -515.09278 3.3474658e-09 -8.8244507e-10 5.0100373e-09 5.9148053e-09 -515.09278 0 Loop time of 0.792338 on 1 procs for 776 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 = -515.091769272 -515.092775864 -515.092775864 Force two-norm initial, final = 0.472561 1.35815e-11 Force max component initial, final = 0.446851 4.68872e-12 Final line search alpha, max atom move = 1 4.68872e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66768 | 0.66768 | 0.66768 | 0.0 | 84.27 Neigh | 0.036089 | 0.036089 | 0.036089 | 0.0 | 4.55 Comm | 0.022435 | 0.022435 | 0.022435 | 0.0 | 2.83 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.09 Other | | 0.06525 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1089597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089597 -515.07471 -515.07471 95.580562 -14.252773 -4.7271334 305.72159 -515.07471 0 1089600 -515.07479 -515.07479 172.01433 18.034742 11.095519 486.91274 -515.07479 0 1089700 -515.07501 -515.07501 -2.9779613 -5.865346 12.826979 -15.895517 -515.07501 0 1089800 -515.07501 -515.07501 -0.0054453333 0.015970221 -0.02248785 -0.0098183709 -515.07501 0 1089900 -515.07501 -515.07501 -0.00087215405 -7.6551848e-05 -0.0022076559 -0.00033225441 -515.07501 0 1090000 -515.07501 -515.07501 -7.4942739e-07 1.3416082e-06 -2.6002192e-06 -9.8967117e-07 -515.07501 0 1090034 -515.07501 -515.07501 8.8156741e-08 5.3308508e-08 1.2237328e-07 8.8788436e-08 -515.07501 0 Loop time of 0.454866 on 1 procs for 437 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.074711606 -515.075013874 -515.075013874 Force two-norm initial, final = 0.255979 8.24962e-10 Force max component initial, final = 0.242388 1.86667e-10 Final line search alpha, max atom move = 1 1.86667e-10 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38916 | 0.38916 | 0.38916 | 0.0 | 85.55 Neigh | 0.014745 | 0.014745 | 0.014745 | 0.0 | 3.24 Comm | 0.012546 | 0.012546 | 0.012546 | 0.0 | 2.76 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.09 Other | | 0.03789 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1090034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090034 -515.06997 -515.06997 17.854273 -10.794666 -9.489221 73.846708 -515.06997 0 1090100 -515.06999 -515.06999 4.2506708 8.6484993 2.8208017 1.2827116 -515.06999 0 1090200 -515.06999 -515.06999 0.22949992 0.2697965 0.3058872 0.11281606 -515.06999 0 1090284 -515.06999 -515.06999 0.072395809 0.0094078562 0.096629381 0.11115019 -515.06999 0 Loop time of 0.26666 on 1 procs for 250 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.06997299 -515.069992296 -515.069992296 Force two-norm initial, final = 0.0631734 0.000165138 Force max component initial, final = 0.0585534 8.81309e-05 Final line search alpha, max atom move = 1 8.81309e-05 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23194 | 0.23194 | 0.23194 | 0.0 | 86.98 Neigh | 0.0033586 | 0.0033586 | 0.0033586 | 0.0 | 1.26 Comm | 0.0074008 | 0.0074008 | 0.0074008 | 0.0 | 2.78 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.02 Modify | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.11 Other | | 0.02364 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090284 -515.07758 -515.07758 -37.343343 39.818389 -13.269657 -138.57876 -515.07758 0 1090300 -515.07763 -515.07763 18.534929 0.50058725 2.0016445 53.102555 -515.07763 0 1090400 -515.07764 -515.07764 -0.02361191 0.16344501 -0.093830941 -0.1404498 -515.07764 0 1090500 -515.07764 -515.07764 0.11754646 0.49865342 0.25890494 -0.40491898 -515.07764 0 1090600 -515.07764 -515.07764 0.027155314 0.014282432 0.04123374 0.025949772 -515.07764 0 1090700 -515.07764 -515.07764 -0.00032691718 -0.0010459206 -0.001212667 0.0012778361 -515.07764 0 1090800 -515.07764 -515.07764 4.4783413e-08 2.5903909e-08 6.8865775e-08 3.9580554e-08 -515.07764 0 1090837 -515.07764 -515.07764 -9.6027179e-08 -1.3683962e-07 -1.0242242e-07 -4.8819497e-08 -515.07764 0 Loop time of 0.543273 on 1 procs for 553 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 = -515.077582401 -515.077642078 -515.077642078 Force two-norm initial, final = 0.12005 1.42782e-10 Force max component initial, final = 0.109882 1.08497e-10 Final line search alpha, max atom move = 1 1.08497e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47453 | 0.47453 | 0.47453 | 0.0 | 87.35 Neigh | 0.0067284 | 0.0067284 | 0.0067284 | 0.0 | 1.24 Comm | 0.014774 | 0.014774 | 0.014774 | 0.0 | 2.72 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.10 Other | | 0.04658 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090837 -515.09793 -515.09793 -128.99223 2.6254776 -17.90663 -371.69552 -515.09793 0 1090900 -515.09837 -515.09837 0.4933184 -0.36684049 2.9811093 -1.1343136 -515.09837 0 1091000 -515.09838 -515.09838 -1.6089218 0.67796357 -3.1122558 -2.3924733 -515.09838 0 1091100 -515.09838 -515.09838 -1.4876254 -1.4689207 -2.9533795 -0.040576091 -515.09838 0 1091200 -515.09838 -515.09838 1.2594933 -1.4910901 0.045133334 5.2244366 -515.09838 0 1091300 -515.09838 -515.09838 0.094949942 0.1544961 0.017800039 0.11255369 -515.09838 0 1091370 -515.09838 -515.09838 -0.001405579 0.0031277142 -0.0010070065 -0.0063374446 -515.09838 0 Loop time of 0.551166 on 1 procs for 533 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.097926982 -515.098378078 -515.098378078 Force two-norm initial, final = 0.310329 5.67356e-06 Force max component initial, final = 0.294714 5.02492e-06 Final line search alpha, max atom move = 1 5.02492e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47333 | 0.47333 | 0.47333 | 0.0 | 85.88 Neigh | 0.016993 | 0.016993 | 0.016993 | 0.0 | 3.08 Comm | 0.014956 | 0.014956 | 0.014956 | 0.0 | 2.71 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.10 Other | | 0.04526 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1091370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091370 -515.13344 -515.13344 -209.44138 -15.09919 -20.396632 -592.82833 -515.13344 0 1091400 -515.13455 -515.13455 12.44299 15.724602 7.8439208 13.760447 -515.13455 0 1091500 -515.13461 -515.13461 1.2943845 1.3288153 1.198816 1.3555221 -515.13461 0 1091600 -515.13461 -515.13461 -0.24506804 -0.31103248 -0.17772981 -0.24644183 -515.13461 0 1091700 -515.13461 -515.13461 -0.15053896 -0.28229837 -0.10406867 -0.06524985 -515.13461 0 1091800 -515.13461 -515.13461 -0.0016367184 -0.0017920095 -0.0014104606 -0.0017076852 -515.13461 0 1091900 -515.13461 -515.13461 -8.170031e-06 -2.3541364e-06 4.9748705e-06 -2.7130827e-05 -515.13461 0 1091971 -515.13461 -515.13461 5.0045812e-06 1.2510249e-05 -8.9950722e-07 3.4030023e-06 -515.13461 0 Loop time of 0.598763 on 1 procs for 601 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.133438727 -515.13461404 -515.13461404 Force two-norm initial, final = 0.495295 1.03668e-08 Force max component initial, final = 0.469996 9.91644e-09 Final line search alpha, max atom move = 1 9.91644e-09 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50527 | 0.50527 | 0.50527 | 0.0 | 84.39 Neigh | 0.025144 | 0.025144 | 0.025144 | 0.0 | 4.20 Comm | 0.017387 | 0.017387 | 0.017387 | 0.0 | 2.90 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.10 Other | | 0.05027 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 51 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 : 1091971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091971 -515.18417 -515.18417 -241.24086 68.028719 -20.204325 -771.54697 -515.18417 0 1092000 -515.186 -515.186 -101.41783 -234.22153 -28.493228 -41.538725 -515.186 0 1092100 -515.18621 -515.18621 10.42377 -5.1227322 12.586128 23.807915 -515.18621 0 1092200 -515.18621 -515.18621 0.018543371 -0.40848756 -0.006477523 0.47059519 -515.18621 0 1092300 -515.18621 -515.18621 -0.13306259 -0.30742304 -0.0028168308 -0.088947891 -515.18621 0 1092400 -515.18621 -515.18621 -0.0028477192 -0.0048885221 -0.013800414 0.010145779 -515.18621 0 1092500 -515.18621 -515.18621 -0.0003443713 -0.00021960235 -0.00035015114 -0.00046336041 -515.18621 0 1092600 -515.18621 -515.18621 -4.0463971e-06 -1.2189924e-06 -1.8803022e-06 -9.0398965e-06 -515.18621 0 1092647 -515.18621 -515.18621 9.8124755e-07 1.1231285e-06 9.4258581e-07 8.7802837e-07 -515.18621 0 Loop time of 0.984328 on 1 procs for 676 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.184165968 -515.186208842 -515.186208842 Force two-norm initial, final = 0.647195 2.01277e-09 Force max component initial, final = 0.611576 8.90042e-10 Final line search alpha, max atom move = 1 8.90042e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81446 | 0.81446 | 0.81446 | 0.0 | 82.74 Neigh | 0.0296 | 0.0296 | 0.0296 | 0.0 | 3.01 Comm | 0.042491 | 0.042491 | 0.042491 | 0.0 | 4.32 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.08 Other | | 0.09688 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1092647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092647 -515.24924 -515.24924 -271.17199 139.30341 -18.30062 -934.51876 -515.24924 0 1092700 -515.25224 -515.25224 6.0570202 8.5612438 6.7743903 2.8354264 -515.25224 0 1092800 -515.25232 -515.25232 0.48295501 0.069229695 0.79866467 0.58097068 -515.25232 0 1092900 -515.25232 -515.25232 -0.011259004 -0.022835114 -0.027244088 0.01630219 -515.25232 0 1092943 -515.25232 -515.25232 0.016801508 0.021261758 0.014144857 0.014997908 -515.25232 0 Loop time of 0.334172 on 1 procs for 296 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 = -515.249241494 -515.252321444 -515.252321444 Force two-norm initial, final = 0.789608 3.57556e-05 Force max component initial, final = 0.740599 1.68445e-05 Final line search alpha, max atom move = 1 1.68445e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26736 | 0.26736 | 0.26736 | 0.0 | 80.01 Neigh | 0.029178 | 0.029178 | 0.029178 | 0.0 | 8.73 Comm | 0.010248 | 0.010248 | 0.010248 | 0.0 | 3.07 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.10 Other | | 0.027 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1092943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092943 -515.32744 -515.32744 -295.03928 200.12738 -13.19801 -1072.0472 -515.32744 0 1093000 -515.33144 -515.33144 10.868075 23.246945 -67.983104 77.340384 -515.33144 0 1093100 -515.33162 -515.33162 -1.1163182 -2.7388719 -1.4534989 0.84341627 -515.33162 0 1093200 -515.33162 -515.33162 -1.4179533 0.91043282 -2.9205969 -2.2436958 -515.33162 0 1093300 -515.33162 -515.33162 0.25177468 -1.3035305 1.5951149 0.46373968 -515.33162 0 1093400 -515.33162 -515.33162 -0.011872299 -0.0048406684 -0.011918891 -0.018857338 -515.33162 0 1093500 -515.33162 -515.33162 -3.0944822e-05 8.2550381e-06 -2.2904521e-05 -7.8184983e-05 -515.33162 0 1093600 -515.33162 -515.33162 -6.2773291e-10 1.6327235e-08 -2.0988815e-08 2.7783808e-09 -515.33162 0 1093622 -515.33162 -515.33162 3.3893172e-09 6.7842217e-09 -3.4181581e-09 6.8018881e-09 -515.33162 0 Loop time of 0.946437 on 1 procs for 679 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.327443424 -515.331622404 -515.331622404 Force two-norm initial, final = 0.911777 1.1396e-11 Force max component initial, final = 0.849379 5.3896e-12 Final line search alpha, max atom move = 1 5.3896e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78009 | 0.78009 | 0.78009 | 0.0 | 82.42 Neigh | 0.058323 | 0.058323 | 0.058323 | 0.0 | 6.16 Comm | 0.03192 | 0.03192 | 0.03192 | 0.0 | 3.37 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.08 Other | | 0.07521 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1093622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093622 -515.41708 -515.41708 -384.02007 136.28195 -67.065286 -1221.2769 -515.41708 0 1093700 -515.42253 -515.42253 -30.773445 30.537943 -35.944803 -86.913473 -515.42253 0 1093800 -515.42263 -515.42263 -4.7880044 -2.3968739 -5.941889 -6.0252503 -515.42263 0 1093900 -515.42263 -515.42263 2.8489769 3.9250546 3.531071 1.0908051 -515.42263 0 1094000 -515.42263 -515.42263 1.2711735 1.385516 0.45633019 1.9716744 -515.42263 0 1094100 -515.42263 -515.42263 0.0011270152 -0.0042584258 -0.0064343299 0.014073801 -515.42263 0 1094200 -515.42263 -515.42263 -0.00081661161 -0.00052263838 -1.1723527e-05 -0.0019154729 -515.42263 0 1094300 -515.42263 -515.42263 8.9102535e-07 -1.1491569e-07 1.5706464e-06 1.2173453e-06 -515.42263 0 1094359 -515.42263 -515.42263 -3.07534e-07 -4.2242066e-07 -1.9224252e-07 -3.0793881e-07 -515.42263 0 Loop time of 0.854131 on 1 procs for 737 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.417080274 -515.422632663 -515.422632663 Force two-norm initial, final = 1.03092 5.0384e-10 Force max component initial, final = 0.967348 3.34445e-10 Final line search alpha, max atom move = 1 3.34445e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69184 | 0.69184 | 0.69184 | 0.0 | 81.00 Neigh | 0.05748 | 0.05748 | 0.05748 | 0.0 | 6.73 Comm | 0.03171 | 0.03171 | 0.03171 | 0.0 | 3.71 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.08 Other | | 0.07224 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1094359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094359 -515.51662 -515.51662 -453.30643 101.09434 -108.70516 -1352.3085 -515.51662 0 1094400 -515.52288 -515.52288 -68.842049 -116.34418 -44.399088 -45.78288 -515.52288 0 1094500 -515.5232 -515.5232 -33.593281 -49.443944 -1.8460953 -49.489803 -515.5232 0 1094600 -515.52321 -515.52321 0.95316321 2.1159962 -1.2398738 1.9833672 -515.52321 0 1094700 -515.52321 -515.52321 0.38580056 0.40167041 0.48382741 0.27190386 -515.52321 0 1094800 -515.52321 -515.52321 0.38928916 0.98868006 -0.10852023 0.28770767 -515.52321 0 1094900 -515.52321 -515.52321 0.015251443 0.033367287 0.028343683 -0.01595664 -515.52321 0 1094994 -515.52321 -515.52321 0.014156558 0.029762094 0.011695628 0.0010119508 -515.52321 0 Loop time of 0.644273 on 1 procs for 635 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 = -515.516617665 -515.523209712 -515.523209712 Force two-norm initial, final = 1.13811 2.56441e-05 Force max component initial, final = 1.07078 2.35544e-05 Final line search alpha, max atom move = 1 2.35544e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51489 | 0.51489 | 0.51489 | 0.0 | 79.92 Neigh | 0.047567 | 0.047567 | 0.047567 | 0.0 | 7.38 Comm | 0.030566 | 0.030566 | 0.030566 | 0.0 | 4.74 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.10 Other | | 0.05049 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 110 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094994 -515.62154 -515.62154 -548.67661 61.863684 -93.390228 -1614.5033 -515.62154 0 1095000 -515.62684 -515.62684 47.492866 6.0903019 35.497479 100.89082 -515.62684 0 1095100 -515.62955 -515.62955 -41.856291 -78.83863 -51.756252 5.0260104 -515.62955 0 1095200 -515.62964 -515.62964 -7.4511484 -7.0020634 10.952961 -26.304343 -515.62964 0 1095300 -515.62964 -515.62964 0.042436671 -0.15869377 0.56769434 -0.28169055 -515.62964 0 1095400 -515.62965 -515.62965 -0.01012965 -0.038693255 -0.043638269 0.051942572 -515.62965 0 1095404 -515.62965 -515.62965 -0.097332186 -0.10262458 -0.16261814 -0.026753838 -515.62965 0 Loop time of 0.458368 on 1 procs for 410 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 = -515.621540502 -515.629645011 -515.629645011 Force two-norm initial, final = 1.33857 0.000161991 Force max component initial, final = 1.2779 0.000128664 Final line search alpha, max atom move = 1 0.000128664 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34287 | 0.34287 | 0.34287 | 0.0 | 74.80 Neigh | 0.064391 | 0.064391 | 0.064391 | 0.0 | 14.05 Comm | 0.015486 | 0.015486 | 0.015486 | 0.0 | 3.38 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.09 Other | | 0.03511 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 138 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 : 1095404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095404 -515.72642 -515.72642 -519.65934 56.758844 -65.489568 -1550.2473 -515.72642 0 1095500 -515.73363 -515.73363 5.7350144 -16.911899 27.737929 6.3790137 -515.73363 0 1095600 -515.7337 -515.7337 -1.0248855 -2.0482695 1.5251794 -2.5515662 -515.7337 0 1095700 -515.73371 -515.73371 -0.054453036 -1.3249041 1.1963414 -0.03479647 -515.73371 0 1095800 -515.73371 -515.73371 0.11293506 0.0014646521 0.22750546 0.10983506 -515.73371 0 1095900 -515.73371 -515.73371 0.00021318203 -0.0010110004 0.0019344769 -0.0002839304 -515.73371 0 1095937 -515.73371 -515.73371 -0.00010667353 7.6581012e-05 0.00025536433 -0.00065196594 -515.73371 0 Loop time of 0.556696 on 1 procs for 533 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 = -515.726424445 -515.733706081 -515.733706081 Force two-norm initial, final = 1.28335 2.1979e-06 Force max component initial, final = 1.22653 5.15897e-07 Final line search alpha, max atom move = 1 5.15897e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44927 | 0.44927 | 0.44927 | 0.0 | 80.70 Neigh | 0.044646 | 0.044646 | 0.044646 | 0.0 | 8.02 Comm | 0.017198 | 0.017198 | 0.017198 | 0.0 | 3.09 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.10 Other | | 0.04494 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1095937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095937 -515.81819 -515.81819 -427.5144 35.003152 -23.429271 -1294.1171 -515.81819 0 1096000 -515.82315 -515.82315 -22.572434 16.875261 -47.009841 -37.582721 -515.82315 0 1096100 -515.82326 -515.82326 2.3374839 5.1824618 -4.6099762 6.4399661 -515.82326 0 1096200 -515.82326 -515.82326 0.24795926 0.5312662 -0.60610435 0.81871592 -515.82326 0 1096300 -515.82326 -515.82326 -0.018510158 0.025564009 -0.0084000409 -0.072694442 -515.82326 0 1096400 -515.82326 -515.82326 -0.035378114 -0.07077204 -0.0077722613 -0.02759004 -515.82326 0 1096500 -515.82326 -515.82326 -0.0001453024 -0.00028150047 -0.00062498707 0.00047058036 -515.82326 0 1096542 -515.82326 -515.82326 -7.521641e-05 -7.9316517e-05 -4.0721597e-05 -0.00010561112 -515.82326 0 Loop time of 0.619448 on 1 procs for 605 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 = -515.818192322 -515.82326383 -515.82326383 Force two-norm initial, final = 1.07157 1.10229e-07 Force max component initial, final = 1.0235 8.35376e-08 Final line search alpha, max atom move = 1 8.35376e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50756 | 0.50756 | 0.50756 | 0.0 | 81.94 Neigh | 0.04059 | 0.04059 | 0.04059 | 0.0 | 6.55 Comm | 0.018758 | 0.018758 | 0.018758 | 0.0 | 3.03 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.10 Other | | 0.05184 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096542 -515.88357 -515.88357 -297.59976 -18.889441 31.672559 -905.5824 -515.88357 0 1096600 -515.88593 -515.88593 -12.929427 -23.226516 3.5538508 -19.115617 -515.88593 0 1096700 -515.886 -515.886 0.45361947 4.106915 -0.64291766 -2.1031389 -515.886 0 1096800 -515.886 -515.886 -0.029496915 0.32270705 0.59066366 -1.0018615 -515.886 0 1096900 -515.886 -515.886 -0.04555635 -0.059995915 -0.025716088 -0.050957048 -515.886 0 1096944 -515.886 -515.886 -0.0020803403 -0.0028469602 -0.0029039017 -0.00049015893 -515.886 0 Loop time of 0.422209 on 1 procs for 402 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 = -515.883565318 -515.885998579 -515.885998579 Force two-norm initial, final = 0.750122 3.50842e-06 Force max component initial, final = 0.716 2.29548e-06 Final line search alpha, max atom move = 1 2.29548e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33591 | 0.33591 | 0.33591 | 0.0 | 79.56 Neigh | 0.038368 | 0.038368 | 0.038368 | 0.0 | 9.09 Comm | 0.013333 | 0.013333 | 0.013333 | 0.0 | 3.16 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.02 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.09 Other | | 0.03413 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1096944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096944 -515.91211 -515.91211 -135.83439 -93.656874 95.989135 -409.83544 -515.91211 0 1097000 -515.91255 -515.91255 15.523103 -13.154207 42.52565 17.197866 -515.91255 0 1097100 -515.91257 -515.91257 0.84010479 -0.21243457 0.62709405 2.1056549 -515.91257 0 1097200 -515.91257 -515.91257 -0.60587905 -0.67029801 -0.6957248 -0.45161434 -515.91257 0 1097300 -515.91257 -515.91257 -0.0098053103 0.17647221 0.18220093 -0.38808907 -515.91257 0 1097400 -515.91257 -515.91257 7.1062467e-06 3.4851685e-06 0.00023308377 -0.0002152502 -515.91257 0 1097500 -515.91257 -515.91257 4.9340611e-07 6.4599709e-07 1.3634818e-06 -5.2926055e-07 -515.91257 0 1097600 -515.91257 -515.91257 -5.7432312e-09 2.7185959e-08 -2.5089356e-08 -1.9326297e-08 -515.91257 0 1097650 -515.91257 -515.91257 -5.3069811e-10 -2.9335682e-09 -3.0338127e-10 1.6448551e-09 -515.91257 0 Loop time of 0.7135 on 1 procs for 706 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 = -515.912109735 -515.912572269 -515.912572269 Force two-norm initial, final = 0.35423 5.44582e-12 Force max component initial, final = 0.323973 2.31879e-12 Final line search alpha, max atom move = 1 2.31879e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59546 | 0.59546 | 0.59546 | 0.0 | 83.46 Neigh | 0.03765 | 0.03765 | 0.03765 | 0.0 | 5.28 Comm | 0.021019 | 0.021019 | 0.021019 | 0.0 | 2.95 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.10 Other | | 0.05852 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1097650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097650 -515.89991 -515.89991 21.360515 -194.10461 138.94315 119.24301 -515.89991 0 1097700 -515.89998 -515.89998 1.4553375 0.42818983 4.6134886 -0.67566578 -515.89998 0 1097800 -515.89998 -515.89998 -0.054377173 -0.28679242 -0.24079149 0.36445239 -515.89998 0 1097900 -515.89998 -515.89998 0.051309421 0.29364923 -0.13183744 -0.0078835283 -515.89998 0 1098000 -515.89998 -515.89998 0.0038985268 -0.083126159 0.047851057 0.046970682 -515.89998 0 1098100 -515.89998 -515.89998 2.0272767e-06 6.8677773e-06 -2.472663e-06 1.6867158e-06 -515.89998 0 1098200 -515.89998 -515.89998 1.3818978e-08 6.5888229e-09 2.4113423e-09 3.2456768e-08 -515.89998 0 1098245 -515.89998 -515.89998 -1.0676233e-07 -1.0051655e-07 -7.6336781e-08 -1.4343366e-07 -515.89998 0 Loop time of 0.560949 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.899908663 -515.899983703 -515.899983703 Force two-norm initial, final = 0.214751 1.51789e-10 Force max component initial, final = 0.153426 1.13371e-10 Final line search alpha, max atom move = 1 1.13371e-10 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49236 | 0.49236 | 0.49236 | 0.0 | 87.77 Neigh | 0.0045059 | 0.0045059 | 0.0045059 | 0.0 | 0.80 Comm | 0.01528 | 0.01528 | 0.01528 | 0.0 | 2.72 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.10 Other | | 0.04814 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1098245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098245 -515.85236 -515.85236 147.48838 -299.37617 146.04277 595.79855 -515.85236 0 1098300 -515.85349 -515.85349 -2.8917873 -33.359096 -11.990108 36.673842 -515.85349 0 1098400 -515.85351 -515.85351 0.38147544 -0.22141797 1.0888486 0.27699571 -515.85351 0 1098500 -515.85351 -515.85351 0.0085003256 -0.034940667 0.040290843 0.020150801 -515.85351 0 1098600 -515.85351 -515.85351 0.001017629 0.00094892899 0.0011699601 0.00093399788 -515.85351 0 1098700 -515.85351 -515.85351 -5.5725141e-06 -2.2157123e-05 4.6307198e-06 8.0886135e-07 -515.85351 0 1098800 -515.85351 -515.85351 9.9300779e-08 1.1444926e-07 1.5113128e-08 1.6833995e-07 -515.85351 0 1098843 -515.85351 -515.85351 -6.4979219e-10 -6.1041124e-09 2.3280095e-09 1.8267264e-09 -515.85351 0 Loop time of 0.638968 on 1 procs for 598 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.852358767 -515.853512377 -515.853512377 Force two-norm initial, final = 0.56371 6.54313e-12 Force max component initial, final = 0.470944 4.82627e-12 Final line search alpha, max atom move = 1 4.82627e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54244 | 0.54244 | 0.54244 | 0.0 | 84.89 Neigh | 0.018121 | 0.018121 | 0.018121 | 0.0 | 2.84 Comm | 0.016501 | 0.016501 | 0.016501 | 0.0 | 2.58 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.012835 | 0.012835 | 0.012835 | 0.0 | 2.01 Other | | 0.04896 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1098843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098843 -515.77988 -515.77988 287.70671 -315.20967 189.39756 988.93226 -515.77988 0 1098900 -515.78276 -515.78276 -13.643325 80.244933 -120.12315 -1.0517557 -515.78276 0 1099000 -515.78282 -515.78282 -0.59487373 -0.070472707 -0.62234091 -1.0918076 -515.78282 0 1099100 -515.78283 -515.78283 -0.18754224 -0.18474915 -0.18556774 -0.19230983 -515.78283 0 1099200 -515.78283 -515.78283 8.1742393e-05 -0.0015526745 0.001004738 0.00079316371 -515.78283 0 1099300 -515.78283 -515.78283 1.2256889e-06 5.2750718e-06 2.3251112e-05 -2.4849118e-05 -515.78283 0 1099400 -515.78283 -515.78283 1.0309664e-08 -2.2206823e-08 9.7404793e-08 -4.4268979e-08 -515.78283 0 1099459 -515.78283 -515.78283 -6.0734301e-10 -2.9981518e-10 -2.1008915e-10 -1.3121247e-09 -515.78283 0 Loop time of 0.615759 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 = -515.779878799 -515.782825201 -515.782825201 Force two-norm initial, final = 0.874548 2.88817e-12 Force max component initial, final = 0.781769 1.03713e-12 Final line search alpha, max atom move = 1 1.03713e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51977 | 0.51977 | 0.51977 | 0.0 | 84.41 Neigh | 0.025845 | 0.025845 | 0.025845 | 0.0 | 4.20 Comm | 0.018103 | 0.018103 | 0.018103 | 0.0 | 2.94 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.10 Other | | 0.05132 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1099459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099459 -515.69483 -515.69483 379.27581 -296.79471 201.74559 1232.8765 -515.69483 0 1099500 -515.69902 -515.69902 16.984398 16.684268 13.541931 20.726996 -515.69902 0 1099600 -515.69922 -515.69922 0.91585722 -0.42666279 1.6095235 1.564711 -515.69922 0 1099700 -515.69922 -515.69922 0.75428223 -3.1717459 10.379443 -4.9448499 -515.69922 0 1099800 -515.69922 -515.69922 -1.1968904 -1.1098232 -1.0388171 -1.4420309 -515.69922 0 1099900 -515.69923 -515.69923 0.24584007 0.12982019 0.42562342 0.18207661 -515.69923 0 1100000 -515.69923 -515.69923 -0.11975979 -0.066198099 -0.057143721 -0.23593755 -515.69923 0 1100100 -515.69923 -515.69923 -0.0010793622 -0.0063855752 0.0017197286 0.00142776 -515.69923 0 1100147 -515.69923 -515.69923 -0.00079146008 -0.001280179 0.00069097028 -0.0017851716 -515.69923 0 Loop time of 0.69494 on 1 procs for 688 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 = -515.694825372 -515.699225035 -515.699225035 Force two-norm initial, final = 1.06497 3.94037e-06 Force max component initial, final = 0.974793 1.4113e-06 Final line search alpha, max atom move = 1 1.4113e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58067 | 0.58067 | 0.58067 | 0.0 | 83.56 Neigh | 0.037852 | 0.037852 | 0.037852 | 0.0 | 5.45 Comm | 0.019302 | 0.019302 | 0.019302 | 0.0 | 2.78 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.11 Other | | 0.05625 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 59 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 : 1100147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100147 -515.76074 -515.76074 -368.06064 -82.701255 -37.510556 -983.97011 -515.76074 0 1100200 -515.76355 -515.76355 -0.83948458 -1.7339247 6.9695108 -7.7540398 -515.76355 0 1100300 -515.76364 -515.76364 -1.5122996 -0.89689938 0.098694773 -3.7386941 -515.76364 0 1100400 -515.76364 -515.76364 0.94086378 1.0093446 1.2648359 0.54841074 -515.76364 0 1100500 -515.76364 -515.76364 -0.0088967928 0.084141039 -0.12343607 0.012604657 -515.76364 0 1100600 -515.76364 -515.76364 -2.0402643e-08 8.1033397e-06 -1.1171736e-05 3.0071887e-06 -515.76364 0 1100695 -515.76364 -515.76364 2.3880997e-08 4.8521474e-08 -3.3187944e-08 5.6309461e-08 -515.76364 0 Loop time of 0.553552 on 1 procs for 548 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.760737739 -515.763638568 -515.763638568 Force two-norm initial, final = 0.818842 6.91431e-11 Force max component initial, final = 0.778186 4.45354e-11 Final line search alpha, max atom move = 1 4.45354e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46608 | 0.46608 | 0.46608 | 0.0 | 84.20 Neigh | 0.024293 | 0.024293 | 0.024293 | 0.0 | 4.39 Comm | 0.015889 | 0.015889 | 0.015889 | 0.0 | 2.87 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.10 Other | | 0.04663 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100695 -515.67743 -515.67743 398.0248 -275.73987 229.74174 1240.0725 -515.67743 0 1100700 -515.68034 -515.68034 -569.72304 -546.57857 -557.98229 -604.60827 -515.68034 0 1100800 -515.68177 -515.68177 -4.6984876 9.2534805 -0.69565486 -22.653289 -515.68177 0 1100900 -515.68179 -515.68179 0.068392538 0.033896631 0.13363594 0.037645044 -515.68179 0 1101000 -515.68179 -515.68179 -0.28735144 -0.50527351 0.017884584 -0.37466538 -515.68179 0 1101100 -515.68179 -515.68179 -0.0055644305 -0.004775012 -0.0065013437 -0.0054169358 -515.68179 0 1101169 -515.68179 -515.68179 -0.00085053824 -0.00056046614 -0.0011053464 -0.00088580214 -515.68179 0 Loop time of 0.493967 on 1 procs for 474 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 = -515.677431055 -515.681794711 -515.681794711 Force two-norm initial, final = 1.06963 1.20664e-06 Force max component initial, final = 0.980481 8.74135e-07 Final line search alpha, max atom move = 1 8.74135e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4056 | 0.4056 | 0.4056 | 0.0 | 82.11 Neigh | 0.032601 | 0.032601 | 0.032601 | 0.0 | 6.60 Comm | 0.014692 | 0.014692 | 0.014692 | 0.0 | 2.97 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.11 Other | | 0.04042 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 73 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101169 -515.59892 -515.59892 428.63552 -191.72761 218.66715 1258.967 -515.59892 0 1101200 -515.60291 -515.60291 109.0117 34.936644 157.02003 135.07841 -515.60291 0 1101300 -515.6033 -515.6033 5.629953 18.861298 5.4948339 -7.4662731 -515.6033 0 1101400 -515.60331 -515.60331 -0.11874343 -0.2663531 -0.073129249 -0.016747934 -515.60331 0 1101500 -515.60331 -515.60331 0.012741562 -0.03171698 0.059684905 0.010256762 -515.60331 0 1101600 -515.60331 -515.60331 0.0054733191 0.0091447903 0.001636439 0.0056387281 -515.60331 0 1101602 -515.60331 -515.60331 -1.347965e-05 -0.00010824019 6.8557839e-05 -7.5660135e-07 -515.60331 0 Loop time of 0.465718 on 1 procs for 433 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.598922738 -515.603310346 -515.603310346 Force two-norm initial, final = 1.07027 1.16828e-06 Force max component initial, final = 0.995683 2.78602e-07 Final line search alpha, max atom move = 1 2.78602e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39234 | 0.39234 | 0.39234 | 0.0 | 84.24 Neigh | 0.02492 | 0.02492 | 0.02492 | 0.0 | 5.35 Comm | 0.012713 | 0.012713 | 0.012713 | 0.0 | 2.73 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.08 Other | | 0.03526 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1101602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101602 -515.53122 -515.53122 429.95563 -90.449035 197.51816 1182.7977 -515.53122 0 1101700 -515.53498 -515.53498 13.540566 25.32107 4.7950895 10.505538 -515.53498 0 1101800 -515.535 -515.535 -1.242747 -1.797774 -0.95089043 -0.97957666 -515.535 0 1101900 -515.535 -515.535 0.017594545 -0.13103881 0.13964134 0.044181104 -515.535 0 1102000 -515.535 -515.535 0.058217883 0.045689146 0.067407796 0.061556707 -515.535 0 1102023 -515.535 -515.535 -4.2163412e-05 -8.445287e-05 -2.7417416e-05 -1.4619949e-05 -515.535 0 Loop time of 0.431066 on 1 procs for 421 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.531217465 -515.534996599 -515.534996599 Force two-norm initial, final = 0.995038 5.55711e-07 Force max component initial, final = 0.935715 1.24511e-07 Final line search alpha, max atom move = 1 1.24511e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35446 | 0.35446 | 0.35446 | 0.0 | 82.23 Neigh | 0.02784 | 0.02784 | 0.02784 | 0.0 | 6.46 Comm | 0.012967 | 0.012967 | 0.012967 | 0.0 | 3.01 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.10 Other | | 0.0353 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102023 -515.47664 -515.47664 334.91083 -135.40528 142.54094 997.59682 -515.47664 0 1102100 -515.47923 -515.47923 9.2072387 7.2815515 1.2001704 19.139994 -515.47923 0 1102200 -515.47926 -515.47926 3.1967254 7.8368244 -0.33188633 2.085238 -515.47926 0 1102300 -515.47927 -515.47927 1.366074 3.3769879 3.925338 -3.204104 -515.47927 0 1102400 -515.47927 -515.47927 0.32444961 0.38527494 0.17978014 0.40829374 -515.47927 0 1102500 -515.47927 -515.47927 -0.0024002536 -0.0034542689 -0.002687302 -0.0010591901 -515.47927 0 1102600 -515.47927 -515.47927 3.5405093e-05 3.1127082e-05 3.8302786e-05 3.6785412e-05 -515.47927 0 1102700 -515.47927 -515.47927 -5.9507891e-09 -7.8982808e-09 -4.895473e-09 -5.0586134e-09 -515.47927 0 1102753 -515.47927 -515.47927 -2.7142768e-08 -2.3898e-08 7.6463773e-09 -6.5176682e-08 -515.47927 0 Loop time of 0.789314 on 1 procs for 730 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 = -515.476642965 -515.479266865 -515.479266865 Force two-norm initial, final = 0.838923 5.76137e-11 Force max component initial, final = 0.789432 5.15736e-11 Final line search alpha, max atom move = 1 5.15736e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66642 | 0.66642 | 0.66642 | 0.0 | 84.43 Neigh | 0.0365 | 0.0365 | 0.0365 | 0.0 | 4.62 Comm | 0.022033 | 0.022033 | 0.022033 | 0.0 | 2.79 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.09 Other | | 0.06351 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1102753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102753 -515.43593 -515.43593 300.90704 -33.700818 113.41001 823.01193 -515.43593 0 1102800 -515.4376 -515.4376 16.100847 89.549245 0.68239545 -41.929098 -515.4376 0 1102900 -515.43766 -515.43766 2.5079271 4.0418756 2.4966947 0.98521101 -515.43766 0 1103000 -515.43766 -515.43766 -3.0759368 -2.8995158 -2.2245103 -4.1037844 -515.43766 0 1103100 -515.43766 -515.43766 -0.15150089 -0.95506523 0.11904604 0.38151651 -515.43766 0 1103200 -515.43766 -515.43766 -0.11417106 -0.068817321 -0.16852296 -0.1051729 -515.43766 0 1103300 -515.43766 -515.43766 -0.015059674 0.023596845 -0.077433721 0.0086578546 -515.43766 0 1103400 -515.43766 -515.43766 -0.0034791821 -0.0049348407 -0.0021388392 -0.0033638665 -515.43766 0 1103500 -515.43766 -515.43766 -1.7536966e-05 0.00074656122 -0.00078910122 -1.00709e-05 -515.43766 0 1103590 -515.43766 -515.43766 -2.9130691e-07 -2.1734768e-07 -2.2779175e-07 -4.2878131e-07 -515.43766 0 Loop time of 0.846531 on 1 procs for 837 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 = -515.435933812 -515.437656493 -515.437656493 Force two-norm initial, final = 0.684147 4.2213e-10 Force max component initial, final = 0.651433 3.39381e-10 Final line search alpha, max atom move = 1 3.39381e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72569 | 0.72569 | 0.72569 | 0.0 | 85.73 Neigh | 0.026429 | 0.026429 | 0.026429 | 0.0 | 3.12 Comm | 0.023367 | 0.023367 | 0.023367 | 0.0 | 2.76 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.10 Other | | 0.07005 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103590 -515.41092 -515.41092 245.61886 47.679561 80.569746 608.60726 -515.41092 0 1103600 -515.4116 -515.4116 -0.61064815 8.2477365 -28.974984 18.895303 -515.4116 0 1103700 -515.41183 -515.41183 -0.8708916 1.1085081 1.6044861 -5.3256691 -515.41183 0 1103800 -515.41183 -515.41183 0.23281109 4.8231299 -6.1052079 1.9805112 -515.41183 0 1103900 -515.41183 -515.41183 -0.25085231 -0.62861643 -0.076692776 -0.047247723 -515.41183 0 1103996 -515.41183 -515.41183 0.008773735 0.021585032 -0.01758644 0.022322613 -515.41183 0 Loop time of 0.396597 on 1 procs for 406 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 = -515.410916944 -515.411832704 -515.411832704 Force two-norm initial, final = 0.504403 2.8369e-05 Force max component initial, final = 0.481831 1.76726e-05 Final line search alpha, max atom move = 1 1.76726e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32064 | 0.32064 | 0.32064 | 0.0 | 80.85 Neigh | 0.018816 | 0.018816 | 0.018816 | 0.0 | 4.74 Comm | 0.011011 | 0.011011 | 0.011011 | 0.0 | 2.78 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.10 Other | | 0.04566 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1103996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103996 -515.40009 -515.40009 92.335907 -38.500524 32.171046 283.3372 -515.40009 0 1104000 -515.40015 -515.40015 -217.87706 -290.87731 -391.37309 28.619231 -515.40015 0 1104100 -515.40027 -515.40027 -1.0317983 -3.3495827 -0.80924885 1.0634366 -515.40027 0 1104200 -515.40027 -515.40027 0.017284028 -0.38505001 0.52767328 -0.090771183 -515.40027 0 1104237 -515.40027 -515.40027 -0.018929754 -0.045169876 -0.031950937 0.020331551 -515.40027 0 Loop time of 0.249745 on 1 procs for 241 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 = -515.400087943 -515.400271128 -515.400271128 Force two-norm initial, final = 0.234644 5.01895e-05 Force max component initial, final = 0.224356 3.57703e-05 Final line search alpha, max atom move = 1 3.57703e-05 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20262 | 0.20262 | 0.20262 | 0.0 | 81.13 Neigh | 0.019559 | 0.019559 | 0.019559 | 0.0 | 7.83 Comm | 0.0074778 | 0.0074778 | 0.0074778 | 0.0 | 2.99 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.09 Other | | 0.01981 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1104237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104237 -515.40149 -515.40149 -14.364347 15.522759 -16.371215 -42.244586 -515.40149 0 1104300 -515.40149 -515.40149 -0.56642417 -0.59214661 -0.55911048 -0.54801543 -515.40149 0 1104400 -515.40149 -515.40149 0.042325958 0.022852153 0.072376138 0.031749583 -515.40149 0 1104486 -515.40149 -515.40149 0.0055615304 0.0063186141 -0.0016052131 0.01197119 -515.40149 0 Loop time of 0.241343 on 1 procs for 249 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 = -515.401489401 -515.401493621 -515.401493621 Force two-norm initial, final = 0.0388491 1.2272e-05 Force max component initial, final = 0.0334531 9.4799e-06 Final line search alpha, max atom move = 1 9.4799e-06 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21191 | 0.21191 | 0.21191 | 0.0 | 87.80 Neigh | 0.0019329 | 0.0019329 | 0.0019329 | 0.0 | 0.80 Comm | 0.0064683 | 0.0064683 | 0.0064683 | 0.0 | 2.68 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.01 Modify | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.10 Other | | 0.02075 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1104486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104486 -515.41519 -515.41519 -71.997854 72.25328 -43.13668 -245.11016 -515.41519 0 1104500 -515.41535 -515.41535 27.343239 64.032312 14.1443 3.8531046 -515.41535 0 1104600 -515.41538 -515.41538 0.71670501 2.8386865 1.6782877 -2.3668591 -515.41538 0 1104700 -515.41538 -515.41538 0.10126158 -1.6406602 1.2107122 0.73373269 -515.41538 0 1104800 -515.41538 -515.41538 0.037325414 0.21288411 -0.028035797 -0.072872075 -515.41538 0 1104899 -515.41538 -515.41538 0.025753394 0.03172147 0.024586161 0.02095255 -515.41538 0 Loop time of 0.417834 on 1 procs for 413 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 = -515.415185466 -515.415381685 -515.415381685 Force two-norm initial, final = 0.214875 4.11483e-05 Force max component initial, final = 0.194098 2.51174e-05 Final line search alpha, max atom move = 1 2.51174e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35296 | 0.35296 | 0.35296 | 0.0 | 84.47 Neigh | 0.017773 | 0.017773 | 0.017773 | 0.0 | 4.25 Comm | 0.011969 | 0.011969 | 0.011969 | 0.0 | 2.86 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.09 Other | | 0.03465 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104899 -515.44265 -515.44265 -197.0821 -33.169323 -74.290633 -483.78636 -515.44265 0 1104900 -515.44268 -515.44268 90.009839 143.81588 127.42579 -1.2121477 -515.44268 0 1105000 -515.44343 -515.44343 14.963103 35.243629 -12.327745 21.973424 -515.44343 0 1105100 -515.44344 -515.44344 0.097289267 0.26156987 -0.037448011 0.067745937 -515.44344 0 1105200 -515.44344 -515.44344 0.27583582 0.72783147 0.4089577 -0.30928172 -515.44344 0 1105300 -515.44344 -515.44344 0.010230193 0.0094473559 -0.1014512 0.12269442 -515.44344 0 1105327 -515.44344 -515.44344 -0.0011789302 0.00070061105 -0.0022411632 -0.0019962385 -515.44344 0 Loop time of 0.500693 on 1 procs for 428 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.442646293 -515.443436976 -515.443436976 Force two-norm initial, final = 0.409156 5.12901e-06 Force max component initial, final = 0.383078 1.77435e-06 Final line search alpha, max atom move = 1 1.77435e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40989 | 0.40989 | 0.40989 | 0.0 | 81.86 Neigh | 0.024918 | 0.024918 | 0.024918 | 0.0 | 4.98 Comm | 0.013804 | 0.013804 | 0.013804 | 0.0 | 2.76 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.09 Other | | 0.05153 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1105327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105327 -515.48456 -515.48456 -225.66538 67.803646 -97.326121 -647.47366 -515.48456 0 1105400 -515.48599 -515.48599 -52.280624 -95.195424 -21.200855 -40.445592 -515.48599 0 1105500 -515.48602 -515.48602 -0.09990277 -0.044455894 -0.48036238 0.22510997 -515.48602 0 1105600 -515.48602 -515.48602 0.2423744 -0.68843875 0.92576776 0.48979419 -515.48602 0 1105700 -515.48602 -515.48602 -0.57525933 -0.78086879 -0.47510338 -0.46980581 -515.48602 0 1105800 -515.48602 -515.48602 -0.041340231 -0.06699532 -0.037022382 -0.020002991 -515.48602 0 1105900 -515.48602 -515.48602 -0.0008747612 -0.0025098997 0.0015927545 -0.0017071383 -515.48602 0 1105993 -515.48602 -515.48602 0.00014204557 -5.5646826e-05 0.00044174648 4.0037048e-05 -515.48602 0 Loop time of 0.688138 on 1 procs for 666 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 = -515.484561633 -515.486023587 -515.486023587 Force two-norm initial, final = 0.549746 3.55575e-07 Force max component initial, final = 0.512614 3.49676e-07 Final line search alpha, max atom move = 1 3.49676e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58135 | 0.58135 | 0.58135 | 0.0 | 84.48 Neigh | 0.030066 | 0.030066 | 0.030066 | 0.0 | 4.37 Comm | 0.019725 | 0.019725 | 0.019725 | 0.0 | 2.87 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.10 Other | | 0.05622 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1105993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105993 -515.53898 -515.53898 -248.89011 156.68578 -119.00211 -784.35402 -515.53898 0 1106000 -515.54051 -515.54051 21.59632 -8.2933848 -46.155136 119.23748 -515.54051 0 1106100 -515.5412 -515.5412 -2.979272 -3.5462942 -6.3768018 0.98527982 -515.5412 0 1106200 -515.54121 -515.54121 -1.5453878 -3.2697702 0.063893982 -1.4302873 -515.54121 0 1106300 -515.54121 -515.54121 -1.2968561 -0.36466859 -2.4098135 -1.1160863 -515.54121 0 1106400 -515.54121 -515.54121 0.016942978 0.099524741 -0.033519933 -0.015175875 -515.54121 0 1106500 -515.54121 -515.54121 0.0054854035 -0.03672114 0.078513456 -0.025336106 -515.54121 0 1106513 -515.54121 -515.54121 -0.00061496136 0.0034687782 -0.0086171023 0.00330344 -515.54121 0 Loop time of 0.81659 on 1 procs for 520 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.538984865 -515.541206429 -515.541206429 Force two-norm initial, final = 0.675378 8.31842e-06 Force max component initial, final = 0.620871 6.81975e-06 Final line search alpha, max atom move = 1 6.81975e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65931 | 0.65931 | 0.65931 | 0.0 | 80.74 Neigh | 0.071505 | 0.071505 | 0.071505 | 0.0 | 8.76 Comm | 0.017112 | 0.017112 | 0.017112 | 0.0 | 2.10 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.07 Other | | 0.06796 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106513 -515.6047 -515.6047 -332.56628 93.582215 -165.80427 -925.4768 -515.6047 0 1106600 -515.60783 -515.60783 -10.038806 -0.68547938 -59.354353 29.923415 -515.60783 0 1106700 -515.60787 -515.60787 3.3261071 4.6688297 1.1390528 4.1704389 -515.60787 0 1106800 -515.60787 -515.60787 -0.021287257 0.49308189 -0.2348841 -0.32205957 -515.60787 0 1106900 -515.60787 -515.60787 0.029796593 0.0053461281 0.0393783 0.04466535 -515.60787 0 1107000 -515.60787 -515.60787 0.00017993685 -0.00047409507 0.00060208901 0.00041181661 -515.60787 0 1107100 -515.60787 -515.60787 9.3706671e-06 1.0014149e-05 8.349497e-06 9.7483554e-06 -515.60787 0 1107121 -515.60787 -515.60787 -5.0456329e-08 -1.5297936e-06 6.1704639e-07 7.6137827e-07 -515.60787 0 Loop time of 0.646329 on 1 procs for 608 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.60470248 -515.607874332 -515.607874332 Force two-norm initial, final = 0.790935 1.49915e-09 Force max component initial, final = 0.732427 1.21028e-09 Final line search alpha, max atom move = 1 1.21028e-09 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51894 | 0.51894 | 0.51894 | 0.0 | 80.29 Neigh | 0.055967 | 0.055967 | 0.055967 | 0.0 | 8.66 Comm | 0.019821 | 0.019821 | 0.019821 | 0.0 | 3.07 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.09 Other | | 0.05091 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1107121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107121 -515.67905 -515.67905 -311.44954 195.1971 -175.71371 -953.83202 -515.67905 0 1107200 -515.68251 -515.68251 28.106186 11.675265 -2.6694085 75.312702 -515.68251 0 1107300 -515.68255 -515.68255 -0.81639961 -2.5817142 1.5897436 -1.4572282 -515.68255 0 1107400 -515.68255 -515.68255 0.26441692 -1.4542416 1.2247239 1.0227685 -515.68255 0 1107500 -515.68255 -515.68255 -1.9452615 -2.2270516 0.40275746 -4.0114903 -515.68255 0 1107600 -515.68255 -515.68255 0.0072639452 0.035432867 0.0050435695 -0.018684601 -515.68255 0 1107700 -515.68255 -515.68255 -0.0049917764 0.006059078 -0.0086819579 -0.012352449 -515.68255 0 1107703 -515.68255 -515.68255 0.00073746146 0.016549883 0.00877989 -0.023117388 -515.68255 0 Loop time of 0.620786 on 1 procs for 582 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.679048463 -515.682547405 -515.682547405 Force two-norm initial, final = 0.828679 2.56628e-05 Force max component initial, final = 0.754667 1.82917e-05 Final line search alpha, max atom move = 1 1.82917e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52182 | 0.52182 | 0.52182 | 0.0 | 84.06 Neigh | 0.034603 | 0.034603 | 0.034603 | 0.0 | 5.57 Comm | 0.017013 | 0.017013 | 0.017013 | 0.0 | 2.74 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.09 Other | | 0.04664 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1107703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107703 -515.75494 -515.75494 -267.48497 273.30332 -178.64557 -897.11267 -515.75494 0 1107800 -515.75821 -515.75821 33.338837 23.326973 37.884525 38.805014 -515.75821 0 1107900 -515.75823 -515.75823 2.7711359 5.1354422 1.7525203 1.4254452 -515.75823 0 1108000 -515.75823 -515.75823 0.45484954 1.4785281 -1.4635227 1.3495432 -515.75823 0 1108100 -515.75823 -515.75823 0.87963099 1.0140466 0.58731909 1.0375273 -515.75823 0 1108200 -515.75823 -515.75823 -0.058605106 -0.12821696 0.1746173 -0.22221565 -515.75823 0 1108300 -515.75823 -515.75823 -0.0014406109 0.00086444083 -0.0029236442 -0.0022626295 -515.75823 0 1108319 -515.75823 -515.75823 2.7260234e-06 1.2707892e-05 2.1961423e-05 -2.6491245e-05 -515.75823 0 Loop time of 0.664407 on 1 procs for 616 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.754941544 -515.758230662 -515.758230662 Force two-norm initial, final = 0.800203 1.43785e-07 Force max component initial, final = 0.709612 2.96487e-08 Final line search alpha, max atom move = 1 2.96487e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55131 | 0.55131 | 0.55131 | 0.0 | 82.98 Neigh | 0.041854 | 0.041854 | 0.041854 | 0.0 | 6.30 Comm | 0.018875 | 0.018875 | 0.018875 | 0.0 | 2.84 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.09 Other | | 0.05167 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108319 -515.82473 -515.82473 -273.84325 278.17595 -176.58589 -923.11981 -515.82473 0 1108400 -515.82769 -515.82769 -43.727521 -63.067035 -41.824199 -26.29133 -515.82769 0 1108500 -515.82778 -515.82778 -11.479351 -17.914414 -11.312254 -5.2113858 -515.82778 0 1108600 -515.82778 -515.82778 0.021438369 0.38258626 -3.7387039 3.4204328 -515.82778 0 1108700 -515.82778 -515.82778 -0.67035816 -0.40927308 -0.69855671 -0.90324469 -515.82778 0 1108800 -515.82778 -515.82778 0.090279131 1.1459642 -0.69412793 -0.18099891 -515.82778 0 1108900 -515.82778 -515.82778 -0.0022633975 -0.050266594 0.025815204 0.017661198 -515.82778 0 1108964 -515.82778 -515.82778 0.002596729 0.0036899191 -0.019135504 0.023235771 -515.82778 0 Loop time of 0.73943 on 1 procs for 645 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 = -515.824730766 -515.827784941 -515.827784941 Force two-norm initial, final = 0.811767 2.43734e-05 Force max component initial, final = 0.730015 1.83773e-05 Final line search alpha, max atom move = 1 1.83773e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57407 | 0.57407 | 0.57407 | 0.0 | 77.64 Neigh | 0.085737 | 0.085737 | 0.085737 | 0.0 | 11.60 Comm | 0.023129 | 0.023129 | 0.023129 | 0.0 | 3.13 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.09 Other | | 0.0557 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 194 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 : 1108964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108964 -515.87966 -515.87966 -180.72089 298.07439 -154.89186 -685.34521 -515.87966 0 1109000 -515.88109 -515.88109 17.504734 19.395261 6.1952377 26.923704 -515.88109 0 1109100 -515.88121 -515.88121 -5.7288947 -1.3469941 -5.5361226 -10.303567 -515.88121 0 1109200 -515.88121 -515.88121 -1.4987655 -0.92339693 -1.7011801 -1.8717194 -515.88121 0 1109300 -515.88121 -515.88121 -0.50425057 -0.31589708 -0.15013312 -1.0467215 -515.88121 0 1109400 -515.88121 -515.88121 -0.11456993 0.09449771 -0.49533667 0.057129184 -515.88121 0 1109459 -515.88121 -515.88121 -0.034973614 0.035681307 -0.077179502 -0.063422647 -515.88121 0 Loop time of 0.517014 on 1 procs for 495 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.879655157 -515.881209168 -515.881209168 Force two-norm initial, final = 0.628306 8.45772e-05 Force max component initial, final = 0.541853 6.10171e-05 Final line search alpha, max atom move = 1 6.10171e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42855 | 0.42855 | 0.42855 | 0.0 | 82.89 Neigh | 0.030545 | 0.030545 | 0.030545 | 0.0 | 5.91 Comm | 0.015104 | 0.015104 | 0.015104 | 0.0 | 2.92 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.10 Other | | 0.0422 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109459 -515.90666 -515.90666 -77.168368 259.40977 -113.95631 -376.95856 -515.90666 0 1109500 -515.907 -515.907 -7.0281601 -7.280096 -14.878277 1.0738924 -515.907 0 1109600 -515.90702 -515.90702 -13.780898 -11.078544 -19.016408 -11.24774 -515.90702 0 1109700 -515.90702 -515.90702 0.23486368 0.42856339 -0.84378511 1.1198128 -515.90702 0 1109800 -515.90702 -515.90702 -0.0022707234 0.0015044747 -0.0027405262 -0.0055761186 -515.90702 0 1109900 -515.90702 -515.90702 4.9688384e-07 3.5627683e-07 2.9828994e-07 8.3608475e-07 -515.90702 0 1109918 -515.90702 -515.90702 -2.9784098e-07 -9.8905417e-06 7.6007637e-06 1.3962551e-06 -515.90702 0 Loop time of 0.571285 on 1 procs for 459 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.906659228 -515.907023811 -515.907023811 Force two-norm initial, final = 0.380516 9.95659e-09 Force max component initial, final = 0.297993 7.81704e-09 Final line search alpha, max atom move = 1 7.81704e-09 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48707 | 0.48707 | 0.48707 | 0.0 | 85.26 Neigh | 0.016623 | 0.016623 | 0.016623 | 0.0 | 2.91 Comm | 0.029347 | 0.029347 | 0.029347 | 0.0 | 5.14 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.08 Other | | 0.03768 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109918 -515.89747 -515.89747 75.595436 187.37983 -92.855477 132.26195 -515.89747 0 1110000 -515.89758 -515.89758 -1.2679117 -2.1726399 1.4942686 -3.1253639 -515.89758 0 1110100 -515.89758 -515.89758 -0.65113554 -1.6510853 -0.11105769 -0.19126359 -515.89758 0 1110200 -515.89758 -515.89758 -0.042478448 -0.54360425 -0.053593416 0.46976232 -515.89758 0 1110300 -515.89758 -515.89758 -0.0060437219 -0.010072366 0.0060665245 -0.014125324 -515.89758 0 1110400 -515.89758 -515.89758 0.0048782561 0.013983117 0.026192996 -0.025541345 -515.89758 0 1110500 -515.89758 -515.89758 0.00014545349 4.99121e-05 0.00013039869 0.00025604967 -515.89758 0 1110600 -515.89758 -515.89758 -0.00058751894 -0.0010799984 -0.00050087661 -0.00018168186 -515.89758 0 1110700 -515.89758 -515.89758 -2.191869e-07 -2.5341234e-07 -2.2921448e-07 -1.7493386e-07 -515.89758 0 1110800 -515.89758 -515.89758 -1.8201418e-09 -8.4733678e-11 2.4874172e-09 -7.8631089e-09 -515.89758 0 1110834 -515.89758 -515.89758 -1.6444173e-08 -1.665523e-08 -7.0561584e-09 -2.5621131e-08 -515.89758 0 Loop time of 1.33026 on 1 procs for 916 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.897471138 -515.897581739 -515.897581739 Force two-norm initial, final = 0.203001 2.7948e-11 Force max component initial, final = 0.148119 2.0253e-11 Final line search alpha, max atom move = 1 2.0253e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1682 | 1.1682 | 1.1682 | 0.0 | 87.82 Neigh | 0.013414 | 0.013414 | 0.013414 | 0.0 | 1.01 Comm | 0.030352 | 0.030352 | 0.030352 | 0.0 | 2.28 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.09 Other | | 0.1169 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110834 -515.84925 -515.84925 204.35812 65.170883 -104.70699 652.61046 -515.84925 0 1110900 -515.85069 -515.85069 7.8887264 -1.4919742 34.104978 -8.9468251 -515.85069 0 1111000 -515.85072 -515.85072 0.2057369 4.1818606 1.3614006 -4.9260505 -515.85072 0 1111100 -515.85072 -515.85072 -0.34714727 -0.41985378 -0.34261898 -0.27896905 -515.85072 0 1111200 -515.85072 -515.85072 0.022073166 0.1067559 0.18947851 -0.23001491 -515.85072 0 1111300 -515.85072 -515.85072 -0.0044700118 0.019067014 -0.02478445 -0.0076925998 -515.85072 0 1111305 -515.85072 -515.85072 0.00041449176 -0.00076992599 0.0013752656 0.00063813566 -515.85072 0 Loop time of 0.778216 on 1 procs for 471 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.849250259 -515.850718231 -515.850718231 Force two-norm initial, final = 0.557533 3.96381e-06 Force max component initial, final = 0.515896 1.08736e-06 Final line search alpha, max atom move = 1 1.08736e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63268 | 0.63268 | 0.63268 | 0.0 | 81.30 Neigh | 0.025887 | 0.025887 | 0.025887 | 0.0 | 3.33 Comm | 0.015941 | 0.015941 | 0.015941 | 0.0 | 2.05 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.07 Other | | 0.103 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1111305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111305 -515.76806 -515.76806 356.62163 -16.544229 -42.076573 1128.4857 -515.76806 0 1111400 -515.77216 -515.77216 -6.3337695 -9.9465979 -5.8807967 -3.1739139 -515.77216 0 1111500 -515.77217 -515.77217 0.06863401 -0.3232423 0.30452884 0.22461549 -515.77217 0 1111600 -515.77217 -515.77217 -0.042090558 -0.03144086 -0.076272408 -0.018558406 -515.77217 0 1111700 -515.77217 -515.77217 -0.0002100683 0.00024660631 -0.00065578025 -0.00022103097 -515.77217 0 1111800 -515.77217 -515.77217 -1.511425e-07 -4.7695218e-07 -1.1666312e-07 1.4018781e-07 -515.77217 0 1111863 -515.77217 -515.77217 1.8012154e-08 5.5344225e-09 2.0756285e-08 2.7745753e-08 -515.77217 0 Loop time of 0.774974 on 1 procs for 558 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.768059434 -515.77216873 -515.77216873 Force two-norm initial, final = 0.945743 2.9602e-11 Force max component initial, final = 0.892199 2.19336e-11 Final line search alpha, max atom move = 1 2.19336e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6527 | 0.6527 | 0.6527 | 0.0 | 84.22 Neigh | 0.036783 | 0.036783 | 0.036783 | 0.0 | 4.75 Comm | 0.031084 | 0.031084 | 0.031084 | 0.0 | 4.01 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.08 Other | | 0.05365 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1111863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111863 -515.66592 -515.66592 448.7599 -88.844947 5.2169034 1429.9077 -515.66592 0 1111900 -515.67219 -515.67219 -51.805248 -30.978476 -100.81198 -23.625292 -515.67219 0 1112000 -515.67259 -515.67259 1.596506 2.0564507 1.8371445 0.89592289 -515.67259 0 1112100 -515.67259 -515.67259 -0.27289407 -0.43276323 1.6653226 -2.0512416 -515.67259 0 1112200 -515.67259 -515.67259 0.28797374 0.27060787 -0.20317691 0.79649028 -515.67259 0 1112300 -515.67259 -515.67259 0.023281527 0.012321242 0.029986927 0.027536412 -515.67259 0 1112400 -515.67259 -515.67259 0.00032373207 0.00022466717 0.00022283605 0.000523693 -515.67259 0 1112415 -515.67259 -515.67259 -3.8082472e-05 1.1719823e-06 -8.3645429e-05 -3.177397e-05 -515.67259 0 Loop time of 0.621174 on 1 procs for 552 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.665923274 -515.672591333 -515.672591333 Force two-norm initial, final = 1.20053 8.7893e-08 Force max component initial, final = 1.13078 6.61674e-08 Final line search alpha, max atom move = 1 6.61674e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51676 | 0.51676 | 0.51676 | 0.0 | 83.19 Neigh | 0.031558 | 0.031558 | 0.031558 | 0.0 | 5.08 Comm | 0.021955 | 0.021955 | 0.021955 | 0.0 | 3.53 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.09 Other | | 0.05022 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1112415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112415 -515.55541 -515.55541 510.18256 -125.43505 45.394099 1610.5886 -515.55541 0 1112500 -515.56364 -515.56364 138.28215 250.0968 47.450338 117.29933 -515.56364 0 1112600 -515.5637 -515.5637 9.4320251 5.1154003 15.184105 7.9965703 -515.5637 0 1112700 -515.5637 -515.5637 0.10099376 0.091631024 -0.053890878 0.26524112 -515.5637 0 1112800 -515.5637 -515.5637 0.79721157 0.21388666 1.8947502 0.28299786 -515.5637 0 1112891 -515.5637 -515.5637 -0.00039837916 0.0054908302 0.0011161045 -0.0078020722 -515.5637 0 Loop time of 0.59318 on 1 procs for 476 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.555412873 -515.563698469 -515.563698469 Force two-norm initial, final = 1.35272 1.17443e-05 Force max component initial, final = 1.27407 6.1711e-06 Final line search alpha, max atom move = 1 6.1711e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48412 | 0.48412 | 0.48412 | 0.0 | 81.61 Neigh | 0.039872 | 0.039872 | 0.039872 | 0.0 | 6.72 Comm | 0.017657 | 0.017657 | 0.017657 | 0.0 | 2.98 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.10 Other | | 0.05086 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 1112891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112891 -515.44697 -515.44697 541.51571 -123.0224 76.898525 1670.671 -515.44697 0 1112900 -515.4538 -515.4538 -238.09783 -368.24675 7.4248303 -353.47157 -515.4538 0 1113000 -515.45568 -515.45568 5.219816 10.7202 4.0312646 0.90798303 -515.45568 0 1113100 -515.4557 -515.4557 -0.51355029 -1.6039562 -0.12386072 0.18716606 -515.4557 0 1113200 -515.45571 -515.45571 -1.0718071 -1.2255105 -1.0832702 -0.90664066 -515.45571 0 1113300 -515.45571 -515.45571 -0.19410665 2.1352079 0.30085607 -3.0183839 -515.45571 0 1113400 -515.45571 -515.45571 0.50589408 1.0151579 0.26053216 0.24199223 -515.45571 0 1113500 -515.45571 -515.45571 -0.1132448 0.12679923 -0.34125795 -0.12527567 -515.45571 0 1113600 -515.45571 -515.45571 0.073593624 0.049713374 0.099491345 0.071576154 -515.45571 0 1113700 -515.45571 -515.45571 0.0015973307 0.0050443006 0.0024597776 -0.0027120861 -515.45571 0 1113800 -515.45571 -515.45571 0.00010831694 0.00011823118 0.0001198 8.6919639e-05 -515.45571 0 1113804 -515.45571 -515.45571 2.9348302e-05 0.00011670428 -4.4316821e-05 1.5657443e-05 -515.45571 0 Loop time of 1.0653 on 1 procs for 913 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.446969641 -515.455705721 -515.455705721 Force two-norm initial, final = 1.40129 1.77794e-07 Force max component initial, final = 1.32211 9.24085e-08 Final line search alpha, max atom move = 1 9.24085e-08 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89719 | 0.89719 | 0.89719 | 0.0 | 84.22 Neigh | 0.041831 | 0.041831 | 0.041831 | 0.0 | 3.93 Comm | 0.040466 | 0.040466 | 0.040466 | 0.0 | 3.80 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.09 Other | | 0.08463 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1113804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113804 -515.34814 -515.34814 548.99594 -84.096365 100.34795 1630.7362 -515.34814 0 1113900 -515.35609 -515.35609 24.469119 -2.6357703 13.822864 62.220265 -515.35609 0 1114000 -515.35614 -515.35614 -1.5877285 -2.3422083 -1.0423321 -1.3786451 -515.35614 0 1114100 -515.35614 -515.35614 0.71035707 0.76547873 1.6946955 -0.32910305 -515.35614 0 1114200 -515.35614 -515.35614 1.2400271 2.754074 0.5626426 0.40336467 -515.35614 0 1114300 -515.35614 -515.35614 0.086473975 0.12820419 0.099698979 0.031518757 -515.35614 0 1114400 -515.35614 -515.35614 0.077447533 0.13469335 0.031991741 0.06565751 -515.35614 0 1114484 -515.35614 -515.35614 0.049509115 0.12385122 0.065873347 -0.04119722 -515.35614 0 Loop time of 0.862399 on 1 procs for 680 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.348143821 -515.356136104 -515.356136104 Force two-norm initial, final = 1.36448 0.000118598 Force max component initial, final = 1.29106 9.81041e-05 Final line search alpha, max atom move = 1 9.81041e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7028 | 0.7028 | 0.7028 | 0.0 | 81.49 Neigh | 0.051433 | 0.051433 | 0.051433 | 0.0 | 5.96 Comm | 0.022968 | 0.022968 | 0.022968 | 0.0 | 2.66 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.09 Other | | 0.08431 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1114484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114484 -515.26156 -515.26156 418.0875 -168.44629 45.426985 1377.2818 -515.26156 0 1114500 -515.26657 -515.26657 -44.626061 -83.660955 -107.10304 56.885811 -515.26657 0 1114600 -515.26743 -515.26743 8.6961136 3.2512365 24.314635 -1.4775304 -515.26743 0 1114700 -515.26743 -515.26743 0.6625123 2.3735626 0.42222231 -0.808248 -515.26743 0 1114800 -515.26743 -515.26743 -0.070661189 -0.081087444 -0.21894415 0.088048028 -515.26743 0 1114900 -515.26743 -515.26743 -0.0051271456 0.0055738925 0.0001987499 -0.021154079 -515.26743 0 1114993 -515.26743 -515.26743 0.0012431579 0.0014672108 0.0019770823 0.0002851807 -515.26743 0 Loop time of 0.604775 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.261557151 -515.267434604 -515.267434604 Force two-norm initial, final = 1.16078 1.96792e-06 Force max component initial, final = 1.09085 1.5664e-06 Final line search alpha, max atom move = 1 1.5664e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48785 | 0.48785 | 0.48785 | 0.0 | 80.67 Neigh | 0.047656 | 0.047656 | 0.047656 | 0.0 | 7.88 Comm | 0.018198 | 0.018198 | 0.018198 | 0.0 | 3.01 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.09 Other | | 0.05042 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1114993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114993 -515.18633 -515.18633 328.77203 -174.89382 -14.349266 1175.5592 -515.18633 0 1115000 -515.18932 -515.18932 -34.221618 -201.03465 -90.772858 189.14266 -515.18932 0 1115100 -515.1906 -515.1906 6.065038 1.4120937 11.062117 5.7209028 -515.1906 0 1115200 -515.19061 -515.19061 0.051140517 -1.1073032 0.74354008 0.51718462 -515.19061 0 1115300 -515.19061 -515.19061 -0.26376884 -0.46373214 0.061656469 -0.38923085 -515.19061 0 1115400 -515.19061 -515.19061 0.13102716 0.26355024 0.13049842 -0.00096716076 -515.19061 0 1115481 -515.19061 -515.19061 0.0025590363 0.0044913989 0.001528159 0.0016575509 -515.19061 0 Loop time of 0.548543 on 1 procs for 488 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 = -515.186332929 -515.190613343 -515.190613343 Force two-norm initial, final = 0.992957 4.33772e-06 Force max component initial, final = 0.931391 3.55978e-06 Final line search alpha, max atom move = 1 3.55978e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44669 | 0.44669 | 0.44669 | 0.0 | 81.43 Neigh | 0.040676 | 0.040676 | 0.040676 | 0.0 | 7.42 Comm | 0.015851 | 0.015851 | 0.015851 | 0.0 | 2.89 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.10 Other | | 0.0447 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1115481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115481 -515.12479 -515.12479 284.19866 -113.24339 -14.574117 980.4135 -515.12479 0 1115500 -515.12737 -515.12737 115.28237 158.65892 133.02705 54.161137 -515.12737 0 1115600 -515.12777 -515.12777 5.6777928 8.540986 6.4706099 2.0217826 -515.12777 0 1115700 -515.12777 -515.12777 0.50508821 0.21036641 0.75439184 0.55050637 -515.12777 0 1115800 -515.12777 -515.12777 0.70820609 0.76107345 0.30546213 1.0580827 -515.12777 0 1115900 -515.12777 -515.12777 -0.064152214 -0.10229857 -0.040659362 -0.049498712 -515.12777 0 1115930 -515.12777 -515.12777 -0.12286805 -0.14676139 -0.13404116 -0.087801596 -515.12777 0 Loop time of 0.508602 on 1 procs for 449 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 = -515.124792916 -515.127769998 -515.127769998 Force two-norm initial, final = 0.824476 0.000187077 Force max component initial, final = 0.776992 0.000116344 Final line search alpha, max atom move = 1 0.000116344 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41949 | 0.41949 | 0.41949 | 0.0 | 82.48 Neigh | 0.030342 | 0.030342 | 0.030342 | 0.0 | 5.97 Comm | 0.015082 | 0.015082 | 0.015082 | 0.0 | 2.97 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.10 Other | | 0.04308 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1115930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115930 -515.07799 -515.07799 241.78759 -36.477776 -11.347207 773.18774 -515.07799 0 1116000 -515.07982 -515.07982 -8.9077868 -32.589599 -1.5444902 7.4107282 -515.07982 0 1116100 -515.07985 -515.07985 -0.15598362 -0.068360665 -0.082103965 -0.31748622 -515.07985 0 1116200 -515.07985 -515.07985 -0.16524551 -0.22441265 -0.1299602 -0.14136367 -515.07985 0 1116300 -515.07985 -515.07985 -0.00017358625 0.0019667146 0.0014526404 -0.0039401137 -515.07985 0 1116400 -515.07985 -515.07985 -2.149615e-05 -1.8587059e-05 -2.5999941e-05 -1.990145e-05 -515.07985 0 1116482 -515.07985 -515.07985 4.001837e-09 6.5637177e-08 2.2244162e-08 -7.5875828e-08 -515.07985 0 Loop time of 0.68695 on 1 procs for 552 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.077985506 -515.079849671 -515.079849671 Force two-norm initial, final = 0.646742 8.37773e-11 Force max component initial, final = 0.61291 6.01456e-11 Final line search alpha, max atom move = 1 6.01456e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55469 | 0.55469 | 0.55469 | 0.0 | 80.75 Neigh | 0.023897 | 0.023897 | 0.023897 | 0.0 | 3.48 Comm | 0.018445 | 0.018445 | 0.018445 | 0.0 | 2.69 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.09 Other | | 0.08919 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1116482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116482 -515.0465 -515.0465 201.82352 52.773191 -9.0648384 561.7622 -515.0465 0 1116500 -515.04739 -515.04739 -11.476494 -22.54444 -4.0775531 -7.8074883 -515.04739 0 1116600 -515.04749 -515.04749 0.10769559 0.046421341 0.099631045 0.17703439 -515.04749 0 1116700 -515.04749 -515.04749 -0.01643395 -0.074995267 0.17924873 -0.15355531 -515.04749 0 1116800 -515.04749 -515.04749 0.040079712 0.0078819157 0.068028887 0.044328333 -515.04749 0 1116900 -515.04749 -515.04749 -8.8535594e-06 -0.00011378023 6.4391939e-05 2.2827616e-05 -515.04749 0 1117000 -515.04749 -515.04749 -1.7567348e-08 4.2589807e-07 -3.7532786e-07 -1.0327225e-07 -515.04749 0 1117045 -515.04749 -515.04749 9.1965528e-10 -6.4747286e-09 -6.3775817e-10 9.8714526e-09 -515.04749 0 Loop time of 0.81308 on 1 procs for 563 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.046498022 -515.047493018 -515.047493018 Force two-norm initial, final = 0.471125 2.18534e-11 Force max component initial, final = 0.445403 7.82677e-12 Final line search alpha, max atom move = 1 7.82677e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69449 | 0.69449 | 0.69449 | 0.0 | 85.42 Neigh | 0.0167 | 0.0167 | 0.0167 | 0.0 | 2.05 Comm | 0.017715 | 0.017715 | 0.017715 | 0.0 | 2.18 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.08 Other | | 0.08342 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1117045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117045 -515.02977 -515.02977 90.638535 -18.561241 -9.8080731 300.28492 -515.02977 0 1117100 -515.03006 -515.03006 -1.9943566 -11.54002 0.32573489 5.2312155 -515.03006 0 1117200 -515.03007 -515.03007 -0.20948712 -0.092637612 -0.52774962 -0.0080741379 -515.03007 0 1117280 -515.03007 -515.03007 -0.11228173 -0.056612537 -0.014880685 -0.26535196 -515.03007 0 Loop time of 0.482864 on 1 procs for 235 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.02977497 -515.030065165 -515.030065165 Force two-norm initial, final = 0.251584 0.000232541 Force max component initial, final = 0.238125 0.000210421 Final line search alpha, max atom move = 1 0.000210421 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39915 | 0.39915 | 0.39915 | 0.0 | 82.66 Neigh | 0.035681 | 0.035681 | 0.035681 | 0.0 | 7.39 Comm | 0.024001 | 0.024001 | 0.024001 | 0.0 | 4.97 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.05 Other | | 0.02374 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1117280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117280 -515.02533 -515.02533 16.826889 -9.3347512 -10.648953 70.46437 -515.02533 0 1117300 -515.02534 -515.02534 5.5600676 7.1169437 3.9271539 5.6361051 -515.02534 0 1117400 -515.02534 -515.02534 0.068261557 0.093360157 0.055790672 0.055633842 -515.02534 0 1117457 -515.02534 -515.02534 -0.0019427324 -0.0015894862 -0.0065492926 0.0023105814 -515.02534 0 Loop time of 0.174492 on 1 procs for 177 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.025325287 -515.025342835 -515.025342835 Force two-norm initial, final = 0.0602959 1.12024e-05 Force max component initial, final = 0.0558826 5.1941e-06 Final line search alpha, max atom move = 1 5.1941e-06 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14931 | 0.14931 | 0.14931 | 0.0 | 85.57 Neigh | 0.005224 | 0.005224 | 0.005224 | 0.0 | 2.99 Comm | 0.004957 | 0.004957 | 0.004957 | 0.0 | 2.84 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.09 Other | | 0.01481 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117457 -515.03321 -515.03321 -37.180071 40.461112 -10.852354 -141.14897 -515.03321 0 1117500 -515.03327 -515.03327 -1.8385132 4.0053793 -2.2047522 -7.3161666 -515.03327 0 1117600 -515.03327 -515.03327 1.1180321 0.23676252 2.1560374 0.96129628 -515.03327 0 1117700 -515.03327 -515.03327 0.17565762 0.054662705 0.0046388125 0.46767133 -515.03327 0 1117800 -515.03327 -515.03327 0.26974277 0.24672249 0.39972802 0.16277781 -515.03327 0 1117900 -515.03327 -515.03327 0.05532213 0.063500881 0.072511389 0.029954119 -515.03327 0 1117912 -515.03327 -515.03327 0.013552735 0.044797213 -0.013580708 0.0094417011 -515.03327 0 Loop time of 0.474275 on 1 procs for 455 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.033208681 -515.03327158 -515.03327158 Force two-norm initial, final = 0.122147 3.81836e-05 Force max component initial, final = 0.111942 3.55257e-05 Final line search alpha, max atom move = 1 3.55257e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4001 | 0.4001 | 0.4001 | 0.0 | 84.36 Neigh | 0.0094233 | 0.0094233 | 0.0094233 | 0.0 | 1.99 Comm | 0.012522 | 0.012522 | 0.012522 | 0.0 | 2.64 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.09 Other | | 0.05171 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1117912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117912 -515.05384 -515.05384 -128.08672 1.6587361 -11.453973 -374.46493 -515.05384 0 1118000 -515.05429 -515.05429 -9.7836156 -3.0205426 -21.947538 -4.382766 -515.05429 0 1118100 -515.05429 -515.05429 0.23890314 0.17553881 0.3158224 0.22534822 -515.05429 0 1118200 -515.05429 -515.05429 0.15937939 0.5840156 -0.20756179 0.10168438 -515.05429 0 1118300 -515.05429 -515.05429 -0.015217353 -0.031496672 -0.01839474 0.0042393548 -515.05429 0 1118307 -515.05429 -515.05429 0.034266942 0.039362258 0.02576869 0.037669878 -515.05429 0 Loop time of 0.590195 on 1 procs for 395 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.053835073 -515.054294218 -515.054294218 Force two-norm initial, final = 0.312458 5.6586e-05 Force max component initial, final = 0.296968 3.12126e-05 Final line search alpha, max atom move = 1 3.12126e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48335 | 0.48335 | 0.48335 | 0.0 | 81.90 Neigh | 0.0596 | 0.0596 | 0.0596 | 0.0 | 10.10 Comm | 0.012632 | 0.012632 | 0.012632 | 0.0 | 2.14 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.07 Other | | 0.03415 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 65 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118307 -515.08969 -515.08969 -207.13554 -15.73857 -9.9549373 -595.71312 -515.08969 0 1118400 -515.09088 -515.09088 -1.0802683 -0.99694564 -0.31904645 -1.9248127 -515.09088 0 1118500 -515.09088 -515.09088 -1.1644438 -2.8459721 -0.15600124 -0.49135823 -515.09088 0 1118600 -515.09088 -515.09088 -0.019013499 -0.027226968 -0.030905436 0.0010919064 -515.09088 0 1118700 -515.09088 -515.09088 -0.0023714007 -0.005897927 -0.0064752708 0.0052589957 -515.09088 0 1118800 -515.09088 -515.09088 -0.00039232105 -0.00051130856 -0.00034993377 -0.00031572084 -515.09088 0 1118820 -515.09088 -515.09088 -3.5906235e-06 -3.855151e-06 -3.5775805e-06 -3.3391389e-06 -515.09088 0 Loop time of 0.500779 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.089690773 -515.090879803 -515.090879803 Force two-norm initial, final = 0.49749 6.85789e-09 Force max component initial, final = 0.472376 3.05644e-09 Final line search alpha, max atom move = 1 3.05644e-09 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42368 | 0.42368 | 0.42368 | 0.0 | 84.60 Neigh | 0.020226 | 0.020226 | 0.020226 | 0.0 | 4.04 Comm | 0.014455 | 0.014455 | 0.014455 | 0.0 | 2.89 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.10 Other | | 0.04183 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1118820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118820 -515.14091 -515.14091 -238.45245 66.542582 -6.0066807 -775.89325 -515.14091 0 1118900 -515.14294 -515.14294 1.9312927 6.459934 -0.18585401 -0.48020187 -515.14294 0 1119000 -515.14298 -515.14298 11.260198 4.3764928 14.817885 14.586215 -515.14298 0 1119100 -515.14298 -515.14298 -1.3174085 -1.7690355 0.13180623 -2.3149963 -515.14298 0 1119200 -515.14298 -515.14298 0.21955097 0.90275844 0.24807751 -0.49218304 -515.14298 0 1119243 -515.14298 -515.14298 -0.0092156731 0.024906384 -0.071095237 0.018541833 -515.14298 0 Loop time of 0.653061 on 1 procs for 423 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.140908837 -515.14297699 -515.14297699 Force two-norm initial, final = 0.650468 6.50485e-05 Force max component initial, final = 0.615141 5.63531e-05 Final line search alpha, max atom move = 1 5.63531e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55633 | 0.55633 | 0.55633 | 0.0 | 85.19 Neigh | 0.036788 | 0.036788 | 0.036788 | 0.0 | 5.63 Comm | 0.014097 | 0.014097 | 0.014097 | 0.0 | 2.16 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.06 Other | | 0.04533 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1119243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119243 -515.20677 -515.20677 -268.53859 137.06018 -0.2941049 -942.38184 -515.20677 0 1119300 -515.20979 -515.20979 -60.888619 -29.945731 -108.05877 -44.661361 -515.20979 0 1119400 -515.20991 -515.20991 14.545378 11.370212 23.036878 9.2290432 -515.20991 0 1119500 -515.20991 -515.20991 1.0397669 0.60924502 1.1912276 1.3188281 -515.20991 0 1119600 -515.20991 -515.20991 0.34702629 0.42545893 0.26006606 0.35555388 -515.20991 0 1119700 -515.20991 -515.20991 6.6467908e-05 0.00033929745 -8.393039e-05 -5.596334e-05 -515.20991 0 1119725 -515.20991 -515.20991 -5.8087852e-05 -0.00039538647 -5.6457262e-05 0.00027758017 -515.20991 0 Loop time of 1.07799 on 1 procs for 482 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.206774657 -515.209908884 -515.209908884 Force two-norm initial, final = 0.795619 4.17159e-07 Force max component initial, final = 0.746974 3.13302e-07 Final line search alpha, max atom move = 1 3.13302e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89969 | 0.89969 | 0.89969 | 0.0 | 83.46 Neigh | 0.075762 | 0.075762 | 0.075762 | 0.0 | 7.03 Comm | 0.015998 | 0.015998 | 0.015998 | 0.0 | 1.48 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.05 Other | | 0.08591 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1119725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119725 -515.28614 -515.28614 -322.93162 169.38826 -32.083775 -1106.0994 -515.28614 0 1119800 -515.2905 -515.2905 -21.999499 16.70315 -67.431198 -15.270448 -515.2905 0 1119900 -515.29054 -515.29054 3.4826484 4.4584801 8.316075 -2.3266099 -515.29054 0 1120000 -515.29054 -515.29054 0.078951804 0.24594211 -0.19156279 0.18247609 -515.29054 0 1120100 -515.29054 -515.29054 -0.00012571253 0.00041128798 -0.00039529985 -0.00039312571 -515.29054 0 1120118 -515.29054 -515.29054 -8.3041477e-05 -0.00017645001 2.8210671e-05 -0.00010088509 -515.29054 0 Loop time of 0.489561 on 1 procs for 393 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.286135746 -515.290539854 -515.290539854 Force two-norm initial, final = 0.935972 1.57276e-06 Force max component initial, final = 0.876524 4.12347e-07 Final line search alpha, max atom move = 1 4.12347e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39958 | 0.39958 | 0.39958 | 0.0 | 81.62 Neigh | 0.036948 | 0.036948 | 0.036948 | 0.0 | 7.55 Comm | 0.013198 | 0.013198 | 0.013198 | 0.0 | 2.70 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.09 Other | | 0.03929 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1120118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120118 -515.37676 -515.37676 -395.20705 145.05059 -77.448903 -1253.2228 -515.37676 0 1120200 -515.38257 -515.38257 -27.19884 -11.571117 -60.294473 -9.7309291 -515.38257 0 1120300 -515.38259 -515.38259 0.41860107 0.55771634 0.45670717 0.24137969 -515.38259 0 1120400 -515.38259 -515.38259 -0.92228991 -0.76472137 -0.21083511 -1.7913133 -515.38259 0 1120500 -515.38259 -515.38259 0.002317393 -0.003055566 0.0020987446 0.0079090004 -515.38259 0 1120600 -515.38259 -515.38259 0.00016328338 0.00011920908 0.00019874663 0.00017189444 -515.38259 0 1120615 -515.38259 -515.38259 -0.0020259183 -0.0015067342 -0.0021051982 -0.0024658224 -515.38259 0 Loop time of 0.56951 on 1 procs for 497 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 = -515.376757744 -515.382587821 -515.382587821 Force two-norm initial, final = 1.05824 2.85601e-06 Force max component initial, final = 0.992823 1.95361e-06 Final line search alpha, max atom move = 1 1.95361e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46988 | 0.46988 | 0.46988 | 0.0 | 82.51 Neigh | 0.033815 | 0.033815 | 0.033815 | 0.0 | 5.94 Comm | 0.016714 | 0.016714 | 0.016714 | 0.0 | 2.93 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.10 Other | | 0.04846 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1120615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120615 -515.47791 -515.47791 -485.39941 72.269719 -94.469338 -1433.9986 -515.47791 0 1120700 -515.48494 -515.48494 10.023506 -43.146623 18.022289 55.194852 -515.48494 0 1120800 -515.48503 -515.48503 3.7714449 2.6334355 6.806715 1.8741842 -515.48503 0 1120900 -515.48503 -515.48503 -1.7217385 3.1835445 -5.6341291 -2.714631 -515.48503 0 1121000 -515.48503 -515.48503 -0.037909625 -0.10964893 0.032317815 -0.036397763 -515.48503 0 1121100 -515.48503 -515.48503 -0.001325881 0.0031666259 -0.0046740539 -0.002470215 -515.48503 0 1121173 -515.48503 -515.48503 2.1769333e-05 2.5428363e-05 0.00013723852 -9.7358887e-05 -515.48503 0 Loop time of 0.643118 on 1 procs for 558 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.477913366 -515.485033005 -515.485033005 Force two-norm initial, final = 1.20152 1.92139e-07 Force max component initial, final = 1.13564 1.08646e-07 Final line search alpha, max atom move = 1 1.08646e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52139 | 0.52139 | 0.52139 | 0.0 | 81.07 Neigh | 0.045255 | 0.045255 | 0.045255 | 0.0 | 7.04 Comm | 0.019082 | 0.019082 | 0.019082 | 0.0 | 2.97 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.09 Other | | 0.05669 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1121173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121173 -515.5864 -515.5864 -586.99856 33.171141 -75.241987 -1718.9248 -515.5864 0 1121200 -515.59419 -515.59419 5.6948887 24.60945 94.402732 -101.92752 -515.59419 0 1121300 -515.59543 -515.59543 17.542717 1.710721 43.685238 7.2321923 -515.59543 0 1121400 -515.59548 -515.59548 0.20846003 0.53873728 -1.0198434 1.1064862 -515.59548 0 1121500 -515.59548 -515.59548 -0.97151886 -0.74973902 -0.6350542 -1.5297634 -515.59548 0 1121600 -515.59548 -515.59548 0.66883009 0.24372565 1.4006888 0.3620758 -515.59548 0 1121700 -515.59548 -515.59548 0.26887865 0.33041345 0.30155905 0.17466345 -515.59548 0 1121800 -515.59548 -515.59548 0.14998875 0.024567975 0.22493515 0.20046312 -515.59548 0 1121900 -515.59548 -515.59548 0.0083924628 0.004050117 0.011698163 0.0094291079 -515.59548 0 1122000 -515.59548 -515.59548 0.00014725226 0.00028813495 0.00048667703 -0.0003330552 -515.59548 0 1122072 -515.59548 -515.59548 7.4083182e-06 7.9774258e-06 8.4489421e-06 5.7985868e-06 -515.59548 0 Loop time of 1.26042 on 1 procs for 899 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.58640323 -515.595481697 -515.595481697 Force two-norm initial, final = 1.42217 1.40884e-08 Force max component initial, final = 1.36075 6.6855e-09 Final line search alpha, max atom move = 1 6.6855e-09 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.009 | 1.009 | 1.009 | 0.0 | 80.05 Neigh | 0.069967 | 0.069967 | 0.069967 | 0.0 | 5.55 Comm | 0.061555 | 0.061555 | 0.061555 | 0.0 | 4.88 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.08 Other | | 0.1187 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1122072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122072 -515.69819 -515.69819 -557.65531 35.390647 -43.849153 -1664.5074 -515.69819 0 1122100 -515.70562 -515.70562 76.273466 183.26709 79.825785 -34.272474 -515.70562 0 1122200 -515.70661 -515.70661 3.2162905 5.6941428 -3.4841739 7.4389025 -515.70661 0 1122300 -515.70663 -515.70663 7.7425136 11.155258 18.697399 -6.6251164 -515.70663 0 1122400 -515.70663 -515.70663 -1.0272019 -0.40095206 -1.2817949 -1.3988586 -515.70663 0 1122500 -515.70663 -515.70663 -0.073083146 -0.075629398 -0.054818817 -0.088801223 -515.70663 0 1122600 -515.70663 -515.70663 -0.005346743 -0.01249544 -0.00019343202 -0.0033513569 -515.70663 0 1122700 -515.70663 -515.70663 -0.00078889262 -0.0020831536 0.00044007704 -0.00072360129 -515.70663 0 1122703 -515.70663 -515.70663 -0.00093234294 -0.001452234 -0.0004955159 -0.00084927886 -515.70663 0 Loop time of 0.699243 on 1 procs for 631 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 = -515.698194828 -515.706628675 -515.706628675 Force two-norm initial, final = 1.37693 1.41246e-06 Force max component initial, final = 1.31707 1.14846e-06 Final line search alpha, max atom move = 1 1.14846e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58033 | 0.58033 | 0.58033 | 0.0 | 82.99 Neigh | 0.036861 | 0.036861 | 0.036861 | 0.0 | 5.27 Comm | 0.020679 | 0.020679 | 0.020679 | 0.0 | 2.96 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.10 Other | | 0.06056 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1122703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122703 -515.80042 -515.80042 -477.39246 13.926062 0.65987977 -1446.7633 -515.80042 0 1122800 -515.8067 -515.8067 -4.6876701 -46.981371 66.658818 -33.740457 -515.8067 0 1122900 -515.80681 -515.80681 4.5073369 12.119121 -4.0016979 5.4045879 -515.80681 0 1123000 -515.80682 -515.80682 0.48975121 0.43464272 0.28255134 0.75205955 -515.80682 0 1123100 -515.80682 -515.80682 0.88003307 0.97004934 1.6429499 0.027099964 -515.80682 0 1123200 -515.80682 -515.80682 0.011667903 -0.098786517 0.069084118 0.064706109 -515.80682 0 1123300 -515.80682 -515.80682 -0.009609552 -0.011200688 -0.036457961 0.018829993 -515.80682 0 1123400 -515.80682 -515.80682 -0.0023213699 -0.0012265838 -0.001729649 -0.004007877 -515.80682 0 1123500 -515.80682 -515.80682 2.1914976e-08 9.5982603e-09 -1.3285635e-09 5.7475233e-08 -515.80682 0 1123525 -515.80682 -515.80682 -5.9231659e-09 -1.1180366e-08 -1.0898821e-08 4.3096897e-09 -515.80682 0 Loop time of 1.03397 on 1 procs for 822 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.800418977 -515.806821254 -515.806821254 Force two-norm initial, final = 1.19794 3.0226e-11 Force max component initial, final = 1.14431 8.83885e-12 Final line search alpha, max atom move = 1 8.83885e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84624 | 0.84624 | 0.84624 | 0.0 | 81.84 Neigh | 0.061726 | 0.061726 | 0.061726 | 0.0 | 5.97 Comm | 0.026954 | 0.026954 | 0.026954 | 0.0 | 2.61 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.08 Other | | 0.09804 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 133 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 : 1123525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123525 -515.87981 -515.87981 -359.11005 -39.986218 58.450703 -1095.7946 -515.87981 0 1123600 -515.8834 -515.8834 -1.9410767 5.9952436 -22.594649 10.776175 -515.8834 0 1123700 -515.88345 -515.88345 -0.96256659 4.5751542 -1.2200251 -6.2428288 -515.88345 0 1123800 -515.88345 -515.88345 -0.12268648 -0.21379324 0.2316428 -0.38590899 -515.88345 0 1123900 -515.88345 -515.88345 -0.007662461 -0.22249484 0.1610452 0.038462252 -515.88345 0 1123964 -515.88345 -515.88345 -0.00031835493 0.0016107974 0.0039263031 -0.0064921653 -515.88345 0 Loop time of 0.658243 on 1 procs for 439 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.879810029 -515.883447121 -515.883447121 Force two-norm initial, final = 0.909652 6.15174e-06 Force max component initial, final = 0.866426 5.13388e-06 Final line search alpha, max atom move = 1 5.13388e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55419 | 0.55419 | 0.55419 | 0.0 | 84.19 Neigh | 0.028313 | 0.028313 | 0.028313 | 0.0 | 4.30 Comm | 0.030749 | 0.030749 | 0.030749 | 0.0 | 4.67 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.07 Other | | 0.04442 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1123964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123964 -515.9247 -515.9247 -205.65698 -115.94063 125.75519 -626.7855 -515.9247 0 1124000 -515.92576 -515.92576 12.455186 49.017268 33.91392 -45.56563 -515.92576 0 1124100 -515.92585 -515.92585 -0.85067683 -4.2817232 6.1895619 -4.4598692 -515.92585 0 1124200 -515.92585 -515.92585 -1.8467029 2.1592219 -2.4770889 -5.2222418 -515.92585 0 1124300 -515.92585 -515.92585 -0.095362745 0.22418101 -0.045059017 -0.46521023 -515.92585 0 1124400 -515.92585 -515.92585 -0.0023927344 -0.0017493312 -0.0020959214 -0.0033329507 -515.92585 0 1124408 -515.92585 -515.92585 -0.0068654403 -0.001044914 -0.011914216 -0.0076371904 -515.92585 0 Loop time of 0.667475 on 1 procs for 444 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.924701659 -515.925851514 -515.925851514 Force two-norm initial, final = 0.536127 1.12507e-05 Force max component initial, final = 0.49547 9.41625e-06 Final line search alpha, max atom move = 1 9.41625e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55714 | 0.55714 | 0.55714 | 0.0 | 83.47 Neigh | 0.035633 | 0.035633 | 0.035633 | 0.0 | 5.34 Comm | 0.01525 | 0.01525 | 0.01525 | 0.0 | 2.28 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.07 Other | | 0.05885 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1124408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124408 -515.92964 -515.92964 -104.4562 -265.39502 87.836441 -135.81003 -515.92964 0 1124500 -515.92969 -515.92969 -0.77325634 -1.3601881 -0.40836863 -0.55121223 -515.92969 0 1124600 -515.92969 -515.92969 -0.31303444 -0.46590033 -0.011456109 -0.46174688 -515.92969 0 1124700 -515.92969 -515.92969 0.015067432 0.062324398 0.11107267 -0.12819477 -515.92969 0 1124788 -515.92969 -515.92969 -0.0010721264 0.036253563 -0.035887396 -0.0035825456 -515.92969 0 Loop time of 0.532376 on 1 procs for 380 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.929636256 -515.92969053 -515.92969053 Force two-norm initial, final = 0.247217 4.05775e-05 Force max component initial, final = 0.209765 2.86555e-05 Final line search alpha, max atom move = 1 2.86555e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47226 | 0.47226 | 0.47226 | 0.0 | 88.71 Neigh | 0.0084205 | 0.0084205 | 0.0084205 | 0.0 | 1.58 Comm | 0.012158 | 0.012158 | 0.012158 | 0.0 | 2.28 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.08 Other | | 0.03905 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1124788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124788 -515.89735 -515.89735 71.013701 -322.28335 151.81629 383.50817 -515.89735 0 1124800 -515.89777 -515.89777 4.2520393 -6.5571608 1.182803 18.130476 -515.89777 0 1124900 -515.89786 -515.89786 -1.2033191 -0.97161683 -1.7017059 -0.93663467 -515.89786 0 1125000 -515.89786 -515.89786 -0.095438791 0.046502778 -0.29741048 -0.035408673 -515.89786 0 1125100 -515.89786 -515.89786 -0.12911065 -0.25065752 -0.14436537 0.0076909355 -515.89786 0 1125200 -515.89786 -515.89786 -0.0012240168 -0.022711516 0.060832487 -0.041793021 -515.89786 0 1125236 -515.89786 -515.89786 0.00027284254 -0.0020234882 0.0016512169 0.0011907989 -515.89786 0 Loop time of 0.517396 on 1 procs for 448 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 = -515.897350512 -515.897864032 -515.897864032 Force two-norm initial, final = 0.427365 2.89697e-06 Force max component initial, final = 0.303102 1.5996e-06 Final line search alpha, max atom move = 1 1.5996e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43879 | 0.43879 | 0.43879 | 0.0 | 84.81 Neigh | 0.01413 | 0.01413 | 0.01413 | 0.0 | 2.73 Comm | 0.015235 | 0.015235 | 0.015235 | 0.0 | 2.94 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.11 Other | | 0.04856 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1125236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125236 -515.83625 -515.83625 223.9168 -342.39133 201.65316 812.48858 -515.83625 0 1125300 -515.83824 -515.83824 19.589829 27.886088 24.92417 5.9592279 -515.83824 0 1125400 -515.83828 -515.83828 0.59420205 0.49134162 0.53360257 0.75766197 -515.83828 0 1125500 -515.83828 -515.83828 -0.72703735 -1.4126795 0.39824827 -1.1666809 -515.83828 0 1125600 -515.83828 -515.83828 0.26286659 -0.52896725 -0.74848978 2.0660568 -515.83828 0 1125700 -515.83828 -515.83828 -0.00045284659 0.0028201854 -0.0028215691 -0.0013571561 -515.83828 0 1125800 -515.83828 -515.83828 0.00013413655 0.00041387493 0.0011574806 -0.0011689459 -515.83828 0 1125900 -515.83828 -515.83828 0.00012817801 -2.6927242e-06 0.00027689291 0.00011033383 -515.83828 0 1126000 -515.83828 -515.83828 -1.0294904e-09 3.8301584e-10 8.8764838e-08 -9.2236325e-08 -515.83828 0 1126062 -515.83828 -515.83828 -3.9119406e-09 -7.9352822e-09 -5.0499327e-09 1.2493931e-09 -515.83828 0 Loop time of 1.06797 on 1 procs for 826 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.836246298 -515.83828269 -515.83828269 Force two-norm initial, final = 0.747214 1.29209e-11 Force max component initial, final = 0.642175 6.2741e-12 Final line search alpha, max atom move = 1 6.2741e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91851 | 0.91851 | 0.91851 | 0.0 | 86.01 Neigh | 0.02863 | 0.02863 | 0.02863 | 0.0 | 2.68 Comm | 0.028475 | 0.028475 | 0.028475 | 0.0 | 2.67 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.10 Other | | 0.09116 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126062 -515.75849 -515.75849 333.31757 -326.62289 226.22045 1100.3552 -515.75849 0 1126100 -515.76187 -515.76187 11.48778 10.599403 89.72176 -65.857823 -515.76187 0 1126200 -515.76204 -515.76204 3.8967759 6.2200882 -1.761039 7.2312785 -515.76204 0 1126300 -515.76205 -515.76205 0.55799233 0.064346615 1.2731528 0.3364776 -515.76205 0 1126400 -515.76205 -515.76205 0.72875535 1.1275036 1.7435865 -0.68482403 -515.76205 0 1126500 -515.76205 -515.76205 -0.040871972 -0.029541923 -0.050989418 -0.042084574 -515.76205 0 1126600 -515.76205 -515.76205 -0.0001249547 -0.00025780193 0.00036731063 -0.00048437279 -515.76205 0 1126690 -515.76205 -515.76205 0.00057701397 0.00065928438 0.00081220995 0.00025954757 -515.76205 0 Loop time of 0.802113 on 1 procs for 628 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.758494638 -515.762045395 -515.762045395 Force two-norm initial, final = 0.968853 8.74275e-07 Force max component initial, final = 0.869827 6.42136e-07 Final line search alpha, max atom move = 1 6.42136e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65831 | 0.65831 | 0.65831 | 0.0 | 82.07 Neigh | 0.040024 | 0.040024 | 0.040024 | 0.0 | 4.99 Comm | 0.022327 | 0.022327 | 0.022327 | 0.0 | 2.78 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.09 Other | | 0.0806 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126690 -515.82558 -515.82558 -360.27193 -76.242083 -30.645322 -973.92838 -515.82558 0 1126700 -515.82786 -515.82786 -81.453898 -40.525078 47.556302 -251.39292 -515.82786 0 1126800 -515.82843 -515.82843 26.421227 53.091764 88.037776 -61.865859 -515.82843 0 1126900 -515.82845 -515.82845 1.9580588 1.1091363 2.338671 2.426369 -515.82845 0 1127000 -515.82845 -515.82845 0.37951832 0.33587955 -0.131687 0.93436241 -515.82845 0 1127100 -515.82845 -515.82845 -0.032173015 -0.031579458 -0.029819865 -0.03511972 -515.82845 0 1127122 -515.82845 -515.82845 -0.0029252299 0.00059333221 -0.0033884783 -0.0059805435 -515.82845 0 Loop time of 0.558418 on 1 procs for 432 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 = -515.825576934 -515.828449579 -515.828449579 Force two-norm initial, final = 0.810799 1.22144e-05 Force max component initial, final = 0.770054 4.72892e-06 Final line search alpha, max atom move = 1 4.72892e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43974 | 0.43974 | 0.43974 | 0.0 | 78.75 Neigh | 0.051688 | 0.051688 | 0.051688 | 0.0 | 9.26 Comm | 0.017797 | 0.017797 | 0.017797 | 0.0 | 3.19 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.12 Other | | 0.04842 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 95 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 : 1127122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127122 -515.74779 -515.74779 370.69403 -308.14283 277.79795 1142.427 -515.74779 0 1127200 -515.75147 -515.75147 7.8493756 9.7052687 5.2544432 8.588415 -515.75147 0 1127300 -515.75153 -515.75153 4.5644881 2.714738 7.5135335 3.4651929 -515.75153 0 1127400 -515.75153 -515.75153 -0.88445375 -0.26126318 -1.6825298 -0.70956825 -515.75153 0 1127500 -515.75154 -515.75154 -0.45402358 -0.50233273 -0.49128147 -0.36845654 -515.75154 0 1127565 -515.75154 -515.75154 0.00060925246 -0.012283498 -0.0013738462 0.015485101 -515.75154 0 Loop time of 0.54872 on 1 procs for 443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.74779209 -515.751535268 -515.751535268 Force two-norm initial, final = 1.00552 4.06906e-05 Force max component initial, final = 0.903064 1.22394e-05 Final line search alpha, max atom move = 1 1.22394e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4461 | 0.4461 | 0.4461 | 0.0 | 81.30 Neigh | 0.037332 | 0.037332 | 0.037332 | 0.0 | 6.80 Comm | 0.016745 | 0.016745 | 0.016745 | 0.0 | 3.05 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.11 Other | | 0.04787 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1127565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127565 -515.67141 -515.67141 409.42336 -223.9526 260.93141 1191.2913 -515.67141 0 1127600 -515.67507 -515.67507 -9.3809745 -17.815164 -27.278535 16.950776 -515.67507 0 1127700 -515.67537 -515.67537 -1.2200813 -1.6202614 -1.1994448 -0.84053777 -515.67537 0 1127800 -515.67537 -515.67537 1.6846604 1.845781 1.5466253 1.661575 -515.67537 0 1127900 -515.67537 -515.67537 0.011900892 0.014825373 0.010423229 0.010454073 -515.67537 0 1128000 -515.67537 -515.67537 9.2987923e-08 2.8243493e-05 -2.8762528e-05 7.979984e-07 -515.67537 0 1128084 -515.67537 -515.67537 -3.1182462e-08 -5.2570236e-08 1.7769136e-08 -5.8746287e-08 -515.67537 0 Loop time of 0.615344 on 1 procs for 519 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 = -515.671411583 -515.675370932 -515.675370932 Force two-norm initial, final = 1.02624 6.6014e-11 Force max component initial, final = 0.941915 4.64451e-11 Final line search alpha, max atom move = 1 4.64451e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51057 | 0.51057 | 0.51057 | 0.0 | 82.97 Neigh | 0.031668 | 0.031668 | 0.031668 | 0.0 | 5.15 Comm | 0.018218 | 0.018218 | 0.018218 | 0.0 | 2.96 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.11 Other | | 0.05413 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1128084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128084 -515.604 -515.604 421.29688 -110.33055 234.21956 1140.0016 -515.604 0 1128100 -515.60698 -515.60698 145.14321 175.55977 103.29301 156.57685 -515.60698 0 1128200 -515.60752 -515.60752 -8.4308208 0.91001217 -9.2331067 -16.969368 -515.60752 0 1128300 -515.60754 -515.60754 -0.14353169 -0.20462401 -0.099331925 -0.12663912 -515.60754 0 1128400 -515.60754 -515.60754 -0.38090256 -0.60912342 -0.30193869 -0.23164558 -515.60754 0 1128500 -515.60754 -515.60754 -0.41772962 -0.65922661 0.07954351 -0.67350575 -515.60754 0 1128600 -515.60754 -515.60754 -0.0013250073 0.00050819055 -0.00059534988 -0.0038878627 -515.60754 0 1128607 -515.60754 -515.60754 0.0071608689 0.004727291 0.0078575051 0.0088978106 -515.60754 0 Loop time of 0.760121 on 1 procs for 523 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.603996025 -515.607544772 -515.607544772 Force two-norm initial, final = 0.967095 1.32693e-05 Force max component initial, final = 0.901604 7.03678e-06 Final line search alpha, max atom move = 1 7.03678e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.623 | 0.623 | 0.623 | 0.0 | 81.96 Neigh | 0.044922 | 0.044922 | 0.044922 | 0.0 | 5.91 Comm | 0.020458 | 0.020458 | 0.020458 | 0.0 | 2.69 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.08 Other | | 0.07097 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 81 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 : 1128607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128607 -515.54963 -515.54963 342.28879 -126.30288 176.92865 976.2406 -515.54963 0 1128700 -515.55214 -515.55214 -3.6430318 12.218737 -9.5237256 -13.624107 -515.55214 0 1128800 -515.55216 -515.55216 0.11271806 0.07920445 0.16333251 0.095617233 -515.55216 0 1128900 -515.55216 -515.55216 -0.68923792 -0.56110321 -0.52188715 -0.98472339 -515.55216 0 1129000 -515.55216 -515.55216 -0.0050253213 -0.0092224657 -0.0055812491 -0.00027224915 -515.55216 0 1129084 -515.55216 -515.55216 -0.00013481396 -0.0018627102 0.0010507336 0.00040753472 -515.55216 0 Loop time of 0.613662 on 1 procs for 477 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.549629025 -515.552157359 -515.552157359 Force two-norm initial, final = 0.825376 1.74754e-06 Force max component initial, final = 0.772307 1.47403e-06 Final line search alpha, max atom move = 1 1.47403e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4974 | 0.4974 | 0.4974 | 0.0 | 81.05 Neigh | 0.036069 | 0.036069 | 0.036069 | 0.0 | 5.88 Comm | 0.016838 | 0.016838 | 0.016838 | 0.0 | 2.74 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.09 Other | | 0.06274 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1129084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129084 -515.50866 -515.50866 296.31808 -46.924522 134.75629 801.12248 -515.50866 0 1129100 -515.51008 -515.51008 -43.049924 -57.682935 -71.794015 0.32717895 -515.51008 0 1129200 -515.5103 -515.5103 -3.7928594 -9.2786581 0.85230833 -2.9522285 -515.5103 0 1129300 -515.5103 -515.5103 0.97593569 1.5673453 -0.064602678 1.4250644 -515.5103 0 1129400 -515.5103 -515.5103 0.44464677 -0.044357375 1.1169441 0.2613536 -515.5103 0 1129500 -515.5103 -515.5103 -0.011333111 -0.077150788 -0.094244757 0.13739621 -515.5103 0 1129600 -515.5103 -515.5103 -0.0069728536 -0.0087308283 -0.0072000831 -0.0049876493 -515.5103 0 1129655 -515.5103 -515.5103 0.0011517721 -0.00090807543 0.0041683259 0.00019506583 -515.5103 0 Loop time of 0.671649 on 1 procs for 571 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 = -515.508661538 -515.51030225 -515.51030225 Force two-norm initial, final = 0.669712 3.45016e-06 Force max component initial, final = 0.633919 3.29904e-06 Final line search alpha, max atom move = 1 3.29904e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56227 | 0.56227 | 0.56227 | 0.0 | 83.71 Neigh | 0.027919 | 0.027919 | 0.027919 | 0.0 | 4.16 Comm | 0.019779 | 0.019779 | 0.019779 | 0.0 | 2.94 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.10 Other | | 0.06084 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129655 -515.48302 -515.48302 246.42743 36.425138 97.020476 605.83667 -515.48302 0 1129700 -515.48383 -515.48383 9.5987415 10.020187 0.96718892 17.808848 -515.48383 0 1129800 -515.48389 -515.48389 -0.052506455 1.4496176 -4.9973657 3.3902287 -515.48389 0 1129900 -515.48389 -515.48389 -0.42233726 0.88106419 -0.74991664 -1.3981593 -515.48389 0 1130000 -515.48389 -515.48389 1.0412717 1.9291917 0.61552417 0.57909913 -515.48389 0 1130100 -515.48389 -515.48389 -0.22972395 -0.25600335 -0.14506738 -0.2881011 -515.48389 0 1130200 -515.48389 -515.48389 -0.0017726877 -0.0010448373 -0.00010365543 -0.0041695702 -515.48389 0 1130300 -515.48389 -515.48389 -1.6149411e-06 -7.697541e-07 -3.6950652e-07 -3.7055626e-06 -515.48389 0 1130400 -515.48389 -515.48389 1.8658533e-07 3.5016353e-07 -1.9531866e-07 4.0491114e-07 -515.48389 0 1130500 -515.48389 -515.48389 -3.0956002e-08 -5.1880221e-08 -2.4667642e-08 -1.6320144e-08 -515.48389 0 1130526 -515.48389 -515.48389 -1.1230696e-08 -1.882449e-08 -1.099979e-08 -3.8678088e-09 -515.48389 0 Loop time of 1.00258 on 1 procs for 871 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 = -515.483024753 -515.483894263 -515.483894263 Force two-norm initial, final = 0.50315 1.9693e-11 Force max component initial, final = 0.47949 1.49011e-11 Final line search alpha, max atom move = 1 1.49011e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85057 | 0.85057 | 0.85057 | 0.0 | 84.84 Neigh | 0.030419 | 0.030419 | 0.030419 | 0.0 | 3.03 Comm | 0.028983 | 0.028983 | 0.028983 | 0.0 | 2.89 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.10 Other | | 0.09143 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1130526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130526 -515.47143 -515.47143 112.99422 -38.790091 46.942567 330.83019 -515.47143 0 1130600 -515.47166 -515.47166 1.4983071 -21.288438 16.637053 9.1463064 -515.47166 0 1130700 -515.47166 -515.47166 0.065238255 0.12101412 -0.70569076 0.7803914 -515.47166 0 1130800 -515.47166 -515.47166 -0.030971202 0.01403106 0.20616885 -0.31311352 -515.47166 0 1130900 -515.47166 -515.47166 -0.0020950227 -4.962676e-05 -0.0037547121 -0.0024807292 -515.47166 0 1130904 -515.47166 -515.47166 -0.046618516 0.0018499531 -0.020039488 -0.12166601 -515.47166 0 Loop time of 0.510909 on 1 procs for 378 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.471428663 -515.471663118 -515.471663118 Force two-norm initial, final = 0.272746 9.96467e-05 Force max component initial, final = 0.26188 9.63067e-05 Final line search alpha, max atom move = 1 9.63067e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43442 | 0.43442 | 0.43442 | 0.0 | 85.03 Neigh | 0.02329 | 0.02329 | 0.02329 | 0.0 | 4.56 Comm | 0.013254 | 0.013254 | 0.013254 | 0.0 | 2.59 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.08 Other | | 0.03943 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130904 -515.47283 -515.47283 32.309973 29.818763 -0.91957004 68.030725 -515.47283 0 1131000 -515.47284 -515.47284 0.68218851 0.51833492 3.0082128 -1.4799822 -515.47284 0 1131100 -515.47284 -515.47284 0.057044537 0.010097113 0.072111992 0.088924504 -515.47284 0 1131200 -515.47284 -515.47284 0.036765403 -0.022165684 0.057561993 0.074899902 -515.47284 0 1131225 -515.47284 -515.47284 -0.024367785 -0.032338335 -0.029984421 -0.010780598 -515.47284 0 Loop time of 0.365217 on 1 procs for 321 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.472833601 -515.47283894 -515.47283894 Force two-norm initial, final = 0.0592265 4.22114e-05 Force max component initial, final = 0.0538568 2.56011e-05 Final line search alpha, max atom move = 1 2.56011e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31809 | 0.31809 | 0.31809 | 0.0 | 87.10 Neigh | 0.0031252 | 0.0031252 | 0.0031252 | 0.0 | 0.86 Comm | 0.0099516 | 0.0099516 | 0.0099516 | 0.0 | 2.72 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.11 Other | | 0.03357 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131225 -515.48666 -515.48666 -75.7846 73.410505 -52.301145 -248.46316 -515.48666 0 1131300 -515.48685 -515.48685 3.4158005 -6.4440592 14.022508 2.6689529 -515.48685 0 1131400 -515.48686 -515.48686 0.19422622 0.2191866 0.37779136 -0.014299302 -515.48686 0 1131500 -515.48686 -515.48686 0.546794 0.45598953 0.50018554 0.68420692 -515.48686 0 1131600 -515.48686 -515.48686 -0.054757519 -0.1378863 0.047509454 -0.073895706 -515.48686 0 1131700 -515.48686 -515.48686 -0.0017527947 -0.0020240864 -0.0015900624 -0.0016442353 -515.48686 0 1131730 -515.48686 -515.48686 -0.0001655843 -0.00018478223 -0.0001533232 -0.00015864748 -515.48686 0 Loop time of 0.691401 on 1 procs for 505 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.48665611 -515.486858237 -515.486858237 Force two-norm initial, final = 0.219039 2.45594e-07 Force max component initial, final = 0.196701 1.46273e-07 Final line search alpha, max atom move = 1 1.46273e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58546 | 0.58546 | 0.58546 | 0.0 | 84.68 Neigh | 0.019035 | 0.019035 | 0.019035 | 0.0 | 2.75 Comm | 0.016936 | 0.016936 | 0.016936 | 0.0 | 2.45 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.09 Other | | 0.06922 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131730 -515.51413 -515.51413 -198.32624 -23.21907 -90.977279 -480.78238 -515.51413 0 1131800 -515.5149 -515.5149 6.3147244 4.6541523 5.1936356 9.0963852 -515.5149 0 1131900 -515.51492 -515.51492 0.43885074 0.59757785 0.70445281 0.014521553 -515.51492 0 1132000 -515.51492 -515.51492 0.08014451 0.093532854 0.066077765 0.080822912 -515.51492 0 1132091 -515.51492 -515.51492 0.023387777 0.1049301 0.051202726 -0.085969494 -515.51492 0 Loop time of 0.44507 on 1 procs for 361 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 = -515.514131368 -515.514916943 -515.514916943 Force two-norm initial, final = 0.408503 0.00011783 Force max component initial, final = 0.380597 8.30529e-05 Final line search alpha, max atom move = 1 8.30529e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36203 | 0.36203 | 0.36203 | 0.0 | 81.34 Neigh | 0.031116 | 0.031116 | 0.031116 | 0.0 | 6.99 Comm | 0.013597 | 0.013597 | 0.013597 | 0.0 | 3.06 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.10 Other | | 0.03785 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132091 -515.55567 -515.55567 -225.81005 81.334677 -120.68852 -638.0763 -515.55567 0 1132100 -515.55682 -515.55682 6.1322854 20.556345 -31.253493 29.094004 -515.55682 0 1132200 -515.55708 -515.55708 13.674821 21.323559 -19.974565 39.67547 -515.55708 0 1132300 -515.55709 -515.55709 -1.6138502 -2.1801391 0.54327856 -3.2046902 -515.55709 0 1132400 -515.5571 -515.5571 -0.15781117 -0.18508736 -0.1605676 -0.12777855 -515.5571 0 1132500 -515.5571 -515.5571 0.0066830399 0.024620032 0.047513975 -0.052084887 -515.5571 0 1132600 -515.5571 -515.5571 0.00012136559 0.0023632162 0.0025012597 -0.0045003792 -515.5571 0 1132634 -515.5571 -515.5571 0.0046589077 -0.0041619979 0.00069418622 0.017444535 -515.5571 0 Loop time of 0.70028 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.55566546 -515.557095157 -515.557095157 Force two-norm initial, final = 0.546337 1.4353e-05 Force max component initial, final = 0.505039 1.38078e-05 Final line search alpha, max atom move = 1 1.38078e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55958 | 0.55958 | 0.55958 | 0.0 | 79.91 Neigh | 0.057149 | 0.057149 | 0.057149 | 0.0 | 8.16 Comm | 0.0218 | 0.0218 | 0.0218 | 0.0 | 3.11 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.10 Other | | 0.06094 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1132634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132634 -515.60918 -515.60918 -275.5136 115.49238 -159.36474 -782.66844 -515.60918 0 1132700 -515.61134 -515.61134 -0.76219161 -13.858419 15.311866 -3.7400216 -515.61134 0 1132800 -515.6114 -515.6114 2.3021574 -2.2639453 2.7684125 6.4020051 -515.6114 0 1132900 -515.6114 -515.6114 -0.25606391 -1.834408 0.85942738 0.20678893 -515.6114 0 1133000 -515.6114 -515.6114 -0.0078489064 -0.0054293486 -0.019824612 0.0017072415 -515.6114 0 1133100 -515.6114 -515.6114 -0.00021597319 -0.00025488675 0.00036908511 -0.00076211794 -515.6114 0 1133161 -515.6114 -515.6114 0.00012974447 0.00042861455 -0.00067889063 0.00063950947 -515.6114 0 Loop time of 0.713169 on 1 procs for 527 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.60917913 -515.611404251 -515.611404251 Force two-norm initial, final = 0.674293 8.31699e-07 Force max component initial, final = 0.619374 5.37143e-07 Final line search alpha, max atom move = 1 5.37143e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59394 | 0.59394 | 0.59394 | 0.0 | 83.28 Neigh | 0.039902 | 0.039902 | 0.039902 | 0.0 | 5.60 Comm | 0.019901 | 0.019901 | 0.019901 | 0.0 | 2.79 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.09 Other | | 0.05866 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1133161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133161 -515.67377 -515.67377 -320.61124 124.83134 -199.03862 -887.62644 -515.67377 0 1133200 -515.67655 -515.67655 -18.750493 75.181838 39.352394 -170.78571 -515.67655 0 1133300 -515.6767 -515.6767 -7.7841049 -2.2118277 -19.73748 -1.4030071 -515.6767 0 1133400 -515.67671 -515.67671 -6.2018601 -10.129479 -1.7014194 -6.7746814 -515.67671 0 1133500 -515.67671 -515.67671 -2.1406105 -3.4112064 -1.7544388 -1.2561864 -515.67671 0 1133600 -515.67671 -515.67671 0.2441227 0.83396021 -0.384438 0.28284589 -515.67671 0 1133700 -515.67671 -515.67671 0.3768106 -0.28630641 0.38966596 1.0270723 -515.67671 0 1133800 -515.67671 -515.67671 0.050569074 0.084059598 -0.039301235 0.10694886 -515.67671 0 1133900 -515.67671 -515.67671 0.020232008 0.011688487 0.030890057 0.018117479 -515.67671 0 1133951 -515.67671 -515.67671 -0.0011021419 -0.0016989824 -0.001640589 3.3145655e-05 -515.67671 0 Loop time of 1.08951 on 1 procs for 790 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.673766486 -515.676710829 -515.676710829 Force two-norm initial, final = 0.768168 3.03471e-06 Force max component initial, final = 0.70228 1.34377e-06 Final line search alpha, max atom move = 1 1.34377e-06 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90362 | 0.90362 | 0.90362 | 0.0 | 82.94 Neigh | 0.056077 | 0.056077 | 0.056077 | 0.0 | 5.15 Comm | 0.028413 | 0.028413 | 0.028413 | 0.0 | 2.61 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.09 Other | | 0.1003 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133951 -515.74477 -515.74477 -294.04381 226.40087 -215.23971 -893.29258 -515.74477 0 1134000 -515.74776 -515.74776 3.0331113 28.037199 12.07666 -31.014524 -515.74776 0 1134100 -515.74789 -515.74789 -0.015930359 0.12738093 0.52316017 -0.69833217 -515.74789 0 1134200 -515.74789 -515.74789 0.012373176 -0.15687248 0.37294965 -0.17895765 -515.74789 0 1134300 -515.74789 -515.74789 -0.00143759 -0.002873957 -0.0012470667 -0.00019174611 -515.74789 0 1134341 -515.74789 -515.74789 0.00401875 0.0027222061 0.0059140043 0.0034200396 -515.74789 0 Loop time of 0.671354 on 1 procs for 390 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.744774988 -515.747886098 -515.747886098 Force two-norm initial, final = 0.79177 5.88585e-06 Force max component initial, final = 0.706587 4.67714e-06 Final line search alpha, max atom move = 1 4.67714e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53921 | 0.53921 | 0.53921 | 0.0 | 80.32 Neigh | 0.053343 | 0.053343 | 0.053343 | 0.0 | 7.95 Comm | 0.013744 | 0.013744 | 0.013744 | 0.0 | 2.05 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.06 Other | | 0.06453 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1134341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134341 -515.81447 -515.81447 -241.19321 304.16922 -222.85459 -804.89426 -515.81447 0 1134400 -515.8171 -515.8171 0.11867277 5.5094647 8.6200426 -13.773489 -515.8171 0 1134500 -515.81724 -515.81724 -3.373709 -2.5773171 -2.8128091 -4.7310006 -515.81724 0 1134600 -515.81724 -515.81724 1.1810946 -0.3610112 2.1201302 1.7841646 -515.81724 0 1134700 -515.81724 -515.81724 0.13210387 1.0855635 -0.56208965 -0.12716224 -515.81724 0 1134800 -515.81724 -515.81724 0.10957901 0.22654284 0.031429556 0.070764649 -515.81724 0 1134900 -515.81724 -515.81724 0.00052787692 -0.0023559868 -0.0067801366 0.010719754 -515.81724 0 1134998 -515.81724 -515.81724 -0.0021215277 -0.022327866 0.031221137 -0.015257854 -515.81724 0 Loop time of 0.749354 on 1 procs for 657 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.81446969 -515.817240314 -515.817240314 Force two-norm initial, final = 0.74344 3.34403e-05 Force max component initial, final = 0.636517 2.46869e-05 Final line search alpha, max atom move = 1 2.46869e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61907 | 0.61907 | 0.61907 | 0.0 | 82.61 Neigh | 0.055178 | 0.055178 | 0.055178 | 0.0 | 7.36 Comm | 0.019041 | 0.019041 | 0.019041 | 0.0 | 2.54 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.09 Other | | 0.05528 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134998 -515.87479 -515.87479 -234.55143 309.27577 -224.42236 -788.50771 -515.87479 0 1135000 -515.87495 -515.87495 -119.11611 -201.55568 -151.18385 -4.6087876 -515.87495 0 1135100 -515.87698 -515.87698 -4.4691516 56.339364 -21.678056 -48.068763 -515.87698 0 1135200 -515.87704 -515.87704 -3.5328367 -1.9090535 -7.9272771 -0.7621794 -515.87704 0 1135300 -515.87704 -515.87704 0.90696713 3.0310072 0.81468174 -1.1247876 -515.87704 0 1135400 -515.87704 -515.87704 0.056193007 -0.018573079 0.15206078 0.035091324 -515.87704 0 1135500 -515.87704 -515.87704 -0.00068751237 -0.0014332609 -0.0014323809 0.00080310464 -515.87704 0 1135600 -515.87704 -515.87704 -3.7307018e-06 6.1127264e-05 -8.1705003e-05 9.3856328e-06 -515.87704 0 1135700 -515.87704 -515.87704 -2.2210575e-07 -3.081009e-07 -2.6885446e-07 -8.9361879e-08 -515.87704 0 1135705 -515.87704 -515.87704 3.4090982e-08 -6.9757249e-08 -1.0578209e-07 2.7781228e-07 -515.87704 0 Loop time of 0.772191 on 1 procs for 707 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 = -515.87479211 -515.877037622 -515.877037622 Force two-norm initial, final = 0.723209 2.51819e-10 Force max component initial, final = 0.623428 2.19673e-10 Final line search alpha, max atom move = 1 2.19673e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62064 | 0.62064 | 0.62064 | 0.0 | 80.37 Neigh | 0.065362 | 0.065362 | 0.065362 | 0.0 | 8.46 Comm | 0.023376 | 0.023376 | 0.023376 | 0.0 | 3.03 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.10 Other | | 0.06187 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 136 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135705 -515.91596 -515.91596 -125.45127 327.01583 -203.07949 -500.29015 -515.91596 0 1135800 -515.9168 -515.9168 -8.9894417 -13.35218 -6.1673931 -7.4487517 -515.9168 0 1135900 -515.91681 -515.91681 0.27400412 -0.2861494 1.1133541 -0.0051922915 -515.91681 0 1136000 -515.91681 -515.91681 -0.80735401 -1.683876 -0.85158555 0.11339957 -515.91681 0 1136100 -515.91681 -515.91681 0.0082137495 -0.077458847 0.058177186 0.043922909 -515.91681 0 1136166 -515.91681 -515.91681 0.0028058007 0.0025788121 0.0052947968 0.00054379332 -515.91681 0 Loop time of 0.481552 on 1 procs for 461 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 = -515.915959343 -515.916806147 -515.916806147 Force two-norm initial, final = 0.515236 6.61698e-06 Force max component initial, final = 0.395474 4.18553e-06 Final line search alpha, max atom move = 1 4.18553e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40362 | 0.40362 | 0.40362 | 0.0 | 83.82 Neigh | 0.023305 | 0.023305 | 0.023305 | 0.0 | 4.84 Comm | 0.014024 | 0.014024 | 0.014024 | 0.0 | 2.91 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.10 Other | | 0.04005 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136166 -515.92575 -515.92575 -13.585608 280.3873 -161.02121 -160.12291 -515.92575 0 1136200 -515.9258 -515.9258 0.6405305 0.4143134 -1.6047125 3.1119906 -515.9258 0 1136300 -515.92581 -515.92581 0.057105437 -0.6399223 0.63196906 0.17926956 -515.92581 0 1136400 -515.92581 -515.92581 0.087394523 0.30702 -0.053374052 0.0085376204 -515.92581 0 1136500 -515.92581 -515.92581 -0.10142635 -0.14584957 -0.056559719 -0.10186975 -515.92581 0 1136600 -515.92581 -515.92581 -0.016959438 -0.018626131 -0.016387177 -0.015865006 -515.92581 0 1136700 -515.92581 -515.92581 -4.6587221e-05 -4.0952613e-05 -5.2096861e-05 -4.6712188e-05 -515.92581 0 1136800 -515.92581 -515.92581 -9.4761674e-09 3.6751498e-09 7.0200784e-09 -3.912373e-08 -515.92581 0 1136820 -515.92581 -515.92581 -4.3266349e-08 -7.7448135e-08 -8.1971653e-08 2.9620742e-08 -515.92581 0 Loop time of 0.857835 on 1 procs for 654 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.92574549 -515.925808629 -515.925808629 Force two-norm initial, final = 0.285917 9.56465e-11 Force max component initial, final = 0.221622 6.47966e-11 Final line search alpha, max atom move = 1 6.47966e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74669 | 0.74669 | 0.74669 | 0.0 | 87.04 Neigh | 0.010518 | 0.010518 | 0.010518 | 0.0 | 1.23 Comm | 0.033251 | 0.033251 | 0.033251 | 0.0 | 3.88 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.08 Other | | 0.06659 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136820 -515.89788 -515.89788 178.98787 240.64524 -92.310612 388.62899 -515.89788 0 1136900 -515.89849 -515.89849 -5.543082 -10.723066 -5.2405533 -0.66562678 -515.89849 0 1137000 -515.8985 -515.8985 1.0556706 0.42594843 -2.0027578 4.7438211 -515.8985 0 1137100 -515.8985 -515.8985 -0.29387213 -1.7895526 0.21662387 0.69131234 -515.8985 0 1137200 -515.8985 -515.8985 0.0037487514 0.016913792 -0.05956882 0.053901282 -515.8985 0 1137300 -515.8985 -515.8985 -0.00070978247 -0.00011227725 -0.00070527663 -0.0013117935 -515.8985 0 1137400 -515.8985 -515.8985 0.00011656892 0.00011501189 0.00013221467 0.00010248019 -515.8985 0 1137471 -515.8985 -515.8985 -9.9875926e-06 -3.4002744e-05 -2.05602e-06 6.095986e-06 -515.8985 0 Loop time of 0.647315 on 1 procs for 651 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 = -515.897883573 -515.898495874 -515.898495874 Force two-norm initial, final = 0.388416 2.76278e-08 Force max component initial, final = 0.307174 2.68774e-08 Final line search alpha, max atom move = 1 2.68774e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55508 | 0.55508 | 0.55508 | 0.0 | 85.75 Neigh | 0.018053 | 0.018053 | 0.018053 | 0.0 | 2.79 Comm | 0.018348 | 0.018348 | 0.018348 | 0.0 | 2.83 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.10 Other | | 0.05509 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137471 -515.83335 -515.83335 302.85242 91.806727 -80.647917 897.39845 -515.83335 0 1137500 -515.83586 -515.83586 24.734497 30.76463 30.272708 13.166155 -515.83586 0 1137600 -515.83606 -515.83606 -1.5852217 -0.19466288 -0.17789676 -4.3831055 -515.83606 0 1137700 -515.83606 -515.83606 2.3276239 1.6151504 2.3311321 3.0365891 -515.83606 0 1137800 -515.83606 -515.83606 -0.02870177 -0.038289205 0.62944728 -0.67726338 -515.83606 0 1137900 -515.83606 -515.83606 0.013968578 0.066307003 0.027029223 -0.051430491 -515.83606 0 1137905 -515.83606 -515.83606 -0.00056942785 -0.00085145538 0.0011628049 -0.0020196331 -515.83606 0 Loop time of 0.45899 on 1 procs for 434 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 = -515.833352471 -515.836059984 -515.836059984 Force two-norm initial, final = 0.759411 7.09667e-06 Force max component initial, final = 0.70939 1.95445e-06 Final line search alpha, max atom move = 1 1.95445e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38536 | 0.38536 | 0.38536 | 0.0 | 83.96 Neigh | 0.021558 | 0.021558 | 0.021558 | 0.0 | 4.70 Comm | 0.013222 | 0.013222 | 0.013222 | 0.0 | 2.88 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.11 Other | | 0.03826 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137905 -515.74 -515.74 401.75391 -9.2752576 -47.156798 1261.6938 -515.74 0 1138000 -515.74548 -515.74548 6.7316363 -5.9405865 -1.0132932 27.148788 -515.74548 0 1138100 -515.74548 -515.74548 -3.4545651 -6.7048246 -1.5098236 -2.1490472 -515.74548 0 1138200 -515.74548 -515.74548 -0.93344293 -0.968857 -1.4815487 -0.34992306 -515.74548 0 1138300 -515.74548 -515.74548 0.010972417 -0.011439771 -0.013576212 0.057933233 -515.74548 0 1138400 -515.74548 -515.74548 0.0072078971 -0.0025333131 -0.0028571046 0.027014109 -515.74548 0 1138500 -515.74548 -515.74548 5.0376357e-05 0.00016058619 0.00013192626 -0.00014138338 -515.74548 0 1138537 -515.74548 -515.74548 -2.1367732e-05 -1.8882793e-05 -1.1130462e-05 -3.4089942e-05 -515.74548 0 Loop time of 0.639281 on 1 procs for 632 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 = -515.739996155 -515.745483611 -515.745483611 Force two-norm initial, final = 1.06164 8.92291e-08 Force max component initial, final = 0.997564 2.69499e-08 Final line search alpha, max atom move = 1 2.69499e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54148 | 0.54148 | 0.54148 | 0.0 | 84.70 Neigh | 0.025565 | 0.025565 | 0.025565 | 0.0 | 4.00 Comm | 0.018201 | 0.018201 | 0.018201 | 0.0 | 2.85 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.10 Other | | 0.0533 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1138537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138537 -515.63013 -515.63013 473.64671 -79.160618 -24.563542 1524.6643 -515.63013 0 1138600 -515.63782 -515.63782 -16.700548 -64.071851 -34.386198 48.356406 -515.63782 0 1138700 -515.63792 -515.63792 4.2550709 1.7621033 0.98424963 10.01886 -515.63792 0 1138800 -515.63792 -515.63792 3.1853937 3.6871719 1.5202091 4.3487999 -515.63792 0 1138900 -515.63792 -515.63792 0.18157663 0.17233642 1.2675096 -0.89511615 -515.63792 0 1139000 -515.63792 -515.63792 0.015116659 0.034504551 0.0019316089 0.0089138162 -515.63792 0 1139100 -515.63792 -515.63792 -8.9668424e-05 9.6719518e-05 -4.3972942e-06 -0.0003613275 -515.63792 0 1139200 -515.63792 -515.63792 -3.4674519e-06 -0.00010078112 6.4855033e-05 2.5523734e-05 -515.63792 0 1139235 -515.63792 -515.63792 1.9502056e-07 1.2309331e-06 6.9183787e-06 -7.5642501e-06 -515.63792 0 Loop time of 0.723866 on 1 procs for 698 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 = -515.63013345 -515.637922731 -515.637922731 Force two-norm initial, final = 1.28263 8.42346e-09 Force max component initial, final = 1.20583 5.98159e-09 Final line search alpha, max atom move = 1 5.98159e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61486 | 0.61486 | 0.61486 | 0.0 | 84.94 Neigh | 0.028941 | 0.028941 | 0.028941 | 0.0 | 4.00 Comm | 0.020325 | 0.020325 | 0.020325 | 0.0 | 2.81 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.10 Other | | 0.0589 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1139235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139235 -515.51558 -515.51558 538.38008 -107.23645 24.589757 1697.7869 -515.51558 0 1139300 -515.52449 -515.52449 16.573634 18.022572 55.140455 -23.442126 -515.52449 0 1139400 -515.52482 -515.52482 6.422571 11.840365 7.5974203 -0.1700719 -515.52482 0 1139500 -515.52482 -515.52482 -1.7166356 -7.0886598 1.3182077 0.62054522 -515.52482 0 1139600 -515.52482 -515.52482 -0.23627196 -0.36134724 -1.9943653 1.6468966 -515.52482 0 1139679 -515.52482 -515.52482 0.060391391 0.18269965 -0.031120069 0.029594596 -515.52482 0 Loop time of 0.474548 on 1 procs for 444 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.515583761 -515.524824341 -515.524824341 Force two-norm initial, final = 1.42475 0.000150048 Force max component initial, final = 1.34323 0.000144629 Final line search alpha, max atom move = 1 0.000144629 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36867 | 0.36867 | 0.36867 | 0.0 | 77.69 Neigh | 0.054742 | 0.054742 | 0.054742 | 0.0 | 11.54 Comm | 0.015107 | 0.015107 | 0.015107 | 0.0 | 3.18 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.09 Other | | 0.03551 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 128 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 : 1139679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139679 -515.40626 -515.40626 566.57722 -99.565883 62.034727 1737.2628 -515.40626 0 1139700 -515.41466 -515.41466 -72.795088 -95.814945 -152.25818 29.687862 -515.41466 0 1139800 -515.41557 -515.41557 -9.3365589 -6.1128653 -5.7945624 -16.102249 -515.41557 0 1139900 -515.41559 -515.41559 2.0848457 4.3210092 1.9230179 0.010510145 -515.41559 0 1140000 -515.41559 -515.41559 2.852331 2.9422374 4.7020678 0.91268769 -515.41559 0 1140100 -515.41559 -515.41559 -0.36727737 -0.41546928 0.091081733 -0.77744455 -515.41559 0 1140200 -515.41559 -515.41559 -0.001998506 -0.0028450965 -0.0019549552 -0.0011954663 -515.41559 0 1140300 -515.41559 -515.41559 -5.0605291e-05 0.00018239149 -0.00059138573 0.00025717837 -515.41559 0 1140400 -515.41559 -515.41559 2.8731745e-08 -1.6227119e-06 2.7486979e-06 -1.0397908e-06 -515.41559 0 1140500 -515.41559 -515.41559 -1.7162029e-08 -6.0415482e-09 -2.4219248e-08 -2.122529e-08 -515.41559 0 1140600 -515.41559 -515.41559 -1.7874783e-08 -3.7686693e-09 -8.4121222e-09 -4.1443557e-08 -515.41559 0 1140631 -515.41559 -515.41559 4.6180983e-09 7.8341055e-09 1.9376426e-09 4.082547e-09 -515.41559 0 Loop time of 0.964008 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 = -515.406258677 -515.41558926 -515.41558926 Force two-norm initial, final = 1.45456 8.72296e-12 Force max component initial, final = 1.37504 6.20419e-12 Final line search alpha, max atom move = 1 6.20419e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81586 | 0.81586 | 0.81586 | 0.0 | 84.63 Neigh | 0.039946 | 0.039946 | 0.039946 | 0.0 | 4.14 Comm | 0.027515 | 0.027515 | 0.027515 | 0.0 | 2.85 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.10 Other | | 0.07957 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 89 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140631 -515.30797 -515.30797 524.55599 -80.88712 64.70839 1589.8467 -515.30797 0 1140700 -515.31552 -515.31552 -15.629193 -35.825003 -11.79643 0.73385395 -515.31552 0 1140800 -515.31571 -515.31571 -3.2048834 -3.5955774 -2.0820832 -3.9369895 -515.31571 0 1140900 -515.31572 -515.31572 -3.1020055 -5.4040031 -1.5073874 -2.3946262 -515.31572 0 1141000 -515.31572 -515.31572 -5.2299519 -8.4410929 -1.9509788 -5.297784 -515.31572 0 1141100 -515.31572 -515.31572 0.098315006 0.24381102 0.017733862 0.033400131 -515.31572 0 1141200 -515.31572 -515.31572 0.073316883 0.14453265 -0.10560998 0.18102798 -515.31572 0 1141300 -515.31572 -515.31572 0.018142806 -0.012424173 0.0091102201 0.05774237 -515.31572 0 1141400 -515.31572 -515.31572 0.0031487234 0.0042548464 0.0053132459 -0.00012192214 -515.31572 0 1141401 -515.31572 -515.31572 -0.0062871472 -0.0041281504 -0.0084787844 -0.0062545068 -515.31572 0 Loop time of 0.797069 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.307973548 -515.315718167 -515.315718167 Force two-norm initial, final = 1.33326 1.09145e-05 Force max component initial, final = 1.25891 6.71632e-06 Final line search alpha, max atom move = 1 6.71632e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67337 | 0.67337 | 0.67337 | 0.0 | 84.48 Neigh | 0.034197 | 0.034197 | 0.034197 | 0.0 | 4.29 Comm | 0.022836 | 0.022836 | 0.022836 | 0.0 | 2.87 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.10 Other | | 0.06573 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141401 -515.22065 -515.22065 427.36193 -162.68095 38.568462 1406.1983 -515.22065 0 1141500 -515.22664 -515.22664 -31.955093 -77.29633 26.200463 -44.769411 -515.22664 0 1141600 -515.22668 -515.22668 -2.5628949 1.5827592 -5.3965196 -3.8749243 -515.22668 0 1141700 -515.22668 -515.22668 -1.6074527 -1.9130319 -2.4958075 -0.41351876 -515.22668 0 1141800 -515.22668 -515.22668 -0.20766789 -0.14226858 -0.16630678 -0.3144283 -515.22668 0 1141900 -515.22668 -515.22668 -0.16778843 -0.19130687 -0.032760452 -0.27929797 -515.22668 0 1142000 -515.22668 -515.22668 -0.27236365 -0.50002186 -0.17687421 -0.14019489 -515.22668 0 1142100 -515.22668 -515.22668 -0.3355825 0.013707645 -0.70582517 -0.31462998 -515.22668 0 1142200 -515.22668 -515.22668 0.040672506 -0.034659346 0.048604809 0.10807206 -515.22668 0 1142284 -515.22668 -515.22668 0.0011891198 0.0014072479 0.00093426776 0.0012258438 -515.22668 0 Loop time of 0.888843 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 = -515.220649398 -515.226681793 -515.226681793 Force two-norm initial, final = 1.18353 1.8359e-06 Force max component initial, final = 1.11392 1.11524e-06 Final line search alpha, max atom move = 1 1.11524e-06 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74904 | 0.74904 | 0.74904 | 0.0 | 84.27 Neigh | 0.039187 | 0.039187 | 0.039187 | 0.0 | 4.41 Comm | 0.026579 | 0.026579 | 0.026579 | 0.0 | 2.99 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.09 Other | | 0.07305 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1142284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142284 -515.14535 -515.14535 375.87259 -126.76874 34.331811 1220.0547 -515.14535 0 1142300 -515.14926 -515.14926 156.22483 384.42874 -61.167456 145.41319 -515.14926 0 1142400 -515.1499 -515.1499 -1.1272003 5.0440289 -1.6114656 -6.8141643 -515.1499 0 1142500 -515.1499 -515.1499 -0.14867363 -0.28749373 -0.030249026 -0.12827813 -515.1499 0 1142600 -515.1499 -515.1499 -0.03704828 -0.031903211 -0.041314364 -0.037927265 -515.1499 0 1142604 -515.1499 -515.1499 -0.0094170226 0.036639123 -0.016077735 -0.048812456 -515.1499 0 Loop time of 0.345854 on 1 procs for 320 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 = -515.145350505 -515.149904851 -515.149904851 Force two-norm initial, final = 1.02501 6.26344e-05 Force max component initial, final = 0.966793 3.86777e-05 Final line search alpha, max atom move = 1 3.86777e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28164 | 0.28164 | 0.28164 | 0.0 | 81.43 Neigh | 0.025063 | 0.025063 | 0.025063 | 0.0 | 7.25 Comm | 0.010471 | 0.010471 | 0.010471 | 0.0 | 3.03 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.09 Other | | 0.02829 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1142604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142604 -515.08405 -515.08405 286.27366 -104.2271 -22.857635 985.90572 -515.08405 0 1142700 -515.08703 -515.08703 0.52013158 21.155187 -16.144982 -3.4498101 -515.08703 0 1142800 -515.08704 -515.08704 -11.971997 -10.593128 -14.676199 -10.646664 -515.08704 0 1142900 -515.08704 -515.08704 -0.10665802 0.005006617 -0.055550309 -0.26943038 -515.08704 0 1143000 -515.08704 -515.08704 0.0072163075 0.0022418794 -0.010117508 0.029524551 -515.08704 0 1143001 -515.08704 -515.08704 -0.055291712 -0.065139633 -0.077604846 -0.023130657 -515.08704 0 Loop time of 0.426361 on 1 procs for 397 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 = -515.08404553 -515.087043408 -515.087043408 Force two-norm initial, final = 0.828105 8.25238e-05 Force max component initial, final = 0.781487 6.15298e-05 Final line search alpha, max atom move = 1 6.15298e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34273 | 0.34273 | 0.34273 | 0.0 | 80.38 Neigh | 0.036024 | 0.036024 | 0.036024 | 0.0 | 8.45 Comm | 0.013291 | 0.013291 | 0.013291 | 0.0 | 3.12 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.09 Other | | 0.03386 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143001 -515.03751 -515.03751 238.3578 -32.345743 -23.641958 771.06109 -515.03751 0 1143100 -515.03935 -515.03935 -16.040376 -39.256797 -9.0097158 0.14538402 -515.03935 0 1143200 -515.03936 -515.03936 -0.58612158 -0.84787781 0.15945968 -1.0699466 -515.03936 0 1143300 -515.03936 -515.03936 0.037410625 0.017334306 0.038188918 0.056708652 -515.03936 0 1143363 -515.03936 -515.03936 -0.016423933 -0.085269415 0.055295741 -0.019298125 -515.03936 0 Loop time of 0.392266 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.037509344 -515.03935716 -515.03935716 Force two-norm initial, final = 0.644809 8.23909e-05 Force max component initial, final = 0.611339 6.76206e-05 Final line search alpha, max atom move = 1 6.76206e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3267 | 0.3267 | 0.3267 | 0.0 | 83.28 Neigh | 0.020785 | 0.020785 | 0.020785 | 0.0 | 5.30 Comm | 0.011453 | 0.011453 | 0.011453 | 0.0 | 2.92 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.10 Other | | 0.03287 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143363 -515.00639 -515.00639 199.11355 56.566367 -17.615677 558.38995 -515.00639 0 1143400 -515.00731 -515.00731 8.1573497 20.338592 -16.110673 20.24413 -515.00731 0 1143500 -515.00737 -515.00737 0.52322671 0.32241979 0.89960577 0.34765457 -515.00737 0 1143600 -515.00737 -515.00737 -0.47713991 -0.049770677 -0.81307667 -0.56857238 -515.00737 0 1143700 -515.00737 -515.00737 -0.10533753 -0.048358861 -0.23237347 -0.035280244 -515.00737 0 1143800 -515.00737 -515.00737 0.00024292016 -0.0020387597 0.0035469886 -0.00077946835 -515.00737 0 1143840 -515.00737 -515.00737 2.8572179e-05 0.00029606422 -0.00014198113 -6.8366553e-05 -515.00737 0 Loop time of 0.539944 on 1 procs for 477 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 = -515.006385239 -515.007366134 -515.007366134 Force two-norm initial, final = 0.468584 5.61447e-07 Force max component initial, final = 0.442812 2.34816e-07 Final line search alpha, max atom move = 1 2.34816e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45404 | 0.45404 | 0.45404 | 0.0 | 84.09 Neigh | 0.02442 | 0.02442 | 0.02442 | 0.0 | 4.52 Comm | 0.015348 | 0.015348 | 0.015348 | 0.0 | 2.84 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.10 Other | | 0.0455 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1143840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143840 -514.98998 -514.98998 85.364403 -23.485753 -14.481545 294.06051 -514.98998 0 1143900 -514.99025 -514.99025 -23.05991 -24.705177 -26.753178 -17.721375 -514.99025 0 1144000 -514.99025 -514.99025 -0.056972644 0.0087036212 0.051505249 -0.2311268 -514.99025 0 1144100 -514.99025 -514.99025 -0.021589943 -0.086508453 0.030015305 -0.0082766815 -514.99025 0 1144200 -514.99025 -514.99025 -0.066080572 -0.0043735285 -0.020398752 -0.17346943 -514.99025 0 1144300 -514.99025 -514.99025 -0.00095358786 -0.0010479713 0.0057682 -0.0075809922 -514.99025 0 1144400 -514.99025 -514.99025 -2.1171924e-05 0.00014792606 -9.2059357e-05 -0.00011938248 -514.99025 0 1144500 -514.99025 -514.99025 -7.1334731e-07 -1.0488429e-06 -5.2903537e-07 -5.6216361e-07 -514.99025 0 1144551 -514.99025 -514.99025 -1.5207583e-08 -7.8405192e-09 -3.2519938e-08 -5.262293e-09 -514.99025 0 Loop time of 0.754396 on 1 procs for 711 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.989976714 -514.990254072 -514.990254072 Force two-norm initial, final = 0.246705 3.33582e-11 Force max component initial, final = 0.233233 2.57953e-11 Final line search alpha, max atom move = 1 2.57953e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65386 | 0.65386 | 0.65386 | 0.0 | 86.67 Neigh | 0.020686 | 0.020686 | 0.020686 | 0.0 | 2.74 Comm | 0.019783 | 0.019783 | 0.019783 | 0.0 | 2.62 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.10 Other | | 0.05923 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1144551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144551 -514.98581 -514.98581 15.866968 -7.9446576 -11.612509 67.15807 -514.98581 0 1144600 -514.98582 -514.98582 -0.78004372 -0.92461836 -1.05254 -0.36297275 -514.98582 0 1144700 -514.98582 -514.98582 -0.041707312 -0.051012659 -0.054188841 -0.019920437 -514.98582 0 1144800 -514.98582 -514.98582 -0.0031627379 -0.0065018288 -0.0032864185 0.00030003345 -514.98582 0 1144900 -514.98582 -514.98582 -5.3498651e-05 -0.00013155086 6.319951e-06 -3.5265047e-05 -514.98582 0 1145000 -514.98582 -514.98582 -2.9648532e-08 -1.259e-07 4.2361985e-08 -5.4075833e-09 -514.98582 0 1145015 -514.98582 -514.98582 9.8674119e-08 1.0465311e-07 1.0252155e-07 8.8847695e-08 -514.98582 0 Loop time of 0.479018 on 1 procs for 464 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.985808198 -514.985823784 -514.985823784 Force two-norm initial, final = 0.0574637 1.75804e-10 Force max component initial, final = 0.0532703 8.30132e-11 Final line search alpha, max atom move = 1 8.30132e-11 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42672 | 0.42672 | 0.42672 | 0.0 | 89.08 Neigh | 0.0042093 | 0.0042093 | 0.0042093 | 0.0 | 0.88 Comm | 0.011604 | 0.011604 | 0.011604 | 0.0 | 2.42 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.09 Other | | 0.03596 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145015 -514.99397 -514.99397 -36.882201 41.357555 -8.2919756 -143.71218 -514.99397 0 1145100 -514.99403 -514.99403 -5.6867502 -1.8873186 -8.8104469 -6.3624851 -514.99403 0 1145200 -514.99403 -514.99403 0.0034662058 0.008927859 0.010343367 -0.0088726092 -514.99403 0 1145271 -514.99403 -514.99403 0.0013569251 -2.091586e-05 0.0067672541 -0.002675563 -514.99403 0 Loop time of 0.254796 on 1 procs for 256 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.993968616 -514.994034375 -514.994034375 Force two-norm initial, final = 0.124323 8.08368e-06 Force max component initial, final = 0.113996 5.36777e-06 Final line search alpha, max atom move = 1 5.36777e-06 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21911 | 0.21911 | 0.21911 | 0.0 | 85.99 Neigh | 0.0065937 | 0.0065937 | 0.0065937 | 0.0 | 2.59 Comm | 0.007143 | 0.007143 | 0.007143 | 0.0 | 2.80 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.10 Other | | 0.02165 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145271 -515.01489 -515.01489 -126.87578 1.1625899 -5.1842999 -376.60564 -515.01489 0 1145300 -515.01531 -515.01531 6.5493603 18.648947 2.7137839 -1.7146505 -515.01531 0 1145400 -515.01535 -515.01535 4.7470831 11.145492 3.9802392 -0.88448199 -515.01535 0 1145500 -515.01535 -515.01535 0.43947313 2.6498271 -0.78907543 -0.54233226 -515.01535 0 1145600 -515.01535 -515.01535 0.14188847 -0.40876365 0.32689284 0.50753623 -515.01535 0 1145700 -515.01535 -515.01535 0.43675036 -0.046486563 0.69488587 0.66185177 -515.01535 0 1145762 -515.01535 -515.01535 -0.0010838847 0.005933409 -0.0071606183 -0.0020244448 -515.01535 0 Loop time of 0.501138 on 1 procs for 491 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 = -515.014888104 -515.015354276 -515.015354276 Force two-norm initial, final = 0.314159 9.43084e-06 Force max component initial, final = 0.298721 5.67909e-06 Final line search alpha, max atom move = 1 5.67909e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41836 | 0.41836 | 0.41836 | 0.0 | 83.48 Neigh | 0.027595 | 0.027595 | 0.027595 | 0.0 | 5.51 Comm | 0.014419 | 0.014419 | 0.014419 | 0.0 | 2.88 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.10 Other | | 0.04017 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145762 -515.0511 -515.0511 -204.31768 -15.48252 0.035837652 -597.50635 -515.0511 0 1145800 -515.05223 -515.05223 -2.735553 -19.008741 -39.448913 50.250995 -515.05223 0 1145900 -515.0523 -515.0523 0.016832297 -6.2359974 7.9888102 -1.7023159 -515.0523 0 1146000 -515.0523 -515.0523 0.27489729 1.8978214 -0.66947776 -0.4036518 -515.0523 0 1146100 -515.0523 -515.0523 -0.22194667 -0.86703915 -1.4233404 1.6245396 -515.0523 0 1146200 -515.0523 -515.0523 0.022110664 -0.014874475 0.073792726 0.0074137402 -515.0523 0 1146300 -515.0523 -515.0523 0.021507306 0.024773635 0.01140288 0.028345402 -515.0523 0 1146400 -515.0523 -515.0523 0.0011779316 -0.00016398352 0.0030213108 0.00067646742 -515.0523 0 1146493 -515.0523 -515.0523 -0.00011359263 0.001189898 -0.00018444757 -0.0013462283 -515.0523 0 Loop time of 0.737325 on 1 procs for 731 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 = -515.051100644 -515.052299743 -515.052299743 Force two-norm initial, final = 0.498905 1.44032e-06 Force max component initial, final = 0.473885 1.06771e-06 Final line search alpha, max atom move = 1 1.06771e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60858 | 0.60858 | 0.60858 | 0.0 | 82.54 Neigh | 0.048066 | 0.048066 | 0.048066 | 0.0 | 6.52 Comm | 0.021613 | 0.021613 | 0.021613 | 0.0 | 2.93 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.10 Other | | 0.05819 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 122 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 : 1146493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146493 -515.10281 -515.10281 -234.83625 66.359729 7.5766305 -778.44511 -515.10281 0 1146500 -515.10423 -515.10423 37.850392 -45.018779 21.844083 136.72587 -515.10423 0 1146600 -515.10488 -515.10488 -32.631687 9.2941089 -48.166397 -59.022772 -515.10488 0 1146700 -515.10489 -515.10489 -1.9798071 -2.5640017 -3.113655 -0.26176466 -515.10489 0 1146800 -515.10489 -515.10489 -1.3454696 -3.6174537 0.47692932 -0.89588448 -515.10489 0 1146900 -515.10489 -515.10489 0.16457791 0.12182212 -0.045196371 0.41710799 -515.10489 0 1147000 -515.10489 -515.10489 0.12834802 0.082306175 0.1414629 0.16127497 -515.10489 0 1147100 -515.10489 -515.10489 0.20135024 0.35618973 0.038961741 0.20889925 -515.10489 0 1147179 -515.10489 -515.10489 -0.057882179 -0.043452235 -0.10888914 -0.021305163 -515.10489 0 Loop time of 0.775244 on 1 procs for 686 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 = -515.102807535 -515.104894535 -515.104894535 Force two-norm initial, final = 0.652549 0.000117287 Force max component initial, final = 0.617276 8.63257e-05 Final line search alpha, max atom move = 1 8.63257e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65374 | 0.65374 | 0.65374 | 0.0 | 84.33 Neigh | 0.032546 | 0.032546 | 0.032546 | 0.0 | 4.20 Comm | 0.022275 | 0.022275 | 0.022275 | 0.0 | 2.87 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.10 Other | | 0.06577 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1147179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147179 -515.16924 -515.16924 -295.31764 109.39314 -26.97933 -968.36674 -515.16924 0 1147200 -515.17215 -515.17215 -258.48474 -196.39403 -511.95837 -67.101806 -515.17215 0 1147300 -515.17251 -515.17251 0.76048403 2.5633871 8.53131 -8.813245 -515.17251 0 1147400 -515.17252 -515.17252 0.83933752 2.287083 -4.087323 4.3182525 -515.17252 0 1147500 -515.17252 -515.17252 0.14673841 0.14857288 0.11773795 0.17390439 -515.17252 0 1147600 -515.17252 -515.17252 -0.093229683 -0.11482159 -0.083669727 -0.081197731 -515.17252 0 1147700 -515.17252 -515.17252 -0.00014806601 -0.0010988851 -0.00033876429 0.00099345135 -515.17252 0 1147718 -515.17252 -515.17252 -0.0001075535 -0.00010261332 -0.00010861105 -0.00011143612 -515.17252 0 Loop time of 0.69026 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 = -515.169235332 -515.172518002 -515.172518002 Force two-norm initial, final = 0.814562 2.13135e-07 Force max component initial, final = 0.76771 8.83498e-08 Final line search alpha, max atom move = 1 8.83498e-08 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56039 | 0.56039 | 0.56039 | 0.0 | 81.19 Neigh | 0.047885 | 0.047885 | 0.047885 | 0.0 | 6.94 Comm | 0.020967 | 0.020967 | 0.020967 | 0.0 | 3.04 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.10 Other | | 0.06021 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1147718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147718 -515.249 -515.249 -354.07944 136.76043 -58.890574 -1140.1082 -515.249 0 1147800 -515.25363 -515.25363 -0.28619533 -4.5698852 10.014565 -6.3032655 -515.25363 0 1147900 -515.25365 -515.25365 -1.1036945 -6.8320997 5.2916532 -1.7706371 -515.25365 0 1148000 -515.25366 -515.25366 -0.021152478 0.0053027587 0.018615516 -0.08737571 -515.25366 0 1148067 -515.25366 -515.25366 -0.031447542 -0.0040497986 -0.028556243 -0.061736584 -515.25366 0 Loop time of 0.491633 on 1 procs for 349 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.248998019 -515.253655244 -515.253655244 Force two-norm initial, final = 0.9613 6.0211e-05 Force max component initial, final = 0.903624 4.89341e-05 Final line search alpha, max atom move = 1 4.89341e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40421 | 0.40421 | 0.40421 | 0.0 | 82.22 Neigh | 0.034787 | 0.034787 | 0.034787 | 0.0 | 7.08 Comm | 0.013948 | 0.013948 | 0.013948 | 0.0 | 2.84 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.09 Other | | 0.0382 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1148067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148067 -515.34064 -515.34064 -389.64324 167.70613 -53.484026 -1283.1518 -515.34064 0 1148100 -515.34609 -515.34609 -154.39266 -126.70774 -8.7743192 -327.69593 -515.34609 0 1148200 -515.34656 -515.34656 0.22522706 -6.3441477 -0.8890261 7.908855 -515.34656 0 1148300 -515.34657 -515.34657 0.58471846 1.268316 -0.78207288 1.2679122 -515.34657 0 1148400 -515.34657 -515.34657 -0.69762855 -0.2718448 -1.4470088 -0.37403203 -515.34657 0 1148500 -515.34657 -515.34657 0.099316224 0.076625198 0.00058506077 0.22073841 -515.34657 0 1148600 -515.34657 -515.34657 0.022063369 0.02908161 0.025913445 0.01119505 -515.34657 0 1148700 -515.34657 -515.34657 0.031645433 0.16708773 0.030051983 -0.10220341 -515.34657 0 1148701 -515.34657 -515.34657 -0.033020612 -0.019186547 -0.054833495 -0.025041793 -515.34657 0 Loop time of 1.01438 on 1 procs for 634 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.340642509 -515.346572415 -515.346572415 Force two-norm initial, final = 1.08294 6.33827e-05 Force max component initial, final = 1.01668 4.34327e-05 Final line search alpha, max atom move = 1 4.34327e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81853 | 0.81853 | 0.81853 | 0.0 | 80.69 Neigh | 0.038927 | 0.038927 | 0.038927 | 0.0 | 3.84 Comm | 0.020915 | 0.020915 | 0.020915 | 0.0 | 2.06 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.07 Other | | 0.1352 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148701 -515.4427 -515.4427 -515.41854 44.69178 -83.57078 -1507.3766 -515.4427 0 1148800 -515.45031 -515.45031 7.6422322 -11.51071 27.235808 7.2015983 -515.45031 0 1148900 -515.45033 -515.45033 0.32904003 2.2932745 -2.506788 1.2006336 -515.45033 0 1149000 -515.45033 -515.45033 0.12355152 -0.76642672 0.45856668 0.6785146 -515.45033 0 1149100 -515.45033 -515.45033 0.0001049923 -0.0061559962 0.0075022951 -0.001031322 -515.45033 0 1149200 -515.45033 -515.45033 -5.0413923e-06 -7.4736573e-05 -0.00026026034 0.00031987274 -515.45033 0 1149271 -515.45033 -515.45033 3.3663057e-05 9.1249947e-06 3.5568662e-05 5.6295515e-05 -515.45033 0 Loop time of 0.662074 on 1 procs for 570 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.442695379 -515.450332233 -515.450332233 Force two-norm initial, final = 1.25909 5.33789e-08 Force max component initial, final = 1.19393 4.45924e-08 Final line search alpha, max atom move = 1 4.45924e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54162 | 0.54162 | 0.54162 | 0.0 | 81.81 Neigh | 0.042528 | 0.042528 | 0.042528 | 0.0 | 6.42 Comm | 0.020093 | 0.020093 | 0.020093 | 0.0 | 3.03 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.09 Other | | 0.05712 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1149271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149271 -515.554 -515.554 -622.24141 6.0818615 -60.532343 -1812.2737 -515.554 0 1149300 -515.56277 -515.56277 -3.4995453 8.7096743 -198.26808 179.05977 -515.56277 0 1149400 -515.56392 -515.56392 -39.363159 -75.917961 -73.261079 31.089562 -515.56392 0 1149500 -515.56398 -515.56398 2.8687621 5.1144361 4.1349374 -0.64308728 -515.56398 0 1149600 -515.56399 -515.56399 -1.0119287 1.4927954 -2.3540963 -2.1744851 -515.56399 0 1149700 -515.56399 -515.56399 0.060945986 0.28092657 0.22982509 -0.3279137 -515.56399 0 1149800 -515.56399 -515.56399 0.012039663 0.003705605 0.0019590841 0.030454299 -515.56399 0 1149825 -515.56399 -515.56399 -0.0019582006 0.0068557946 0.0016653098 -0.014395706 -515.56399 0 Loop time of 0.611056 on 1 procs for 554 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.553998989 -515.56398671 -515.56398671 Force two-norm initial, final = 1.49737 1.27588e-05 Force max component initial, final = 1.43484 1.13989e-05 Final line search alpha, max atom move = 1 1.13989e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49405 | 0.49405 | 0.49405 | 0.0 | 80.85 Neigh | 0.04688 | 0.04688 | 0.04688 | 0.0 | 7.67 Comm | 0.018679 | 0.018679 | 0.018679 | 0.0 | 3.06 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.10 Other | | 0.05075 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 101 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149825 -515.67165 -515.67165 -591.95942 15.421847 -25.743658 -1765.5564 -515.67165 0 1149900 -515.68081 -515.68081 18.658379 -86.540877 72.801456 69.714559 -515.68081 0 1150000 -515.68116 -515.68116 3.5485638 4.5024168 3.9808585 2.1624162 -515.68116 0 1150100 -515.68117 -515.68117 4.3579473 17.629657 -2.9359038 -1.6199108 -515.68117 0 1150200 -515.68117 -515.68117 -2.8770499 -5.2423597 -2.1380753 -1.2507146 -515.68117 0 1150300 -515.68117 -515.68117 0.097011633 0.085933311 0.14843939 0.056662196 -515.68117 0 1150379 -515.68117 -515.68117 -0.0024720314 -0.020667321 0.0064812687 0.0067699577 -515.68117 0 Loop time of 0.674678 on 1 procs for 554 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 = -515.671650822 -515.681172398 -515.681172398 Force two-norm initial, final = 1.46009 2.07758e-05 Force max component initial, final = 1.39717 1.63454e-05 Final line search alpha, max atom move = 1 1.63454e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.531 | 0.531 | 0.531 | 0.0 | 78.70 Neigh | 0.067388 | 0.067388 | 0.067388 | 0.0 | 9.99 Comm | 0.021254 | 0.021254 | 0.021254 | 0.0 | 3.15 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.09 Other | | 0.0543 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 139 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150379 -515.78306 -515.78306 -522.59327 -5.7145306 21.614862 -1583.6801 -515.78306 0 1150400 -515.78993 -515.78993 5.8277011 37.044599 2.4322513 -21.993747 -515.78993 0 1150500 -515.79078 -515.79078 0.52415829 12.415018 -3.0908066 -7.7517361 -515.79078 0 1150600 -515.79078 -515.79078 1.0319375 1.0773906 1.1870606 0.83136135 -515.79078 0 1150700 -515.79078 -515.79078 0.02193453 0.0041370823 0.017153618 0.044512889 -515.79078 0 1150800 -515.79078 -515.79078 -0.0093828056 -0.020825888 -0.0051599042 -0.0021626245 -515.79078 0 1150900 -515.79078 -515.79078 -0.00011446243 -0.00020442588 -4.2602731e-05 -9.635866e-05 -515.79078 0 1150942 -515.79078 -515.79078 7.2641954e-08 -8.3394807e-07 9.6461267e-06 -8.5942528e-06 -515.79078 0 Loop time of 0.782217 on 1 procs for 563 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.78305666 -515.790784543 -515.790784543 Force two-norm initial, final = 1.31173 3.41369e-08 Force max component initial, final = 1.2527 7.95273e-09 Final line search alpha, max atom move = 1 7.95273e-09 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65792 | 0.65792 | 0.65792 | 0.0 | 84.11 Neigh | 0.047512 | 0.047512 | 0.047512 | 0.0 | 6.07 Comm | 0.019746 | 0.019746 | 0.019746 | 0.0 | 2.52 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.08 Other | | 0.05629 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1150942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150942 -515.87526 -515.87526 -431.6163 -62.312713 46.764888 -1279.3011 -515.87526 0 1151000 -515.88019 -515.88019 5.8849245 -29.502023 -3.972068 51.128865 -515.88019 0 1151100 -515.88031 -515.88031 2.0497907 -5.6083604 2.3603251 9.3974075 -515.88031 0 1151200 -515.88031 -515.88031 4.5133079 3.8405753 3.8494476 5.8499007 -515.88031 0 1151300 -515.88031 -515.88031 -0.20331055 -0.39999542 -0.21924194 0.0093057143 -515.88031 0 1151400 -515.88031 -515.88031 0.10681603 0.14053645 0.24844416 -0.068532526 -515.88031 0 1151500 -515.88031 -515.88031 -0.00085235847 -0.00046487284 -0.0010142269 -0.0010779756 -515.88031 0 1151600 -515.88031 -515.88031 7.7956965e-07 3.170656e-05 -5.2739656e-05 2.3371806e-05 -515.88031 0 1151700 -515.88031 -515.88031 -4.7312168e-09 -2.6445999e-08 2.0188941e-07 -1.8963706e-07 -515.88031 0 1151774 -515.88031 -515.88031 9.2558444e-09 -8.1653733e-08 -1.565053e-08 1.250718e-07 -515.88031 0 Loop time of 0.98676 on 1 procs for 832 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 = -515.875256287 -515.880311697 -515.880311697 Force two-norm initial, final = 1.06247 1.20419e-10 Force max component initial, final = 1.01156 9.89086e-11 Final line search alpha, max atom move = 1 9.89086e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79337 | 0.79337 | 0.79337 | 0.0 | 80.40 Neigh | 0.076172 | 0.076172 | 0.076172 | 0.0 | 7.72 Comm | 0.030925 | 0.030925 | 0.030925 | 0.0 | 3.13 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.10 Other | | 0.08516 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 148 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 : 1151774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151774 -515.93625 -515.93625 -314.1917 -169.50035 83.06244 -856.13719 -515.93625 0 1151800 -515.93829 -515.93829 -12.763426 -45.792379 -13.031649 20.533748 -515.93829 0 1151900 -515.93847 -515.93847 2.0984694 -1.2624607 6.1276005 1.4302683 -515.93847 0 1152000 -515.93847 -515.93847 -0.55705975 0.076066379 -0.1651025 -1.5821431 -515.93847 0 1152100 -515.93847 -515.93847 0.069602246 0.44478104 0.33357736 -0.56955166 -515.93847 0 1152198 -515.93847 -515.93847 -0.0015589511 -0.0046852685 -0.0027747491 0.0027831642 -515.93847 0 Loop time of 0.504931 on 1 procs for 424 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.93624516 -515.938472352 -515.938472352 Force two-norm initial, final = 0.725494 1.08057e-05 Force max component initial, final = 0.67676 3.7028e-06 Final line search alpha, max atom move = 1 3.7028e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40879 | 0.40879 | 0.40879 | 0.0 | 80.96 Neigh | 0.036432 | 0.036432 | 0.036432 | 0.0 | 7.22 Comm | 0.015624 | 0.015624 | 0.015624 | 0.0 | 3.09 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.10 Other | | 0.04351 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1152198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152198 -515.95901 -515.95901 -173.26728 -291.42768 124.36007 -352.73424 -515.95901 0 1152200 -515.95905 -515.95905 -40.351484 -40.704899 -81.715453 1.3659007 -515.95905 0 1152300 -515.95937 -515.95937 0.12213852 1.2920913 0.47839925 -1.404075 -515.95937 0 1152400 -515.95937 -515.95937 -0.13759391 -0.74935931 -1.2488793 1.5854569 -515.95937 0 1152500 -515.95937 -515.95937 -0.29400277 0.220053 -0.49746557 -0.60459575 -515.95937 0 1152600 -515.95937 -515.95937 -0.017299224 -0.020480523 -0.015031015 -0.016386135 -515.95937 0 1152700 -515.95937 -515.95937 -0.00065249825 -0.00098044312 0.00020890568 -0.0011859573 -515.95937 0 1152800 -515.95937 -515.95937 5.2647558e-07 1.3333234e-06 2.7553949e-06 -2.5092916e-06 -515.95937 0 1152811 -515.95937 -515.95937 -3.7549889e-06 -6.8632465e-06 -1.3747408e-06 -3.0269794e-06 -515.95937 0 Loop time of 0.68751 on 1 procs for 613 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.959008735 -515.959373734 -515.959373734 Force two-norm initial, final = 0.38441 6.95821e-09 Force max component initial, final = 0.278773 5.42409e-09 Final line search alpha, max atom move = 1 5.42409e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59905 | 0.59905 | 0.59905 | 0.0 | 87.13 Neigh | 0.011017 | 0.011017 | 0.011017 | 0.0 | 1.60 Comm | 0.018255 | 0.018255 | 0.018255 | 0.0 | 2.66 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.10 Other | | 0.05837 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1152811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152811 -515.94258 -515.94258 12.696934 -344.47548 200.66529 181.90099 -515.94258 0 1152900 -515.94273 -515.94273 -0.049589583 1.3442987 0.31073137 -1.8037989 -515.94273 0 1153000 -515.94273 -515.94273 -0.25934642 -0.40815803 -0.23089476 -0.13898647 -515.94273 0 1153100 -515.94273 -515.94273 -0.0091562407 0.0049909977 -0.013730144 -0.018729576 -515.94273 0 Loop time of 0.327085 on 1 procs for 289 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.942582961 -515.94273424 -515.94273424 Force two-norm initial, final = 0.350406 2.12428e-05 Force max component initial, final = 0.272217 1.48e-05 Final line search alpha, max atom move = 1 1.48e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28053 | 0.28053 | 0.28053 | 0.0 | 85.77 Neigh | 0.0072882 | 0.0072882 | 0.0072882 | 0.0 | 2.23 Comm | 0.009181 | 0.009181 | 0.009181 | 0.0 | 2.81 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.01 Modify | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.10 Other | | 0.02972 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1153100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153100 -515.89374 -515.89374 174.42456 -369.95194 252.82078 640.40484 -515.89374 0 1153200 -515.89504 -515.89504 -2.8796453 -6.561347 -18.00078 15.923191 -515.89504 0 1153300 -515.89504 -515.89504 1.4297447 -0.017641606 2.7700538 1.5368219 -515.89504 0 1153400 -515.89504 -515.89504 0.234931 -0.10533288 0.38919369 0.42093219 -515.89504 0 1153500 -515.89504 -515.89504 -0.12646858 -0.059951207 -0.098582564 -0.22087198 -515.89504 0 1153600 -515.89504 -515.89504 -0.006120356 -0.011296756 0.014374792 -0.021439104 -515.89504 0 1153700 -515.89504 -515.89504 -0.00086374414 -0.00084610098 -0.00069603794 -0.0010490935 -515.89504 0 1153800 -515.89504 -515.89504 -0.00046810902 -0.00054811994 -0.00044238264 -0.00041382449 -515.89504 0 1153803 -515.89504 -515.89504 -0.00026938133 -0.00038703496 -0.00016789607 -0.00025321297 -515.89504 0 Loop time of 0.765094 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 = -515.893737547 -515.895041436 -515.895041436 Force two-norm initial, final = 0.641339 4.21194e-07 Force max component initial, final = 0.506077 3.05952e-07 Final line search alpha, max atom move = 1 3.05952e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65557 | 0.65557 | 0.65557 | 0.0 | 85.68 Neigh | 0.018596 | 0.018596 | 0.018596 | 0.0 | 2.43 Comm | 0.02162 | 0.02162 | 0.02162 | 0.0 | 2.83 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.10 Other | | 0.06839 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153803 -515.82421 -515.82421 295.5566 -357.50941 277.51609 966.6631 -515.82421 0 1153900 -515.82697 -515.82697 3.540822 4.7440034 4.793267 1.0851956 -515.82697 0 1154000 -515.82699 -515.82699 -0.62133339 1.5306501 -0.85959731 -2.5350529 -515.82699 0 1154100 -515.82699 -515.82699 -0.6651567 -0.24910329 -1.3728704 -0.3734964 -515.82699 0 1154200 -515.82699 -515.82699 -0.46247854 -0.68585318 -0.22336856 -0.47821389 -515.82699 0 1154234 -515.82699 -515.82699 -0.028943084 -0.0056657235 -0.05943831 -0.021725219 -515.82699 0 Loop time of 0.490526 on 1 procs for 431 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.824211085 -515.826992888 -515.826992888 Force two-norm initial, final = 0.88135 6.01655e-05 Force max component initial, final = 0.763986 4.69801e-05 Final line search alpha, max atom move = 1 4.69801e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40616 | 0.40616 | 0.40616 | 0.0 | 82.80 Neigh | 0.030255 | 0.030255 | 0.030255 | 0.0 | 6.17 Comm | 0.014095 | 0.014095 | 0.014095 | 0.0 | 2.87 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.09 Other | | 0.03946 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154234 -515.89089 -515.89089 -342.42056 -69.430587 -14.87422 -942.95688 -515.89089 0 1154300 -515.89356 -515.89356 -4.945828 -6.4663042 10.971746 -19.342925 -515.89356 0 1154400 -515.89361 -515.89361 0.22329545 3.9423396 -2.6502246 -0.62222858 -515.89361 0 1154500 -515.89361 -515.89361 -0.35041038 -0.27825056 -0.86160914 0.088628573 -515.89361 0 1154600 -515.89361 -515.89361 0.31433261 0.19078451 0.6280455 0.12416782 -515.89361 0 1154700 -515.89361 -515.89361 0.0042831323 0.011742697 -0.0097631994 0.0108699 -515.89361 0 1154750 -515.89361 -515.89361 0.0029523579 0.0056113992 0.0019890359 0.0012566387 -515.89361 0 Loop time of 0.577318 on 1 procs for 516 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.890891174 -515.89361137 -515.89361137 Force two-norm initial, final = 0.785225 4.88681e-06 Force max component initial, final = 0.74539 4.43464e-06 Final line search alpha, max atom move = 1 4.43464e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47752 | 0.47752 | 0.47752 | 0.0 | 82.71 Neigh | 0.032808 | 0.032808 | 0.032808 | 0.0 | 5.68 Comm | 0.016901 | 0.016901 | 0.016901 | 0.0 | 2.93 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.10 Other | | 0.04941 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154750 -515.81911 -515.81911 341.72946 -341.52162 327.27838 1039.4316 -515.81911 0 1154800 -515.82215 -515.82215 -5.8537733 0.93450959 -14.186076 -4.3097539 -515.82215 0 1154900 -515.82225 -515.82225 3.5830425 -4.130948 10.580758 4.2993172 -515.82225 0 1155000 -515.82225 -515.82225 -1.4565738 -0.99489705 -1.0772257 -2.2975985 -515.82225 0 1155100 -515.82225 -515.82225 0.053572736 -0.24281516 0.17601734 0.22751603 -515.82225 0 1155200 -515.82225 -515.82225 0.096942022 0.43402706 0.15396952 -0.29717051 -515.82225 0 1155300 -515.82225 -515.82225 0.11829184 0.28878524 0.029639755 0.036450539 -515.82225 0 1155400 -515.82225 -515.82225 0.12522541 0.094189793 0.18108334 0.10040309 -515.82225 0 1155500 -515.82225 -515.82225 -0.015201661 -0.014102357 -0.014874632 -0.016627994 -515.82225 0 1155544 -515.82225 -515.82225 -0.00045795612 -0.0005029581 -0.00048991775 -0.00038099251 -515.82225 0 Loop time of 0.852736 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 = -515.819111797 -515.822252178 -515.822252178 Force two-norm initial, final = 0.942503 6.66761e-07 Force max component initial, final = 0.821469 3.97653e-07 Final line search alpha, max atom move = 1 3.97653e-07 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72589 | 0.72589 | 0.72589 | 0.0 | 85.12 Neigh | 0.02733 | 0.02733 | 0.02733 | 0.0 | 3.21 Comm | 0.02435 | 0.02435 | 0.02435 | 0.0 | 2.86 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.10 Other | | 0.07416 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155544 -515.74544 -515.74544 388.96902 -256.91893 305.19433 1118.6317 -515.74544 0 1155600 -515.74886 -515.74886 -17.765606 -20.30114 -38.694846 5.6991671 -515.74886 0 1155700 -515.74897 -515.74897 -2.1041637 -3.3630438 -0.6145431 -2.3349041 -515.74897 0 1155800 -515.74897 -515.74897 -0.081398124 -0.16564273 -0.41183936 0.33328772 -515.74897 0 1155900 -515.74897 -515.74897 0.0023007397 -0.14038464 0.12512916 0.022157693 -515.74897 0 1156000 -515.74897 -515.74897 -0.016100351 -0.024709378 -0.024452981 0.00086130544 -515.74897 0 1156033 -515.74897 -515.74897 0.00043994498 -0.0048427305 -0.0032809068 0.0094434723 -515.74897 0 Loop time of 0.531119 on 1 procs for 489 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.745440547 -515.748967951 -515.748967951 Force two-norm initial, final = 0.981695 8.8025e-06 Force max component initial, final = 0.88425 7.46422e-06 Final line search alpha, max atom move = 1 7.46422e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4363 | 0.4363 | 0.4363 | 0.0 | 82.15 Neigh | 0.033612 | 0.033612 | 0.033612 | 0.0 | 6.33 Comm | 0.015708 | 0.015708 | 0.015708 | 0.0 | 2.96 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.09 Other | | 0.04489 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1156033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156033 -515.67879 -515.67879 406.05958 -142.14858 270.84223 1089.4851 -515.67879 0 1156100 -515.682 -515.682 -30.007148 12.472638 -50.775134 -51.718947 -515.682 0 1156200 -515.68206 -515.68206 3.1329167 6.1027691 2.1822483 1.1137328 -515.68206 0 1156300 -515.68206 -515.68206 0.81444512 0.89859662 0.66863999 0.87609876 -515.68206 0 1156400 -515.68206 -515.68206 -0.009761065 -0.12352156 -0.058390726 0.15262909 -515.68206 0 1156500 -515.68206 -515.68206 -0.068571821 -0.083592845 -0.075613973 -0.046508645 -515.68206 0 Loop time of 0.503598 on 1 procs for 467 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 = -515.678793966 -515.682061511 -515.682061511 Force two-norm initial, final = 0.935576 9.72719e-05 Force max component initial, final = 0.861423 6.61171e-05 Final line search alpha, max atom move = 1 6.61171e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41565 | 0.41565 | 0.41565 | 0.0 | 82.54 Neigh | 0.029884 | 0.029884 | 0.029884 | 0.0 | 5.93 Comm | 0.015022 | 0.015022 | 0.015022 | 0.0 | 2.98 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.10 Other | | 0.04248 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1156500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156500 -515.62459 -515.62459 361.37484 -92.229233 216.62192 959.73183 -515.62459 0 1156600 -515.62704 -515.62704 14.588823 13.723247 19.467045 10.576178 -515.62704 0 1156700 -515.62705 -515.62705 2.2156158 2.1074097 1.4665265 3.0729113 -515.62705 0 1156800 -515.62705 -515.62705 0.96051805 0.6929033 0.97591908 1.2127318 -515.62705 0 1156900 -515.62705 -515.62705 -0.062809141 -0.57714658 0.12638194 0.26233722 -515.62705 0 1157000 -515.62705 -515.62705 0.027675417 0.028830069 0.03613627 0.018059912 -515.62705 0 1157097 -515.62705 -515.62705 -0.00048767481 -0.00048292567 -0.00054231074 -0.00043778803 -515.62705 0 Loop time of 0.662246 on 1 procs for 597 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 = -515.624585554 -515.627049201 -515.627049201 Force two-norm initial, final = 0.815705 6.76624e-07 Force max component initial, final = 0.759032 4.28999e-07 Final line search alpha, max atom move = 1 4.28999e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55734 | 0.55734 | 0.55734 | 0.0 | 84.16 Neigh | 0.027956 | 0.027956 | 0.027956 | 0.0 | 4.22 Comm | 0.019091 | 0.019091 | 0.019091 | 0.0 | 2.88 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.10 Other | | 0.05712 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1157097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157097 -515.58365 -515.58365 291.29497 -60.626189 157.28518 777.22592 -515.58365 0 1157100 -515.58392 -515.58392 449.7301 303.6289 121.85646 923.70495 -515.58392 0 1157200 -515.58519 -515.58519 -2.8763102 -6.8192148 -2.1873304 0.3776146 -515.58519 0 1157300 -515.5852 -515.5852 -0.25859665 -0.53629837 0.22507669 -0.46456827 -515.5852 0 1157400 -515.5852 -515.5852 -0.088195201 -0.20312419 -0.023083404 -0.038378008 -515.5852 0 1157463 -515.5852 -515.5852 -0.0062395517 -0.015575227 -0.031418149 0.028274721 -515.5852 0 Loop time of 0.423093 on 1 procs for 366 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.583646905 -515.585203168 -515.585203168 Force two-norm initial, final = 0.654572 4.15363e-05 Force max component initial, final = 0.614838 2.48588e-05 Final line search alpha, max atom move = 1 2.48588e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33948 | 0.33948 | 0.33948 | 0.0 | 80.24 Neigh | 0.035197 | 0.035197 | 0.035197 | 0.0 | 8.32 Comm | 0.013105 | 0.013105 | 0.013105 | 0.0 | 3.10 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.10 Other | | 0.03482 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1157463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157463 -515.5576 -515.5576 239.22487 22.63915 110.27187 584.76357 -515.5576 0 1157500 -515.55837 -515.55837 4.1771271 2.4531281 14.848205 -4.7699514 -515.55837 0 1157600 -515.55842 -515.55842 0.53751285 2.5629596 0.25046972 -1.2008908 -515.55842 0 1157700 -515.55842 -515.55842 0.40812292 0.96277493 -0.22174527 0.4833391 -515.55842 0 1157800 -515.55842 -515.55842 0.3475788 0.31857811 0.64530506 0.078853225 -515.55842 0 1157900 -515.55842 -515.55842 0.012812031 0.034084899 -0.015465224 0.019816418 -515.55842 0 1157989 -515.55842 -515.55842 -0.0002212639 -0.00048505691 -0.00023242029 5.3685508e-05 -515.55842 0 Loop time of 0.552099 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 = -515.557597768 -515.558416131 -515.558416131 Force two-norm initial, final = 0.487691 4.32871e-07 Force max component initial, final = 0.462678 3.83849e-07 Final line search alpha, max atom move = 1 3.83849e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46283 | 0.46283 | 0.46283 | 0.0 | 83.83 Neigh | 0.026102 | 0.026102 | 0.026102 | 0.0 | 4.73 Comm | 0.016134 | 0.016134 | 0.016134 | 0.0 | 2.92 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.11 Other | | 0.04629 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1157989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157989 -515.54534 -515.54534 116.22132 -43.855571 56.304851 336.21468 -515.54534 0 1158000 -515.5455 -515.5455 9.0247042 13.39821 16.837477 -3.1615743 -515.5455 0 1158100 -515.54557 -515.54557 -1.5730817 4.4819099 -4.7474088 -4.4537462 -515.54557 0 1158200 -515.54557 -515.54557 0.1859639 0.98675794 0.039484323 -0.46835055 -515.54557 0 1158300 -515.54557 -515.54557 0.074902835 -0.080846517 -0.019121545 0.32467657 -515.54557 0 1158400 -515.54557 -515.54557 0.0013104654 0.001915746 0.0022311742 -0.00021552399 -515.54557 0 1158401 -515.54557 -515.54557 -0.0097766483 0.046102051 -0.054408644 -0.021023352 -515.54557 0 Loop time of 0.438142 on 1 procs for 412 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 = -515.545338483 -515.545567326 -515.545567326 Force two-norm initial, final = 0.278271 5.91668e-05 Force max component initial, final = 0.266063 4.30599e-05 Final line search alpha, max atom move = 1 4.30599e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36611 | 0.36611 | 0.36611 | 0.0 | 83.56 Neigh | 0.021198 | 0.021198 | 0.021198 | 0.0 | 4.84 Comm | 0.012974 | 0.012974 | 0.012974 | 0.0 | 2.96 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.10 Other | | 0.03733 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158401 -515.54599 -515.54599 42.28473 31.520683 1.7666985 93.566807 -515.54599 0 1158500 -515.546 -515.546 0.56643918 -0.01536681 1.3820477 0.33263662 -515.546 0 1158600 -515.546 -515.546 0.67245244 -0.30489761 1.6311446 0.69111032 -515.546 0 1158700 -515.546 -515.546 0.35725567 0.81927018 0.29558022 -0.043083375 -515.546 0 1158800 -515.546 -515.546 -0.020199631 -0.020997947 -0.016495389 -0.023105558 -515.546 0 1158807 -515.546 -515.546 0.014400483 0.01498928 0.013631139 0.014581028 -515.546 0 Loop time of 0.433289 on 1 procs for 406 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.545985692 -515.545996061 -515.545996061 Force two-norm initial, final = 0.0786471 2.69002e-05 Force max component initial, final = 0.0740501 1.1863e-05 Final line search alpha, max atom move = 1 1.1863e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38165 | 0.38165 | 0.38165 | 0.0 | 88.08 Neigh | 0.0028412 | 0.0028412 | 0.0028412 | 0.0 | 0.66 Comm | 0.011405 | 0.011405 | 0.011405 | 0.0 | 2.63 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.10 Other | | 0.03687 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158807 -515.55954 -515.55954 -18.414679 93.884341 -41.97225 -107.15613 -515.55954 0 1158900 -515.55965 -515.55965 -0.62957103 -0.84238099 -1.1066114 0.060279328 -515.55965 0 1159000 -515.55965 -515.55965 -0.0023526331 -0.0058440024 -0.0026571107 0.0014432139 -515.55965 0 1159100 -515.55965 -515.55965 -0.00070689627 -0.00054940892 -0.001092651 -0.00047862893 -515.55965 0 1159139 -515.55965 -515.55965 0.00031125672 -0.00019566329 0.00052583979 0.00060359367 -515.55965 0 Loop time of 0.344691 on 1 procs for 332 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.559539031 -515.559653935 -515.559653935 Force two-norm initial, final = 0.130767 6.97511e-07 Force max component initial, final = 0.0848072 4.77713e-07 Final line search alpha, max atom move = 1 4.77713e-07 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29742 | 0.29742 | 0.29742 | 0.0 | 86.29 Neigh | 0.0069985 | 0.0069985 | 0.0069985 | 0.0 | 2.03 Comm | 0.0095384 | 0.0095384 | 0.0095384 | 0.0 | 2.77 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.11 Other | | 0.03031 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1159139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159139 -515.58683 -515.58683 -191.30026 -9.9246868 -106.28918 -457.6869 -515.58683 0 1159200 -515.58756 -515.58756 2.2148494 -9.4881917 15.885142 0.24759783 -515.58756 0 1159300 -515.58758 -515.58758 0.039910735 -0.032142846 0.19503197 -0.043156918 -515.58758 0 1159400 -515.58758 -515.58758 0.038566561 -0.060388147 0.0827187 0.09336913 -515.58758 0 1159500 -515.58758 -515.58758 1.1739228e-06 0.00025964439 0.00020738771 -0.00046351033 -515.58758 0 1159557 -515.58758 -515.58758 -2.0964213e-07 -8.2115218e-06 -5.4494488e-06 1.3032044e-05 -515.58758 0 Loop time of 0.500638 on 1 procs for 418 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.586831283 -515.587577599 -515.587577599 Force two-norm initial, final = 0.392949 3.58948e-08 Force max component initial, final = 0.36222 1.03138e-08 Final line search alpha, max atom move = 1 1.03138e-08 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41854 | 0.41854 | 0.41854 | 0.0 | 83.60 Neigh | 0.02371 | 0.02371 | 0.02371 | 0.0 | 4.74 Comm | 0.014323 | 0.014323 | 0.014323 | 0.0 | 2.86 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.10 Other | | 0.04348 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1159557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159557 -515.62776 -515.62776 -225.15298 95.71316 -145.64867 -625.52342 -515.62776 0 1159600 -515.62907 -515.62907 -6.2972231 -16.217658 39.334796 -42.008807 -515.62907 0 1159700 -515.62915 -515.62915 -1.390599 3.1924614 -1.879366 -5.4848923 -515.62915 0 1159800 -515.62915 -515.62915 0.11651731 -0.87340675 -0.91232305 2.1352817 -515.62915 0 1159900 -515.62915 -515.62915 -0.053749651 -0.55229978 1.1837281 -0.79267731 -515.62915 0 1160000 -515.62915 -515.62915 -0.012513434 0.069314637 -0.039885169 -0.066969769 -515.62915 0 1160100 -515.62915 -515.62915 -0.0041144874 -0.0063045471 -0.0023023745 -0.0037365404 -515.62915 0 1160185 -515.62915 -515.62915 2.4619422e-05 5.9361302e-05 0.00030359321 -0.00028909624 -515.62915 0 Loop time of 0.695947 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 = -515.627758676 -515.629146475 -515.629146475 Force two-norm initial, final = 0.541685 3.46486e-07 Force max component initial, final = 0.494978 2.40196e-07 Final line search alpha, max atom move = 1 2.40196e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59087 | 0.59087 | 0.59087 | 0.0 | 84.90 Neigh | 0.022633 | 0.022633 | 0.022633 | 0.0 | 3.25 Comm | 0.020022 | 0.020022 | 0.020022 | 0.0 | 2.88 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.10 Other | | 0.06162 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160185 -515.68046 -515.68046 -298.99859 77.988148 -199.72237 -775.26155 -515.68046 0 1160200 -515.68235 -515.68235 -229.52262 -135.2337 -289.16006 -264.1741 -515.68235 0 1160300 -515.68265 -515.68265 -4.3679635 -12.788598 -9.3034128 8.9881199 -515.68265 0 1160400 -515.68266 -515.68266 -0.55333517 -1.7338081 -0.83110593 0.90490855 -515.68266 0 1160500 -515.68266 -515.68266 1.7037175 2.1246956 0.92628388 2.060173 -515.68266 0 1160600 -515.68266 -515.68266 0.0026434245 -0.021346581 0.019904356 0.0093724982 -515.68266 0 1160700 -515.68266 -515.68266 8.1562829e-06 6.8498904e-07 5.0973371e-05 -2.7189511e-05 -515.68266 0 1160800 -515.68266 -515.68266 4.1851676e-07 1.1220505e-06 -2.7056213e-06 2.8391211e-06 -515.68266 0 1160900 -515.68266 -515.68266 -2.4810185e-08 -8.2204916e-08 9.2822682e-08 -8.5048321e-08 -515.68266 0 1160963 -515.68266 -515.68266 2.4757488e-09 5.0434911e-09 3.1255363e-09 -7.4178084e-10 -515.68266 0 Loop time of 0.902331 on 1 procs for 778 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.680459194 -515.682658418 -515.682658418 Force two-norm initial, final = 0.671966 7.43997e-12 Force max component initial, final = 0.613361 3.98914e-12 Final line search alpha, max atom move = 1 3.98914e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76593 | 0.76593 | 0.76593 | 0.0 | 84.88 Neigh | 0.030093 | 0.030093 | 0.030093 | 0.0 | 3.34 Comm | 0.025644 | 0.025644 | 0.025644 | 0.0 | 2.84 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.10 Other | | 0.07961 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1160963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160963 -515.74339 -515.74339 -307.17971 156.83036 -234.45931 -843.91018 -515.74339 0 1161000 -515.74597 -515.74597 -22.781284 -27.487132 -20.681482 -20.175237 -515.74597 0 1161100 -515.74609 -515.74609 -3.2930348 -4.0373161 -2.6554216 -3.1863668 -515.74609 0 1161200 -515.74609 -515.74609 -0.94414899 -0.3307839 -1.8086461 -0.69301701 -515.74609 0 1161300 -515.74609 -515.74609 -0.33704065 -0.806384 0.10131027 -0.30604821 -515.74609 0 1161400 -515.74609 -515.74609 -0.00042082742 -2.1271692e-05 0.0012506516 -0.0024918622 -515.74609 0 1161500 -515.74609 -515.74609 -7.9075914e-06 -6.6411997e-06 -6.5110723e-06 -1.0570502e-05 -515.74609 0 1161600 -515.74609 -515.74609 -2.2018572e-08 -1.788858e-08 -9.3197849e-09 -3.8847352e-08 -515.74609 0 1161603 -515.74609 -515.74609 -1.7060599e-08 2.0803403e-08 -1.3827637e-09 -7.0602435e-08 -515.74609 0 Loop time of 0.879209 on 1 procs for 640 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.743389826 -515.746085778 -515.746085778 Force two-norm initial, final = 0.743599 7.3033e-11 Force max component initial, final = 0.667522 5.58483e-11 Final line search alpha, max atom move = 1 5.58483e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74906 | 0.74906 | 0.74906 | 0.0 | 85.20 Neigh | 0.024554 | 0.024554 | 0.024554 | 0.0 | 2.79 Comm | 0.044727 | 0.044727 | 0.044727 | 0.0 | 5.09 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.08 Other | | 0.06003 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161603 -515.81042 -515.81042 -274.25593 258.95587 -256.65429 -825.06937 -515.81042 0 1161700 -515.8131 -515.8131 -1.7817742 0.5732641 -9.2554697 3.3368831 -515.8131 0 1161800 -515.81312 -515.81312 -2.1260022 -4.6561651 -1.0971829 -0.62465859 -515.81312 0 1161900 -515.81312 -515.81312 -1.7740049 -0.43401753 -1.7553168 -3.1326803 -515.81312 0 1162000 -515.81312 -515.81312 -0.066572649 -0.16661402 0.14273602 -0.17583994 -515.81312 0 1162100 -515.81312 -515.81312 -0.03206289 -0.0045612033 -0.035408296 -0.056219169 -515.81312 0 1162182 -515.81312 -515.81312 -0.00099714835 -0.001302908 -0.0004121361 -0.001276401 -515.81312 0 Loop time of 0.606473 on 1 procs for 579 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 = -515.810419349 -515.813124659 -515.813124659 Force two-norm initial, final = 0.753198 1.50713e-06 Force max component initial, final = 0.652467 1.02997e-06 Final line search alpha, max atom move = 1 1.02997e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50201 | 0.50201 | 0.50201 | 0.0 | 82.78 Neigh | 0.036013 | 0.036013 | 0.036013 | 0.0 | 5.94 Comm | 0.017823 | 0.017823 | 0.017823 | 0.0 | 2.94 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.09 Other | | 0.04997 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162182 -515.87317 -515.87317 -219.55487 331.84842 -269.12492 -721.38811 -515.87317 0 1162200 -515.87512 -515.87512 47.945755 183.29374 217.28902 -256.7455 -515.87512 0 1162300 -515.87543 -515.87543 -28.260326 -13.124048 -21.553574 -50.103356 -515.87543 0 1162400 -515.87543 -515.87543 -0.98849839 -0.64911927 -1.3877072 -0.92866875 -515.87543 0 1162500 -515.87543 -515.87543 -0.041983308 -0.079995593 -0.020825233 -0.025129097 -515.87543 0 1162600 -515.87543 -515.87543 0.0013894206 0.0028150094 0.0069927955 -0.0056395433 -515.87543 0 1162637 -515.87543 -515.87543 -0.0020782174 -0.00083720766 0.00028457402 -0.0056820186 -515.87543 0 Loop time of 0.477787 on 1 procs for 455 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.873169307 -515.875434835 -515.875434835 Force two-norm initial, final = 0.697842 4.76119e-06 Force max component initial, final = 0.570356 4.49281e-06 Final line search alpha, max atom move = 1 4.49281e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39892 | 0.39892 | 0.39892 | 0.0 | 83.49 Neigh | 0.025284 | 0.025284 | 0.025284 | 0.0 | 5.29 Comm | 0.013759 | 0.013759 | 0.013759 | 0.0 | 2.88 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.10 Other | | 0.03925 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162637 -515.9232 -515.9232 -192.20696 341.59063 -272.73419 -645.47732 -515.9232 0 1162700 -515.92469 -515.92469 -13.675744 -0.92044745 -29.505247 -10.601538 -515.92469 0 1162800 -515.92473 -515.92473 0.47787338 0.50000063 0.7962779 0.1373416 -515.92473 0 1162900 -515.92473 -515.92473 -0.0087914727 0.00045449864 -0.024561646 -0.0022672709 -515.92473 0 1162904 -515.92473 -515.92473 0.071002099 0.080886911 0.06831851 0.063800876 -515.92473 0 Loop time of 0.62016 on 1 procs for 267 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.923197163 -515.924726452 -515.924726452 Force two-norm initial, final = 0.639587 0.000127714 Force max component initial, final = 0.510242 6.39168e-05 Final line search alpha, max atom move = 1 6.39168e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48582 | 0.48582 | 0.48582 | 0.0 | 78.34 Neigh | 0.065456 | 0.065456 | 0.065456 | 0.0 | 10.55 Comm | 0.038299 | 0.038299 | 0.038299 | 0.0 | 6.18 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.05 Other | | 0.03021 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1162904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162904 -515.95006 -515.95006 -70.685222 354.81895 -250.49972 -316.3749 -515.95006 0 1163000 -515.95042 -515.95042 -7.9129776 -10.120647 -15.221213 1.6029267 -515.95042 0 1163100 -515.95042 -515.95042 -0.45991746 0.022900676 -0.87093303 -0.53172003 -515.95042 0 1163200 -515.95042 -515.95042 -0.42395505 -0.9292114 0.33439589 -0.67704965 -515.95042 0 1163300 -515.95042 -515.95042 -0.18730107 0.25406024 -0.38280616 -0.4331573 -515.95042 0 1163400 -515.95042 -515.95042 0.0041285482 0.038471814 -0.037431497 0.011345328 -515.95042 0 1163500 -515.95042 -515.95042 0.0029073774 0.0038094191 0.0021828514 0.0027298616 -515.95042 0 1163527 -515.95042 -515.95042 0.00061345149 0.011410499 -0.0079012908 -0.0016688538 -515.95042 0 Loop time of 0.758538 on 1 procs for 623 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.950063927 -515.950423258 -515.950423258 Force two-norm initial, final = 0.432186 1.11989e-05 Force max component initial, final = 0.280437 9.01622e-06 Final line search alpha, max atom move = 1 9.01622e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65138 | 0.65138 | 0.65138 | 0.0 | 85.87 Neigh | 0.022137 | 0.022137 | 0.022137 | 0.0 | 2.92 Comm | 0.020575 | 0.020575 | 0.020575 | 0.0 | 2.71 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.10 Other | | 0.06359 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1163527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163527 -515.94272 -515.94272 50.57356 301.61556 -205.90637 56.011485 -515.94272 0 1163600 -515.94279 -515.94279 -1.3658388 -2.3783239 -0.10297955 -1.6162131 -515.94279 0 1163700 -515.94279 -515.94279 0.047473101 -0.49865335 0.562594 0.078478657 -515.94279 0 1163800 -515.94279 -515.94279 0.16841326 0.10344158 0.14672055 0.25507765 -515.94279 0 1163900 -515.94279 -515.94279 -0.00133295 0.0043573928 -0.0054804571 -0.0028757858 -515.94279 0 1164000 -515.94279 -515.94279 -7.4446697e-07 -9.4149499e-06 2.6143187e-06 4.5672303e-06 -515.94279 0 1164012 -515.94279 -515.94279 2.5102557e-06 1.7200124e-06 2.5115292e-06 3.2992255e-06 -515.94279 0 Loop time of 0.558895 on 1 procs for 485 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 = -515.94271702 -515.94278898 -515.94278898 Force two-norm initial, final = 0.294691 8.0877e-09 Force max component initial, final = 0.238374 2.60751e-09 Final line search alpha, max atom move = 1 2.60751e-09 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48924 | 0.48924 | 0.48924 | 0.0 | 87.54 Neigh | 0.0033011 | 0.0033011 | 0.0033011 | 0.0 | 0.59 Comm | 0.015269 | 0.015269 | 0.015269 | 0.0 | 2.73 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.11 Other | | 0.05039 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1164012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164012 -515.89695 -515.89695 245.9033 254.54221 -133.21982 616.3875 -515.89695 0 1164100 -515.89835 -515.89835 -3.2456576 -36.1433 43.091809 -16.685481 -515.89835 0 1164200 -515.89835 -515.89835 -0.068156248 -0.32234986 0.78443413 -0.66655301 -515.89835 0 1164300 -515.89835 -515.89835 -0.4174805 -0.13512674 -0.85313649 -0.26417828 -515.89835 0 1164400 -515.89835 -515.89835 -0.13405242 0.080030563 -0.20531977 -0.27686805 -515.89835 0 1164500 -515.89835 -515.89835 0.0074678779 0.0056566416 0.0049177812 0.011829211 -515.89835 0 1164600 -515.89835 -515.89835 -9.4479065e-07 1.8592796e-05 -3.2744747e-05 1.1317579e-05 -515.89835 0 1164608 -515.89835 -515.89835 -0.00020039974 -0.00033947579 -0.00014062537 -0.00012109805 -515.89835 0 Loop time of 0.741664 on 1 procs for 596 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 = -515.896947957 -515.898351134 -515.898351134 Force two-norm initial, final = 0.567949 3.07192e-07 Force max component initial, final = 0.487161 2.68335e-07 Final line search alpha, max atom move = 1 2.68335e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6156 | 0.6156 | 0.6156 | 0.0 | 83.00 Neigh | 0.032636 | 0.032636 | 0.032636 | 0.0 | 4.40 Comm | 0.021734 | 0.021734 | 0.021734 | 0.0 | 2.93 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.10 Other | | 0.07084 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164608 -515.81731 -515.81731 362.56803 134.75275 -89.978197 1042.9295 -515.81731 0 1164700 -515.82128 -515.82128 -2.0569912 -3.0369432 -0.8063733 -2.327657 -515.82128 0 1164800 -515.82133 -515.82133 -1.3692731 -6.7174756 -2.3738986 4.9835548 -515.82133 0 1164900 -515.82133 -515.82133 -0.74683238 -0.49347596 -1.934373 0.18735186 -515.82133 0 1165000 -515.82133 -515.82133 -0.26070838 -0.39755844 -0.11222149 -0.2723452 -515.82133 0 1165100 -515.82133 -515.82133 -0.001549801 -0.0025323541 -0.0008938193 -0.0012232295 -515.82133 0 1165200 -515.82133 -515.82133 -1.8213198e-06 1.8227631e-06 -2.6396274e-06 -4.647095e-06 -515.82133 0 1165271 -515.82133 -515.82133 3.8703762e-08 3.6338179e-08 4.7471058e-08 3.2302048e-08 -515.82133 0 Loop time of 0.899276 on 1 procs for 663 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.817312109 -515.821326507 -515.821326507 Force two-norm initial, final = 0.889988 6.65881e-11 Force max component initial, final = 0.82441 3.75358e-11 Final line search alpha, max atom move = 1 3.75358e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74428 | 0.74428 | 0.74428 | 0.0 | 82.76 Neigh | 0.057808 | 0.057808 | 0.057808 | 0.0 | 6.43 Comm | 0.024343 | 0.024343 | 0.024343 | 0.0 | 2.71 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.09 Other | | 0.07186 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1165271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165271 -515.71317 -515.71317 441.60453 -2.7725106 -58.460392 1386.0465 -515.71317 0 1165300 -515.71954 -515.71954 -88.207792 1.9922397 -154.02732 -112.58829 -515.71954 0 1165400 -515.71998 -515.71998 -4.3933459 1.8969802 7.346616 -22.423634 -515.71998 0 1165500 -515.71998 -515.71998 -0.33706549 -1.7288269 1.1856613 -0.46803081 -515.71998 0 1165600 -515.71998 -515.71998 0.0085748036 0.23766217 -0.27930182 0.067364065 -515.71998 0 1165700 -515.71998 -515.71998 0.001673946 0.086135179 -0.012431279 -0.068682062 -515.71998 0 1165800 -515.71998 -515.71998 -0.099998094 -0.22459479 -0.09130373 0.015904242 -515.71998 0 1165900 -515.71998 -515.71998 0.00069413866 -0.12549492 0.087774731 0.039802602 -515.71998 0 1166000 -515.71998 -515.71998 -0.054526092 -0.076342843 -0.038774944 -0.048460489 -515.71998 0 1166042 -515.71998 -515.71998 -0.06638993 -0.077060385 -0.098251126 -0.023858279 -515.71998 0 Loop time of 0.949366 on 1 procs for 771 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.713172862 -515.719982841 -515.719982841 Force two-norm initial, final = 1.16951 0.000100853 Force max component initial, final = 1.09592 7.77107e-05 Final line search alpha, max atom move = 1 7.77107e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7973 | 0.7973 | 0.7973 | 0.0 | 83.98 Neigh | 0.030233 | 0.030233 | 0.030233 | 0.0 | 3.18 Comm | 0.025685 | 0.025685 | 0.025685 | 0.0 | 2.71 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.09 Other | | 0.09513 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1166042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166042 -515.59671 -515.59671 543.43617 -57.309398 11.433692 1676.1842 -515.59671 0 1166100 -515.60564 -515.60564 -16.522014 -18.65682 -11.090357 -19.818867 -515.60564 0 1166200 -515.60598 -515.60598 0.17860665 7.0446501 -0.63071019 -5.87812 -515.60598 0 1166300 -515.60598 -515.60598 -3.7637306 -1.9552232 -7.2897291 -2.0462393 -515.60598 0 1166400 -515.60598 -515.60598 -0.10634352 -0.092310134 -0.080938049 -0.14578237 -515.60598 0 1166500 -515.60598 -515.60598 -0.0027439929 -0.034802226 0.024974265 0.0015959827 -515.60598 0 1166600 -515.60598 -515.60598 -9.7849665e-05 -0.00029105666 9.5141142e-05 -9.7633474e-05 -515.60598 0 1166700 -515.60598 -515.60598 1.6419502e-07 -1.000829e-06 3.491542e-08 1.4584987e-06 -515.60598 0 1166753 -515.60598 -515.60598 -1.6391508e-08 -9.365856e-09 -1.5802599e-08 -2.4006068e-08 -515.60598 0 Loop time of 0.959453 on 1 procs for 711 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.596710676 -515.605983541 -515.605983541 Force two-norm initial, final = 1.4076 4.88875e-11 Force max component initial, final = 1.32577 1.89849e-11 Final line search alpha, max atom move = 1 1.89849e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79737 | 0.79737 | 0.79737 | 0.0 | 83.11 Neigh | 0.043259 | 0.043259 | 0.043259 | 0.0 | 4.51 Comm | 0.025602 | 0.025602 | 0.025602 | 0.0 | 2.67 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.09 Other | | 0.09215 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 85 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166753 -515.47977 -515.47977 572.78885 -87.070348 11.592743 1793.8442 -515.47977 0 1166800 -515.48955 -515.48955 87.586366 262.67882 -39.141371 39.221644 -515.48955 0 1166900 -515.48997 -515.48997 -2.5182172 -12.190096 29.794991 -25.159547 -515.48997 0 1167000 -515.48998 -515.48998 -0.75202258 0.76243315 -5.2814726 2.2629718 -515.48998 0 1167091 -515.48998 -515.48998 -0.061653529 -0.089894549 -0.038389458 -0.05667658 -515.48998 0 Loop time of 0.44945 on 1 procs for 338 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 = -515.479766781 -515.489981588 -515.489981588 Force two-norm initial, final = 1.50291 0.000113107 Force max component initial, final = 1.41941 7.11733e-05 Final line search alpha, max atom move = 1 7.11733e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3466 | 0.3466 | 0.3466 | 0.0 | 77.12 Neigh | 0.049444 | 0.049444 | 0.049444 | 0.0 | 11.00 Comm | 0.014845 | 0.014845 | 0.014845 | 0.0 | 3.30 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.09 Other | | 0.03809 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1167091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167091 -515.37028 -515.37028 561.14706 -79.440444 34.415866 1728.4658 -515.37028 0 1167100 -515.3777 -515.3777 -327.5179 -443.32534 -174.14726 -365.0811 -515.3777 0 1167200 -515.3795 -515.3795 7.5776473 13.328392 -1.888158 11.292708 -515.3795 0 1167300 -515.37952 -515.37952 1.1761339 2.1979077 -0.047055917 1.3775498 -515.37952 0 1167400 -515.37952 -515.37952 1.1499072 1.6572549 0.82657521 0.96589164 -515.37952 0 1167500 -515.37952 -515.37952 -1.2728585 -0.80122774 -1.0816042 -1.9357436 -515.37952 0 1167600 -515.37952 -515.37952 -0.11704915 -0.060825012 -0.091997733 -0.1983247 -515.37952 0 1167700 -515.37952 -515.37952 -0.24595847 -0.061745388 -0.22597272 -0.45015729 -515.37952 0 1167800 -515.37952 -515.37952 0.056742781 -0.0037781455 -0.11663822 0.29064471 -515.37952 0 1167840 -515.37952 -515.37952 0.00063223513 -0.0019012384 -0.00087209877 0.0046700425 -515.37952 0 Loop time of 0.949676 on 1 procs for 749 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.370283156 -515.379518443 -515.379518443 Force two-norm initial, final = 1.44946 1.33033e-05 Force max component initial, final = 1.36829 3.69657e-06 Final line search alpha, max atom move = 1 3.69657e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79613 | 0.79613 | 0.79613 | 0.0 | 83.83 Neigh | 0.043355 | 0.043355 | 0.043355 | 0.0 | 4.57 Comm | 0.027036 | 0.027036 | 0.027036 | 0.0 | 2.85 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.10 Other | | 0.08208 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1167840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167840 -515.27138 -515.27138 509.25785 -118.79803 36.08807 1610.4835 -515.27138 0 1167900 -515.27908 -515.27908 -82.02242 -165.71601 -174.59912 94.247861 -515.27908 0 1168000 -515.27925 -515.27925 -4.7882308 -5.8921287 -3.1104421 -5.3621214 -515.27925 0 1168100 -515.27925 -515.27925 -0.13899311 -0.53219476 -0.15317106 0.2683865 -515.27925 0 1168200 -515.27925 -515.27925 -0.36762904 -0.25373807 0.39341384 -1.2425629 -515.27925 0 1168300 -515.27925 -515.27925 -0.00095422151 -0.0023423056 0.00063279221 -0.0011531511 -515.27925 0 1168400 -515.27925 -515.27925 -0.0012093396 -0.00028760961 -0.0014907223 -0.001849687 -515.27925 0 1168500 -515.27925 -515.27925 -1.1745629e-05 2.8931587e-05 -3.5602496e-05 -2.8565977e-05 -515.27925 0 1168600 -515.27925 -515.27925 -9.2771019e-08 -9.6805164e-08 -5.5079803e-08 -1.2642809e-07 -515.27925 0 1168700 -515.27925 -515.27925 -3.3278251e-09 -6.7192054e-10 -3.355934e-09 -5.9556206e-09 -515.27925 0 1168793 -515.27925 -515.27925 2.1368049e-08 1.6303121e-08 3.6526831e-08 1.1274196e-08 -515.27925 0 Loop time of 1.32748 on 1 procs for 953 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.271376092 -515.279249007 -515.279249007 Force two-norm initial, final = 1.35097 3.31551e-11 Force max component initial, final = 1.27542 2.8938e-11 Final line search alpha, max atom move = 1 2.8938e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1117 | 1.1117 | 1.1117 | 0.0 | 83.75 Neigh | 0.065069 | 0.065069 | 0.065069 | 0.0 | 4.90 Comm | 0.027028 | 0.027028 | 0.027028 | 0.0 | 2.04 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.07 Other | | 0.1225 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1168793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168793 -515.18397 -515.18397 435.39553 -151.74731 27.823064 1430.1108 -515.18397 0 1168800 -515.1883 -515.1883 10.949431 -255.32691 -93.736219 381.91142 -515.1883 0 1168900 -515.19013 -515.19013 2.8624765 5.3553168 -2.8567617 6.0888745 -515.19013 0 1169000 -515.19015 -515.19015 0.14205062 0.43783612 -0.3770152 0.36533094 -515.19015 0 1169100 -515.19015 -515.19015 0.078281751 0.067788367 0.13992092 0.027135969 -515.19015 0 1169187 -515.19015 -515.19015 0.015080334 0.064931035 -0.02158648 0.0018964455 -515.19015 0 Loop time of 0.423351 on 1 procs for 394 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.183971272 -515.190149114 -515.190149114 Force two-norm initial, final = 1.20176 5.65817e-05 Force max component initial, final = 1.13302 5.14647e-05 Final line search alpha, max atom move = 1 5.14647e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33975 | 0.33975 | 0.33975 | 0.0 | 80.25 Neigh | 0.036191 | 0.036191 | 0.036191 | 0.0 | 8.55 Comm | 0.013067 | 0.013067 | 0.013067 | 0.0 | 3.09 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.09 Other | | 0.03388 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 82 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 : 1169187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169187 -515.10929 -515.10929 386.08564 -111.87579 34.099754 1236.033 -515.10929 0 1169200 -515.11309 -515.11309 -375.61783 -105.40766 -462.66053 -558.78529 -515.11309 0 1169300 -515.11389 -515.11389 -12.02323 15.821864 -79.597852 27.706298 -515.11389 0 1169400 -515.11391 -515.11391 1.3612818 1.2217229 2.2440944 0.61802815 -515.11391 0 1169500 -515.11391 -515.11391 0.87095576 1.1973345 1.4813513 -0.065818455 -515.11391 0 1169600 -515.11391 -515.11391 -0.99560258 -1.9650577 2.2979516 -3.3197017 -515.11391 0 1169700 -515.11391 -515.11391 -0.35939006 -1.0343658 0.16880708 -0.21261144 -515.11391 0 1169800 -515.11391 -515.11391 -0.084490575 -0.12502505 -0.17507405 0.046627376 -515.11391 0 1169836 -515.11391 -515.11391 -0.030127861 -0.013670526 -0.021130485 -0.055582573 -515.11391 0 Loop time of 0.712355 on 1 procs for 649 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.109293002 -515.113907161 -515.113907161 Force two-norm initial, final = 1.03676 8.92336e-05 Force max component initial, final = 0.979592 4.40485e-05 Final line search alpha, max atom move = 1 4.40485e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59939 | 0.59939 | 0.59939 | 0.0 | 84.14 Neigh | 0.034266 | 0.034266 | 0.034266 | 0.0 | 4.81 Comm | 0.020104 | 0.020104 | 0.020104 | 0.0 | 2.82 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.10 Other | | 0.05777 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1169836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169836 -515.04842 -515.04842 330.95015 -60.710172 33.091149 1020.4695 -515.04842 0 1169900 -515.05154 -515.05154 25.780019 18.691416 20.973177 37.675463 -515.05154 0 1170000 -515.0516 -515.0516 -1.1815164 -0.97397523 -1.5469353 -1.0236388 -515.0516 0 1170100 -515.0516 -515.0516 -0.6124466 -0.1896892 -2.1009392 0.45328864 -515.0516 0 1170200 -515.0516 -515.0516 0.0036085128 0.0049432088 0.0054154666 0.00046686301 -515.0516 0 1170300 -515.0516 -515.0516 1.1541122e-07 1.8657584e-07 1.4142924e-07 1.8228572e-08 -515.0516 0 1170395 -515.0516 -515.0516 1.570207e-09 2.6366483e-09 2.3041535e-09 -2.3018084e-10 -515.0516 0 Loop time of 0.614866 on 1 procs for 559 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.048422048 -515.051599981 -515.051599981 Force two-norm initial, final = 0.853923 3.79915e-12 Force max component initial, final = 0.809002 2.09091e-12 Final line search alpha, max atom move = 1 2.09091e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51163 | 0.51163 | 0.51163 | 0.0 | 83.21 Neigh | 0.036417 | 0.036417 | 0.036417 | 0.0 | 5.92 Comm | 0.017576 | 0.017576 | 0.017576 | 0.0 | 2.86 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.09 Other | | 0.0486 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170395 -515.00229 -515.00229 241.27008 -23.810426 -24.759985 772.38064 -515.00229 0 1170400 -515.00351 -515.00351 -376.22333 -360.60936 -360.18828 -407.87236 -515.00351 0 1170500 -515.00414 -515.00414 9.4879999 20.324997 -1.590578 9.7295806 -515.00414 0 1170600 -515.00414 -515.00414 0.031397742 1.3689878 1.0522059 -2.3270004 -515.00414 0 1170700 -515.00414 -515.00414 0.090254732 -0.22551868 0.23281336 0.26346952 -515.00414 0 1170800 -515.00414 -515.00414 0.013411245 0.010587562 0.019079786 0.010566388 -515.00414 0 1170867 -515.00414 -515.00414 0.0001095088 -3.1971911e-05 0.00037479182 -1.4293519e-05 -515.00414 0 Loop time of 0.595722 on 1 procs for 472 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.002294215 -515.004144065 -515.004144065 Force two-norm initial, final = 0.645484 1.36242e-06 Force max component initial, final = 0.61249 3.46699e-07 Final line search alpha, max atom move = 1 3.46699e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5131 | 0.5131 | 0.5131 | 0.0 | 86.13 Neigh | 0.024961 | 0.024961 | 0.024961 | 0.0 | 4.19 Comm | 0.01762 | 0.01762 | 0.01762 | 0.0 | 2.96 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.08 Other | | 0.03947 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1170867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170867 -514.97153 -514.97153 196.00881 59.745484 -25.714537 553.9955 -514.97153 0 1170900 -514.97243 -514.97243 -38.996563 30.698516 -79.543535 -68.14467 -514.97243 0 1171000 -514.97249 -514.97249 -3.9257081 -5.3789023 -2.911653 -3.4865689 -514.97249 0 1171100 -514.97249 -514.97249 1.9488086 1.8075102 2.8493868 1.1895287 -514.97249 0 1171200 -514.97249 -514.97249 0.53978542 -0.030682206 0.93058329 0.71945517 -514.97249 0 1171300 -514.97249 -514.97249 0.019062137 0.073565799 -0.070445243 0.054065854 -514.97249 0 1171383 -514.97249 -514.97249 -0.010523902 -0.014703124 -0.005867496 -0.011001085 -514.97249 0 Loop time of 0.651929 on 1 procs for 516 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.971529925 -514.972494199 -514.972494199 Force two-norm initial, final = 0.465278 1.54001e-05 Force max component initial, final = 0.439404 1.16635e-05 Final line search alpha, max atom move = 1 1.16635e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51788 | 0.51788 | 0.51788 | 0.0 | 79.44 Neigh | 0.052753 | 0.052753 | 0.052753 | 0.0 | 8.09 Comm | 0.014825 | 0.014825 | 0.014825 | 0.0 | 2.27 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.08 Other | | 0.06587 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171383 -514.95541 -514.95541 79.767781 -28.929411 -18.833198 287.06595 -514.95541 0 1171400 -514.95563 -514.95563 21.969304 -16.963537 -4.8862497 87.7577 -514.95563 0 1171500 -514.95567 -514.95567 -5.3608099 -8.2867875 7.4480701 -15.243712 -514.95567 0 1171600 -514.95567 -514.95567 -0.23919239 -0.38604579 -0.098348554 -0.23318284 -514.95567 0 1171700 -514.95567 -514.95567 -0.020243813 -0.093379763 -0.061669786 0.094318111 -514.95567 0 1171800 -514.95567 -514.95567 0.00024058034 0.00053909975 0.0035099346 -0.0033272933 -514.95567 0 1171900 -514.95567 -514.95567 1.2117892e-05 -4.0173503e-05 5.8267603e-05 1.8259574e-05 -514.95567 0 1172000 -514.95567 -514.95567 4.320065e-07 4.0344371e-07 4.2967842e-07 4.6289737e-07 -514.95567 0 1172085 -514.95567 -514.95567 5.7077428e-08 8.3559804e-08 6.7812617e-08 1.9859864e-08 -514.95567 0 Loop time of 0.702862 on 1 procs for 702 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 = -514.955409294 -514.955673635 -514.955673635 Force two-norm initial, final = 0.241371 9.23488e-11 Force max component initial, final = 0.227726 6.62924e-11 Final line search alpha, max atom move = 1 6.62924e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60497 | 0.60497 | 0.60497 | 0.0 | 86.07 Neigh | 0.020598 | 0.020598 | 0.020598 | 0.0 | 2.93 Comm | 0.019247 | 0.019247 | 0.019247 | 0.0 | 2.74 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.09 Other | | 0.05727 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1172085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172085 -514.95151 -514.95151 14.862377 -6.7280168 -12.401392 63.716539 -514.95151 0 1172100 -514.95153 -514.95153 -2.8244021 -4.0531447 -1.5270385 -2.893023 -514.95153 0 1172200 -514.95153 -514.95153 -0.23095469 -0.40909713 -0.13529175 -0.14847518 -514.95153 0 1172300 -514.95153 -514.95153 -0.037501923 -0.068892807 -0.011812873 -0.031800089 -514.95153 0 1172354 -514.95153 -514.95153 -0.031106557 0.058563045 -0.10319184 -0.048690876 -514.95153 0 Loop time of 0.254492 on 1 procs for 269 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.951513364 -514.951527197 -514.951527197 Force two-norm initial, final = 0.0545804 0.000129735 Force max component initial, final = 0.0505492 8.18684e-05 Final line search alpha, max atom move = 1 8.18684e-05 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22162 | 0.22162 | 0.22162 | 0.0 | 87.08 Neigh | 0.0038702 | 0.0038702 | 0.0038702 | 0.0 | 1.52 Comm | 0.0069408 | 0.0069408 | 0.0069408 | 0.0 | 2.73 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.10 Other | | 0.02175 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172354 -514.95996 -514.95996 -36.417614 42.456116 -5.8543681 -145.85459 -514.95996 0 1172400 -514.96002 -514.96002 4.6813874 6.1566836 -2.1223606 10.009839 -514.96002 0 1172500 -514.96003 -514.96003 -0.5994276 -0.34580171 -0.92644143 -0.52603966 -514.96003 0 1172600 -514.96003 -514.96003 -0.098721583 -0.14186845 -0.11074133 -0.043554962 -514.96003 0 1172700 -514.96003 -514.96003 -0.21349397 -0.082010871 -0.39725939 -0.16121166 -514.96003 0 1172800 -514.96003 -514.96003 -0.0042640874 -0.006958055 -0.0026413838 -0.0031928233 -514.96003 0 1172816 -514.96003 -514.96003 0.007318411 0.017201744 0.0037528935 0.0010005956 -514.96003 0 Loop time of 0.501617 on 1 procs for 462 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.959957529 -514.960025794 -514.960025794 Force two-norm initial, final = 0.126232 1.41599e-05 Force max component initial, final = 0.115715 1.36464e-05 Final line search alpha, max atom move = 1 1.36464e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43168 | 0.43168 | 0.43168 | 0.0 | 86.06 Neigh | 0.0057719 | 0.0057719 | 0.0057719 | 0.0 | 1.15 Comm | 0.027477 | 0.027477 | 0.027477 | 0.0 | 5.48 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.09 Other | | 0.03613 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172816 -514.98119 -514.98119 -125.32036 1.2393347 0.95752013 -378.15792 -514.98119 0 1172900 -514.98166 -514.98166 3.2297744 6.590231 17.631056 -14.531964 -514.98166 0 1173000 -514.98166 -514.98166 -1.3353253 -4.0283312 -0.39790059 0.4202558 -514.98166 0 1173100 -514.98166 -514.98166 -0.84030212 1.1571839 -0.3940535 -3.2840368 -514.98166 0 1173200 -514.98166 -514.98166 -0.30864498 -0.010041748 -0.83184251 -0.084050696 -514.98166 0 1173270 -514.98166 -514.98166 -0.069716828 -0.062053566 -0.10215172 -0.044945198 -514.98166 0 Loop time of 0.444349 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 = -514.981189515 -514.98166202 -514.98166202 Force two-norm initial, final = 0.315458 0.000110124 Force max component initial, final = 0.300004 8.10303e-05 Final line search alpha, max atom move = 1 8.10303e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37185 | 0.37185 | 0.37185 | 0.0 | 83.68 Neigh | 0.022904 | 0.022904 | 0.022904 | 0.0 | 5.15 Comm | 0.012887 | 0.012887 | 0.012887 | 0.0 | 2.90 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.10 Other | | 0.03621 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1173270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173270 -515.01778 -515.01778 -200.91387 -14.337975 9.7263116 -598.12995 -515.01778 0 1173300 -515.01886 -515.01886 -52.203329 -32.731806 -19.104553 -104.77363 -515.01886 0 1173400 -515.01899 -515.01899 -1.9552483 -5.4644322 -6.215422 5.8141093 -515.01899 0 1173500 -515.01899 -515.01899 -0.040426775 -0.4560689 0.038977328 0.29581124 -515.01899 0 1173600 -515.01899 -515.01899 0.64748775 0.19223252 0.57635563 1.1738751 -515.01899 0 1173700 -515.01899 -515.01899 -0.025685508 -0.015478496 -0.027743457 -0.033834571 -515.01899 0 1173800 -515.01899 -515.01899 -0.0016053359 -0.0010762092 0.0010575501 -0.0047973487 -515.01899 0 1173900 -515.01899 -515.01899 -1.5246464e-06 8.9372501e-07 -5.0195325e-06 -4.4813183e-07 -515.01899 0 1174000 -515.01899 -515.01899 -1.0351495e-08 3.3643433e-08 -2.9691264e-08 -3.5006656e-08 -515.01899 0 1174007 -515.01899 -515.01899 1.9661438e-08 -2.2616419e-06 1.7774587e-06 5.4316751e-07 -515.01899 0 Loop time of 0.940228 on 1 procs for 737 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.017784585 -515.018992049 -515.018992049 Force two-norm initial, final = 0.499475 2.33343e-09 Force max component initial, final = 0.47446 1.79371e-09 Final line search alpha, max atom move = 1 1.79371e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75395 | 0.75395 | 0.75395 | 0.0 | 80.19 Neigh | 0.087051 | 0.087051 | 0.087051 | 0.0 | 9.26 Comm | 0.022702 | 0.022702 | 0.022702 | 0.0 | 2.41 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.08 Other | | 0.07557 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174007 -515.06979 -515.06979 -262.60113 40.862972 -26.864516 -801.80185 -515.06979 0 1174100 -515.07193 -515.07193 16.813808 9.1090938 10.322065 31.010265 -515.07193 0 1174200 -515.07198 -515.07198 0.059081567 -12.376549 5.6234304 6.930363 -515.07198 0 1174300 -515.07199 -515.07199 -0.086563335 -1.7811691 -0.41847905 1.9399581 -515.07199 0 1174390 -515.07199 -515.07199 -0.00049694855 0.0010486405 -0.0019447691 -0.00059471703 -515.07199 0 Loop time of 0.639557 on 1 procs for 383 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.069789407 -515.071987019 -515.071987019 Force two-norm initial, final = 0.670857 1.15332e-05 Force max component initial, final = 0.635906 2.9922e-06 Final line search alpha, max atom move = 1 2.9922e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42003 | 0.42003 | 0.42003 | 0.0 | 65.67 Neigh | 0.11338 | 0.11338 | 0.11338 | 0.0 | 17.73 Comm | 0.027825 | 0.027825 | 0.027825 | 0.0 | 4.35 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.01 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.06 Other | | 0.07789 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 154 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 : 1174390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174390 -515.13613 -515.13613 -321.66583 83.223935 -54.965651 -993.25578 -515.13613 0 1174400 -515.13868 -515.13868 47.72369 33.146289 0.42732868 109.59745 -515.13868 0 1174500 -515.13956 -515.13956 -8.9897744 0.82232668 -14.767077 -13.024573 -515.13956 0 1174600 -515.13957 -515.13957 0.17478032 0.39611136 1.4998808 -1.3716512 -515.13957 0 1174700 -515.13957 -515.13957 0.0014028427 -0.037754151 0.058362764 -0.016400085 -515.13957 0 1174734 -515.13957 -515.13957 0.027782573 0.030679128 0.030388475 0.022280117 -515.13957 0 Loop time of 0.355106 on 1 procs for 344 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 = -515.136127033 -515.139569334 -515.139569334 Force two-norm initial, final = 0.833962 4.74472e-05 Force max component initial, final = 0.787563 2.43175e-05 Final line search alpha, max atom move = 1 2.43175e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28488 | 0.28488 | 0.28488 | 0.0 | 80.23 Neigh | 0.030726 | 0.030726 | 0.030726 | 0.0 | 8.65 Comm | 0.010945 | 0.010945 | 0.010945 | 0.0 | 3.08 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.10 Other | | 0.02814 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 75 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174734 -515.21613 -515.21613 -358.78534 129.25762 -50.419902 -1155.1937 -515.21613 0 1174800 -515.22078 -515.22078 -13.514683 -5.2544712 -28.090455 -7.1991232 -515.22078 0 1174900 -515.2209 -515.2209 0.026242837 0.11346408 0.060548854 -0.095284428 -515.2209 0 1175000 -515.2209 -515.2209 0.062573489 0.073318744 0.052714283 0.061687441 -515.2209 0 1175100 -515.2209 -515.2209 -0.00089540563 -0.0012839659 -0.00092398049 -0.0004782705 -515.2209 0 1175132 -515.2209 -515.2209 -0.0011136898 -0.0010158618 -0.001389421 -0.00093578662 -515.2209 0 Loop time of 0.426372 on 1 procs for 398 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 = -515.21613142 -515.220900431 -515.220900431 Force two-norm initial, final = 0.972651 1.5927e-06 Force max component initial, final = 0.915705 1.10105e-06 Final line search alpha, max atom move = 1 1.10105e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3463 | 0.3463 | 0.3463 | 0.0 | 81.22 Neigh | 0.032145 | 0.032145 | 0.032145 | 0.0 | 7.54 Comm | 0.012893 | 0.012893 | 0.012893 | 0.0 | 3.02 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.09 Other | | 0.03455 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175132 -515.30849 -515.30849 -407.9323 152.85016 -42.82943 -1333.8176 -515.30849 0 1175200 -515.31444 -515.31444 -76.045373 -141.02478 -32.615331 -54.496005 -515.31444 0 1175300 -515.31464 -515.31464 1.5963155 8.5280992 1.0570064 -4.7961591 -515.31464 0 1175400 -515.31464 -515.31464 -2.1136047 -2.3657916 -3.8132138 -0.16180877 -515.31464 0 1175500 -515.31464 -515.31464 -0.049891476 -0.040193323 0.034066996 -0.1435481 -515.31464 0 1175600 -515.31464 -515.31464 -0.027007868 0.016302577 -0.079901005 -0.017425175 -515.31464 0 1175658 -515.31464 -515.31464 -0.0071295661 0.0034687938 -0.0084156553 -0.016441837 -515.31464 0 Loop time of 0.60624 on 1 procs for 526 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.308488996 -515.314643296 -515.314643296 Force two-norm initial, final = 1.12132 1.93796e-05 Force max component initial, final = 1.05696 1.30301e-05 Final line search alpha, max atom move = 1 1.30301e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49044 | 0.49044 | 0.49044 | 0.0 | 80.90 Neigh | 0.052164 | 0.052164 | 0.052164 | 0.0 | 8.60 Comm | 0.017111 | 0.017111 | 0.017111 | 0.0 | 2.82 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.08 Other | | 0.04593 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 91 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175658 -515.41136 -515.41136 -517.94601 62.794613 -60.414606 -1556.218 -515.41136 0 1175700 -515.419 -515.419 86.675003 123.29707 230.12465 -93.396713 -515.419 0 1175800 -515.41932 -515.41932 43.699117 48.57779 51.454822 31.06474 -515.41932 0 1175900 -515.41934 -515.41934 -1.0476387 -1.6815224 -2.5921015 1.1307077 -515.41934 0 1176000 -515.41934 -515.41934 0.10847013 0.47211866 0.069847846 -0.21655611 -515.41934 0 1176100 -515.41934 -515.41934 -0.036436606 -0.01218824 -0.0339259 -0.063195678 -515.41934 0 1176200 -515.41934 -515.41934 -0.0011414669 -0.001303974 -0.0015842732 -0.00053615339 -515.41934 0 1176300 -515.41934 -515.41934 -2.7414986e-05 -1.9198963e-05 -3.0950693e-05 -3.2095303e-05 -515.41934 0 1176400 -515.41934 -515.41934 -6.3577801e-07 -1.0628114e-06 -2.9587675e-07 -5.4864586e-07 -515.41934 0 1176460 -515.41934 -515.41934 2.2388227e-08 -8.9296492e-09 2.7163609e-08 4.8930721e-08 -515.41934 0 Loop time of 0.835903 on 1 procs for 802 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.411362188 -515.419341355 -515.419341355 Force two-norm initial, final = 1.2976 5.0125e-11 Force max component initial, final = 1.23276 3.87637e-11 Final line search alpha, max atom move = 1 3.87637e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70811 | 0.70811 | 0.70811 | 0.0 | 84.71 Neigh | 0.039794 | 0.039794 | 0.039794 | 0.0 | 4.76 Comm | 0.023052 | 0.023052 | 0.023052 | 0.0 | 2.76 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.09 Other | | 0.06404 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176460 -515.52464 -515.52464 -653.71738 -18.821984 -48.596339 -1893.7338 -515.52464 0 1176500 -515.53476 -515.53476 53.123408 26.129153 16.919766 116.32131 -515.53476 0 1176600 -515.53545 -515.53545 -1.1795366 11.794417 -13.743021 -1.5900057 -515.53545 0 1176700 -515.53546 -515.53546 0.014866039 -0.18325375 -0.43877149 0.66662336 -515.53546 0 1176800 -515.53546 -515.53546 0.099134546 0.029427644 0.31260779 -0.044631798 -515.53546 0 1176900 -515.53546 -515.53546 -0.14462778 -0.25754154 0.00060642154 -0.17694823 -515.53546 0 1177000 -515.53546 -515.53546 -0.0029567355 -0.0038641684 -0.0020876929 -0.0029183451 -515.53546 0 1177060 -515.53546 -515.53546 -3.8759341e-05 -0.00018843442 0.00021213363 -0.00013997724 -515.53546 0 Loop time of 0.709192 on 1 procs for 600 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.524638518 -515.535456398 -515.535456398 Force two-norm initial, final = 1.56332 2.77139e-07 Force max component initial, final = 1.49952 1.67889e-07 Final line search alpha, max atom move = 1 1.67889e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60409 | 0.60409 | 0.60409 | 0.0 | 85.18 Neigh | 0.031513 | 0.031513 | 0.031513 | 0.0 | 4.44 Comm | 0.01624 | 0.01624 | 0.01624 | 0.0 | 2.29 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.08 Other | | 0.05664 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177060 -515.64714 -515.64714 -622.24354 -2.9124715 -10.729172 -1853.089 -515.64714 0 1177100 -515.65715 -515.65715 -136.51831 -65.321805 -244.32939 -99.903718 -515.65715 0 1177200 -515.65765 -515.65765 5.7313656 6.372662 5.3648184 5.4566164 -515.65765 0 1177300 -515.65767 -515.65767 0.0510858 0.15281773 0.32355233 -0.32311265 -515.65767 0 1177400 -515.65767 -515.65767 0.18750335 -0.1160249 0.1819552 0.49657975 -515.65767 0 1177500 -515.65767 -515.65767 -0.1021318 -0.19409484 -0.12685004 0.014549491 -515.65767 0 1177600 -515.65767 -515.65767 -0.067837096 -0.060314433 -0.11836674 -0.024830115 -515.65767 0 1177700 -515.65767 -515.65767 -0.1837596 -0.16832196 -0.12988176 -0.25307509 -515.65767 0 1177800 -515.65767 -515.65767 0.30223415 0.75254341 1.1361549 -0.98199582 -515.65767 0 1177842 -515.65767 -515.65767 0.0075707232 -0.03064237 0.017038871 0.036315668 -515.65767 0 Loop time of 1.05776 on 1 procs for 782 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.647143193 -515.657666173 -515.657666173 Force two-norm initial, final = 1.53238 4.15221e-05 Force max component initial, final = 1.46658 2.87454e-05 Final line search alpha, max atom move = 1 2.87454e-05 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88352 | 0.88352 | 0.88352 | 0.0 | 83.53 Neigh | 0.047402 | 0.047402 | 0.047402 | 0.0 | 4.48 Comm | 0.039727 | 0.039727 | 0.039727 | 0.0 | 3.76 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.07 Other | | 0.08617 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1177842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177842 -515.76659 -515.76659 -587.07145 -27.936217 -14.267118 -1719.011 -515.76659 0 1177900 -515.7755 -515.7755 -79.478455 -85.689155 -94.044332 -58.701879 -515.7755 0 1178000 -515.7758 -515.7758 -0.75053976 -0.5906176 -1.0746726 -0.58632905 -515.7758 0 1178100 -515.7758 -515.7758 -0.53953395 -1.3251906 -0.65467755 0.36126625 -515.7758 0 1178200 -515.7758 -515.7758 -0.0057011734 -0.066006555 0.036072104 0.012830931 -515.7758 0 1178252 -515.7758 -515.7758 -0.0042550073 -0.015172168 0.040337058 -0.037929912 -515.7758 0 Loop time of 0.616371 on 1 procs for 410 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.766591322 -515.775800296 -515.775800296 Force two-norm initial, final = 1.42423 4.64183e-05 Force max component initial, final = 1.35984 3.18959e-05 Final line search alpha, max atom move = 1 3.18959e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49106 | 0.49106 | 0.49106 | 0.0 | 79.67 Neigh | 0.06281 | 0.06281 | 0.06281 | 0.0 | 10.19 Comm | 0.012649 | 0.012649 | 0.012649 | 0.0 | 2.05 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.07 Other | | 0.04936 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1178252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178252 -515.871 -515.871 -487.59281 -80.060904 57.526233 -1440.2438 -515.871 0 1178300 -515.8771 -515.8771 -51.819405 -90.090007 19.602273 -84.97048 -515.8771 0 1178400 -515.87745 -515.87745 54.889102 63.550132 58.024444 43.092731 -515.87745 0 1178500 -515.87747 -515.87747 -0.011712541 1.9032545 -0.38048941 -1.5579027 -515.87747 0 1178600 -515.87747 -515.87747 -0.29602757 -0.57984976 -0.11293938 -0.19529358 -515.87747 0 1178700 -515.87747 -515.87747 -0.23222902 -0.046233135 -0.59635673 -0.054097186 -515.87747 0 1178800 -515.87747 -515.87747 -0.032535968 -0.10034954 0.018727812 -0.015986171 -515.87747 0 1178845 -515.87747 -515.87747 0.0013595979 -0.0032357345 0.0074489502 -0.00013442207 -515.87747 0 Loop time of 0.68512 on 1 procs for 593 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.870995687 -515.877466358 -515.877466358 Force two-norm initial, final = 1.19719 1.59526e-05 Force max component initial, final = 1.13884 5.88795e-06 Final line search alpha, max atom move = 1 5.88795e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56646 | 0.56646 | 0.56646 | 0.0 | 82.68 Neigh | 0.044035 | 0.044035 | 0.044035 | 0.0 | 6.43 Comm | 0.019198 | 0.019198 | 0.019198 | 0.0 | 2.80 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.09 Other | | 0.05471 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1178845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178845 -515.94751 -515.94751 -404.90834 -231.51483 79.494713 -1062.7049 -515.94751 0 1178900 -515.9509 -515.9509 -53.920057 -65.581263 -9.7162727 -86.462635 -515.9509 0 1179000 -515.951 -515.951 2.454196 -0.064596498 1.9479252 5.4792594 -515.951 0 1179100 -515.951 -515.951 0.2180996 -0.23891036 -0.85351465 1.7467238 -515.951 0 1179200 -515.95101 -515.95101 2.1595298 2.2336503 3.0360552 1.2088839 -515.95101 0 1179300 -515.95101 -515.95101 0.00054815039 0.0031699438 0.00013574445 -0.001661237 -515.95101 0 1179400 -515.95101 -515.95101 8.9867645e-07 1.2148787e-05 3.5343628e-07 -9.8061941e-06 -515.95101 0 1179406 -515.95101 -515.95101 3.3491128e-07 1.659596e-06 4.6862588e-06 -5.341121e-06 -515.95101 0 Loop time of 0.608046 on 1 procs for 561 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.947509437 -515.951005085 -515.951005085 Force two-norm initial, final = 0.903168 1.80474e-08 Force max component initial, final = 0.840027 4.22227e-09 Final line search alpha, max atom move = 1 4.22227e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50813 | 0.50813 | 0.50813 | 0.0 | 83.57 Neigh | 0.03583 | 0.03583 | 0.03583 | 0.0 | 5.89 Comm | 0.016889 | 0.016889 | 0.016889 | 0.0 | 2.78 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.09 Other | | 0.04654 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1179406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179406 -515.98746 -515.98746 -232.00595 -307.58803 166.24198 -554.67179 -515.98746 0 1179500 -515.98838 -515.98838 -11.950287 -5.8723274 -19.193545 -10.78499 -515.98838 0 1179600 -515.98839 -515.98839 0.79839238 0.56277538 1.6672406 0.16516117 -515.98839 0 1179700 -515.98839 -515.98839 -0.13979488 -0.25883028 -0.11954494 -0.041009406 -515.98839 0 1179800 -515.98839 -515.98839 -0.072148914 -0.026266002 0.0057458735 -0.19592661 -515.98839 0 1179900 -515.98839 -515.98839 -0.0036231948 -0.015354426 -0.014422055 0.018906896 -515.98839 0 1180000 -515.98839 -515.98839 -0.000914813 -0.0019744877 -0.0016194468 0.00084949548 -515.98839 0 1180086 -515.98839 -515.98839 0.0050942222 0.0051152338 0.0045497815 0.0056176513 -515.98839 0 Loop time of 0.801517 on 1 procs for 680 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.987456353 -515.98838781 -515.98838781 Force two-norm initial, final = 0.536711 8.08255e-06 Force max component initial, final = 0.438332 4.4395e-06 Final line search alpha, max atom move = 1 4.4395e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68558 | 0.68558 | 0.68558 | 0.0 | 85.54 Neigh | 0.027267 | 0.027267 | 0.027267 | 0.0 | 3.40 Comm | 0.021704 | 0.021704 | 0.021704 | 0.0 | 2.71 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.10 Other | | 0.06604 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1180086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180086 -515.98689 -515.98689 -45.073866 -367.03784 247.02268 -15.206447 -515.98689 0 1180100 -515.98693 -515.98693 -3.7011126 -4.2075381 -5.3515323 -1.5442675 -515.98693 0 1180200 -515.98693 -515.98693 0.069565557 0.072037849 0.060624053 0.076034769 -515.98693 0 1180300 -515.98693 -515.98693 0.00022726658 0.00034075862 7.7283891e-05 0.00026375723 -515.98693 0 1180365 -515.98693 -515.98693 -1.6539749e-06 -1.4937144e-06 -7.4384933e-06 3.9702829e-06 -515.98693 0 Loop time of 0.272853 on 1 procs for 279 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 = -515.986891839 -515.986930072 -515.986930072 Force two-norm initial, final = 0.349788 3.51421e-08 Force max component initial, final = 0.290012 7.94816e-09 Final line search alpha, max atom move = 1 7.94816e-09 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24079 | 0.24079 | 0.24079 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075405 | 0.0075405 | 0.0075405 | 0.0 | 2.76 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.10 Other | | 0.02419 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180365 -515.95081 -515.95081 123.94327 -398.30792 302.93548 467.20226 -515.95081 0 1180400 -515.9515 -515.9515 51.926119 -58.995198 47.736595 167.03696 -515.9515 0 1180500 -515.95155 -515.95155 0.4686884 -0.032241131 0.31492378 1.1233825 -515.95155 0 1180600 -515.95155 -515.95155 -1.1761703 -2.1117096 0.11167393 -1.5284753 -515.95155 0 1180700 -515.95155 -515.95155 0.71447651 1.1597781 0.59482034 0.38883109 -515.95155 0 1180783 -515.95155 -515.95155 -0.029325887 -0.034030075 -0.033633251 -0.020314336 -515.95155 0 Loop time of 0.476339 on 1 procs for 418 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.950812021 -515.951546189 -515.951546189 Force two-norm initial, final = 0.555645 5.7348e-05 Force max component initial, final = 0.369147 2.68959e-05 Final line search alpha, max atom move = 1 2.68959e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40307 | 0.40307 | 0.40307 | 0.0 | 84.62 Neigh | 0.026368 | 0.026368 | 0.026368 | 0.0 | 5.54 Comm | 0.012484 | 0.012484 | 0.012484 | 0.0 | 2.62 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.08 Other | | 0.03395 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1180783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180783 -515.89021 -515.89021 255.76053 -389.73311 328.77617 828.23854 -515.89021 0 1180800 -515.892 -515.892 -33.706542 -32.549675 82.48623 -151.05618 -515.892 0 1180900 -515.8923 -515.8923 -2.8704988 -2.1684027 -2.1176012 -4.3254925 -515.8923 0 1181000 -515.8923 -515.8923 -0.22137893 -0.23692483 -0.16294297 -0.264269 -515.8923 0 1181100 -515.8923 -515.8923 -8.0204502e-05 0.00042474471 -0.00091887636 0.00025351815 -515.8923 0 1181173 -515.8923 -515.8923 -0.00048910547 -0.0005753057 -0.00043220799 -0.00045980272 -515.8923 0 Loop time of 0.400265 on 1 procs for 390 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.89021231 -515.892297112 -515.892297112 Force two-norm initial, final = 0.799395 6.84226e-07 Force max component initial, final = 0.654461 4.54771e-07 Final line search alpha, max atom move = 1 4.54771e-07 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32985 | 0.32985 | 0.32985 | 0.0 | 82.41 Neigh | 0.025155 | 0.025155 | 0.025155 | 0.0 | 6.28 Comm | 0.011953 | 0.011953 | 0.011953 | 0.0 | 2.99 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.10 Other | | 0.03283 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1181173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181173 -515.95465 -515.95465 -319.15449 -62.128148 -3.9719068 -891.36342 -515.95465 0 1181200 -515.95688 -515.95688 -146.33144 -28.292552 -218.39814 -192.30362 -515.95688 0 1181300 -515.9571 -515.9571 1.2628467 1.0599235 1.2432457 1.4853709 -515.9571 0 1181400 -515.9571 -515.9571 1.0871584 1.9865331 0.062172662 1.2127694 -515.9571 0 1181500 -515.9571 -515.9571 0.30785754 0.354328 0.24178424 0.3274604 -515.9571 0 1181600 -515.9571 -515.9571 0.00083167951 -0.00019915545 -0.0010699746 0.0037641686 -515.9571 0 1181700 -515.9571 -515.9571 -1.8064146e-05 -6.4278108e-05 8.0374623e-05 -7.0288955e-05 -515.9571 0 1181732 -515.9571 -515.9571 -6.509073e-06 -7.0428913e-05 -0.00010978961 0.00016069131 -515.9571 0 Loop time of 0.586816 on 1 procs for 559 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.954646269 -515.957099928 -515.957099928 Force two-norm initial, final = 0.742634 1.70133e-07 Force max component initial, final = 0.704452 1.27006e-07 Final line search alpha, max atom move = 1 1.27006e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4828 | 0.4828 | 0.4828 | 0.0 | 82.27 Neigh | 0.037992 | 0.037992 | 0.037992 | 0.0 | 6.47 Comm | 0.017479 | 0.017479 | 0.017479 | 0.0 | 2.98 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.10 Other | | 0.04787 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 77 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 : 1181732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181732 -515.88915 -515.88915 311.82825 -375.37739 376.57015 934.29199 -515.88915 0 1181800 -515.89166 -515.89166 -5.9549851 -34.974337 28.029207 -10.919825 -515.89166 0 1181900 -515.89173 -515.89173 -0.87252148 -1.4271068 -0.64372947 -0.54672816 -515.89173 0 1182000 -515.89173 -515.89173 -1.0764652 -1.8363891 0.27404994 -1.6670565 -515.89173 0 1182100 -515.89173 -515.89173 0.18234212 0.61695228 -2.1923453 2.1224194 -515.89173 0 1182200 -515.89173 -515.89173 0.020599212 0.011181104 0.032613236 0.018003296 -515.89173 0 1182234 -515.89173 -515.89173 0.0011613517 0.0015216657 0.0011958036 0.00076658581 -515.89173 0 Loop time of 0.588951 on 1 procs for 502 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889146734 -515.891726713 -515.891726713 Force two-norm initial, final = 0.884173 3.16348e-06 Force max component initial, final = 0.738229 1.20282e-06 Final line search alpha, max atom move = 1 1.20282e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48322 | 0.48322 | 0.48322 | 0.0 | 82.05 Neigh | 0.020956 | 0.020956 | 0.020956 | 0.0 | 3.56 Comm | 0.030126 | 0.030126 | 0.030126 | 0.0 | 5.12 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.08 Other | | 0.05405 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182234 -515.81866 -515.81866 367.79377 -290.04416 350.20838 1043.2171 -515.81866 0 1182300 -515.82173 -515.82173 -4.5713642 -3.3734568 -7.3269969 -3.0136389 -515.82173 0 1182400 -515.82177 -515.82177 0.54673501 1.1009275 -2.4991292 3.0384067 -515.82177 0 1182500 -515.82177 -515.82177 -0.65845613 0.98105982 -1.8907083 -1.0657199 -515.82177 0 1182600 -515.82177 -515.82177 -0.00945092 -0.023674995 0.00015305337 -0.0048308181 -515.82177 0 1182700 -515.82177 -515.82177 -2.8657632e-06 -7.564627e-05 2.5394169e-05 4.1654811e-05 -515.82177 0 1182800 -515.82177 -515.82177 -7.1630077e-08 -6.7955301e-08 -1.2862675e-07 -1.8308175e-08 -515.82177 0 1182900 -515.82177 -515.82177 1.1581093e-08 8.351155e-09 1.9235484e-08 7.1566406e-09 -515.82177 0 Loop time of 0.762718 on 1 procs for 666 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.818664162 -515.821770113 -515.821770113 Force two-norm initial, final = 0.938873 1.84583e-11 Force max component initial, final = 0.824453 1.5204e-11 Final line search alpha, max atom move = 1 1.5204e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65077 | 0.65077 | 0.65077 | 0.0 | 85.32 Neigh | 0.037609 | 0.037609 | 0.037609 | 0.0 | 4.93 Comm | 0.018718 | 0.018718 | 0.018718 | 0.0 | 2.45 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.09 Other | | 0.05481 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 57 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 : 1182900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182900 -515.75322 -515.75322 390.63114 -173.53622 308.78406 1036.6456 -515.75322 0 1183000 -515.75616 -515.75616 -10.778906 -20.069964 17.439039 -29.705792 -515.75616 0 1183100 -515.7562 -515.7562 1.1566392 2.161214 3.5584123 -2.2497088 -515.7562 0 1183200 -515.75621 -515.75621 -0.71957426 -0.0016336212 -1.0751985 -1.0818906 -515.75621 0 1183300 -515.75621 -515.75621 -0.025984823 -0.12562074 -0.050781672 0.098447939 -515.75621 0 1183338 -515.75621 -515.75621 -0.016907224 -0.012930445 -0.0064923258 -0.031298902 -515.75621 0 Loop time of 0.560586 on 1 procs for 438 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.753219144 -515.756206405 -515.756206405 Force two-norm initial, final = 0.904787 4.03328e-05 Force max component initial, final = 0.819446 2.47398e-05 Final line search alpha, max atom move = 1 2.47398e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4257 | 0.4257 | 0.4257 | 0.0 | 75.94 Neigh | 0.078094 | 0.078094 | 0.078094 | 0.0 | 13.93 Comm | 0.014803 | 0.014803 | 0.014803 | 0.0 | 2.64 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.08 Other | | 0.04145 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1183338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183338 -515.6992 -515.6992 377.25847 -62.74714 255.51927 939.00329 -515.6992 0 1183400 -515.70151 -515.70151 -16.430228 -15.806856 -10.466741 -23.017087 -515.70151 0 1183500 -515.70158 -515.70158 -6.8340345 -2.6780356 -10.790814 -7.033254 -515.70158 0 1183600 -515.70158 -515.70158 -0.90384774 -0.99460834 -1.1590889 -0.55784597 -515.70158 0 1183700 -515.70158 -515.70158 0.032987756 0.055347123 0.01074537 0.032870773 -515.70158 0 1183800 -515.70158 -515.70158 -4.6713357e-08 -1.9980073e-06 1.8671611e-06 -9.2938324e-09 -515.70158 0 1183891 -515.70158 -515.70158 -2.2124267e-07 -3.992166e-07 5.2339704e-08 -3.1685112e-07 -515.70158 0 Loop time of 0.598784 on 1 procs for 553 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.69919847 -515.701580352 -515.701580352 Force two-norm initial, final = 0.80487 4.06291e-10 Force max component initial, final = 0.742445 3.15739e-10 Final line search alpha, max atom move = 1 3.15739e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5074 | 0.5074 | 0.5074 | 0.0 | 84.74 Neigh | 0.028545 | 0.028545 | 0.028545 | 0.0 | 4.77 Comm | 0.01609 | 0.01609 | 0.01609 | 0.0 | 2.69 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.09 Other | | 0.04612 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1183891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183891 -515.65852 -515.65852 286.20606 -74.287017 180.63595 752.26924 -515.65852 0 1183900 -515.65966 -515.65966 -0.68300396 14.018538 10.03869 -26.10624 -515.65966 0 1184000 -515.65999 -515.65999 -1.0996593 -2.3972288 4.2112668 -5.1130158 -515.65999 0 1184100 -515.65999 -515.65999 1.0783968 1.0684415 0.81938728 1.3473616 -515.65999 0 1184200 -515.65999 -515.65999 -0.041514106 -0.11661964 -0.06323282 0.055310144 -515.65999 0 1184300 -515.65999 -515.65999 0.010033874 0.044184417 0.0010942021 -0.015176997 -515.65999 0 1184338 -515.65999 -515.65999 0.0012453283 -0.00172977 -0.00046179595 0.0059275508 -515.65999 0 Loop time of 0.467074 on 1 procs for 447 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.658518908 -515.659990548 -515.659990548 Force two-norm initial, final = 0.639562 4.92352e-06 Force max component initial, final = 0.594942 4.68773e-06 Final line search alpha, max atom move = 1 4.68773e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38981 | 0.38981 | 0.38981 | 0.0 | 83.46 Neigh | 0.015941 | 0.015941 | 0.015941 | 0.0 | 3.41 Comm | 0.012804 | 0.012804 | 0.012804 | 0.0 | 2.74 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.0017376 | 0.0017376 | 0.0017376 | 0.0 | 0.37 Other | | 0.04669 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1184338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184338 -515.63226 -515.63226 231.65602 6.9112233 124.27901 563.77781 -515.63226 0 1184400 -515.63302 -515.63302 -20.249079 -41.492538 -5.4399837 -13.814715 -515.63302 0 1184500 -515.63303 -515.63303 0.096545674 -0.69701339 0.47432204 0.51232837 -515.63303 0 1184600 -515.63303 -515.63303 0.00071375547 0.013482451 0.0039638195 -0.015305004 -515.63303 0 1184700 -515.63303 -515.63303 -0.00012675964 0.0043540739 -0.0018472741 -0.0028870787 -515.63303 0 1184800 -515.63303 -515.63303 5.2312832e-08 1.4430858e-07 -3.5655653e-08 4.8285569e-08 -515.63303 0 1184849 -515.63303 -515.63303 1.5271448e-08 1.7690985e-08 3.0184478e-08 -2.061118e-09 -515.63303 0 Loop time of 0.503057 on 1 procs for 511 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 = -515.632259933 -515.63302693 -515.63302693 Force two-norm initial, final = 0.472897 3.0007e-11 Force max component initial, final = 0.445955 2.38801e-11 Final line search alpha, max atom move = 1 2.38801e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42636 | 0.42636 | 0.42636 | 0.0 | 84.75 Neigh | 0.019784 | 0.019784 | 0.019784 | 0.0 | 3.93 Comm | 0.014377 | 0.014377 | 0.014377 | 0.0 | 2.86 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.11 Other | | 0.04191 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1184849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184849 -515.61949 -515.61949 113.7924 -48.989789 62.632416 327.73458 -515.61949 0 1184900 -515.61969 -515.61969 -3.1376493 -2.2542696 -13.362154 6.2034762 -515.61969 0 1185000 -515.6197 -515.6197 -0.093135228 0.58376839 -0.71667863 -0.14649544 -515.6197 0 1185100 -515.6197 -515.6197 0.16473466 0.65928456 0.35928338 -0.52436396 -515.6197 0 1185200 -515.6197 -515.6197 -0.11121661 -0.14781648 -0.14265633 -0.043177025 -515.6197 0 1185300 -515.6197 -515.6197 0.0063259005 0.0022258882 0.0030449024 0.013706911 -515.6197 0 1185364 -515.6197 -515.6197 0.00034574164 0.0054561308 -0.0076933671 0.0032744612 -515.6197 0 Loop time of 0.680826 on 1 procs for 515 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.619491777 -515.619702393 -515.619702393 Force two-norm initial, final = 0.272889 7.91632e-06 Force max component initial, final = 0.259281 6.08694e-06 Final line search alpha, max atom move = 1 6.08694e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58248 | 0.58248 | 0.58248 | 0.0 | 85.55 Neigh | 0.027915 | 0.027915 | 0.027915 | 0.0 | 4.10 Comm | 0.026608 | 0.026608 | 0.026608 | 0.0 | 3.91 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.08 Other | | 0.04318 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1185364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185364 -515.61947 -515.61947 47.531463 31.135152 4.2531959 107.20604 -515.61947 0 1185400 -515.61948 -515.61948 -2.4652576 -1.4621363 -3.6805682 -2.2530683 -515.61948 0 1185500 -515.61949 -515.61949 -0.68156516 -0.60208525 -0.85955129 -0.58305895 -515.61949 0 1185600 -515.61949 -515.61949 0.00025546839 -0.00045658364 -0.00057047821 0.001793467 -515.61949 0 1185700 -515.61949 -515.61949 0.00010183264 7.2104217e-05 8.2933605e-05 0.0001504601 -515.61949 0 1185800 -515.61949 -515.61949 -4.6201736e-09 3.2918926e-08 1.8443498e-08 -6.5222945e-08 -515.61949 0 1185813 -515.61949 -515.61949 5.0700221e-08 5.7067627e-08 7.0641636e-08 2.43914e-08 -515.61949 0 Loop time of 0.456729 on 1 procs for 449 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 = -515.619471601 -515.619485137 -515.619485137 Force two-norm initial, final = 0.0889534 1.05398e-10 Force max component initial, final = 0.0848206 5.58934e-11 Final line search alpha, max atom move = 1 5.58934e-11 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40268 | 0.40268 | 0.40268 | 0.0 | 88.17 Neigh | 0.0027497 | 0.0027497 | 0.0027497 | 0.0 | 0.60 Comm | 0.011915 | 0.011915 | 0.011915 | 0.0 | 2.61 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.10 Other | | 0.03885 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1185813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185813 -515.63218 -515.63218 -26.750515 95.263672 -55.802846 -119.71237 -515.63218 0 1185900 -515.6323 -515.6323 0.26808993 0.90660163 3.2292252 -3.331557 -515.6323 0 1186000 -515.6323 -515.6323 -0.21074697 -0.47686876 -0.09197232 -0.063399841 -515.6323 0 1186100 -515.6323 -515.6323 -0.0020409879 -0.00027337006 -0.0032772698 -0.0025723238 -515.6323 0 1186184 -515.6323 -515.6323 -4.8255803e-06 4.1801373e-05 -0.00063015106 0.00057387295 -515.6323 0 Loop time of 0.360622 on 1 procs for 371 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 = -515.632181534 -515.632304318 -515.632304318 Force two-norm initial, final = 0.141559 6.80071e-07 Force max component initial, final = 0.0947184 4.9858e-07 Final line search alpha, max atom move = 1 4.9858e-07 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31445 | 0.31445 | 0.31445 | 0.0 | 87.20 Neigh | 0.0064511 | 0.0064511 | 0.0064511 | 0.0 | 1.79 Comm | 0.0098071 | 0.0098071 | 0.0098071 | 0.0 | 2.72 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.09 Other | | 0.02954 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1186184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186184 -515.65878 -515.65878 -136.9705 20.416488 -108.56611 -322.76188 -515.65878 0 1186200 -515.65929 -515.65929 -15.798975 -50.876857 70.446189 -66.966256 -515.65929 0 1186300 -515.65935 -515.65935 -0.56121831 0.84686875 -1.4635541 -1.0669696 -515.65935 0 1186400 -515.65935 -515.65935 -0.23289487 0.32853158 -0.49109452 -0.53612168 -515.65935 0 1186500 -515.65935 -515.65935 -0.0027411937 -0.0024580581 -0.0064476001 0.0006820771 -515.65935 0 1186600 -515.65935 -515.65935 5.6688068e-07 -1.0605817e-05 2.030293e-05 -7.9964711e-06 -515.65935 0 1186687 -515.65935 -515.65935 3.9599284e-08 -6.9940896e-08 3.9878532e-07 -2.1004657e-07 -515.65935 0 Loop time of 0.936701 on 1 procs for 503 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.658776573 -515.659347799 -515.659347799 Force two-norm initial, final = 0.294745 3.77381e-10 Force max component initial, final = 0.255367 3.15483e-10 Final line search alpha, max atom move = 1 3.15483e-10 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79225 | 0.79225 | 0.79225 | 0.0 | 84.58 Neigh | 0.019093 | 0.019093 | 0.019093 | 0.0 | 2.04 Comm | 0.041968 | 0.041968 | 0.041968 | 0.0 | 4.48 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.05 Other | | 0.0828 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1186687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186687 -515.69882 -515.69882 -197.12961 117.25063 -163.58606 -545.05339 -515.69882 0 1186700 -515.69981 -515.69981 39.19716 12.501432 71.712791 33.377258 -515.69981 0 1186800 -515.70003 -515.70003 4.5642564 6.4461089 7.1220022 0.12465808 -515.70003 0 1186900 -515.70003 -515.70003 0.15498249 -1.9593901 2.1019471 0.32239052 -515.70003 0 1187000 -515.70003 -515.70003 0.54525377 -0.051187902 0.50046327 1.1864859 -515.70003 0 1187100 -515.70003 -515.70003 -0.36936707 -0.29309059 -0.50485874 -0.31015187 -515.70003 0 1187200 -515.70003 -515.70003 -0.00011926998 -0.00014163318 -0.0001429084 -7.3268363e-05 -515.70003 0 1187219 -515.70003 -515.70003 3.0366938e-06 -4.3437263e-05 -4.5757577e-05 9.8304922e-05 -515.70003 0 Loop time of 0.972359 on 1 procs for 532 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.698815956 -515.700028436 -515.700028436 Force two-norm initial, final = 0.488373 9.42877e-08 Force max component initial, final = 0.431194 7.77714e-08 Final line search alpha, max atom move = 1 7.77714e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84985 | 0.84985 | 0.84985 | 0.0 | 87.40 Neigh | 0.038253 | 0.038253 | 0.038253 | 0.0 | 3.93 Comm | 0.01803 | 0.01803 | 0.01803 | 0.0 | 1.85 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.07 Other | | 0.06543 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1187219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187219 -515.75064 -515.75064 -310.56782 62.724204 -236.71899 -757.70868 -515.75064 0 1187300 -515.75273 -515.75273 46.319211 92.370987 41.529188 5.0574578 -515.75273 0 1187400 -515.75277 -515.75277 2.6413238 6.2717663 0.68348152 0.9687237 -515.75277 0 1187500 -515.75277 -515.75277 1.7692807 4.1196204 1.9572488 -0.76902693 -515.75277 0 1187600 -515.75277 -515.75277 -1.2887146 1.0856504 -1.9247449 -3.0270493 -515.75277 0 1187700 -515.75277 -515.75277 0.01900268 -0.028801469 0.042070248 0.04373926 -515.75277 0 1187717 -515.75277 -515.75277 -0.0066529859 -0.0031103797 -0.0092514474 -0.0075971305 -515.75277 0 Loop time of 0.629886 on 1 procs for 498 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.750644958 -515.752768218 -515.752768218 Force two-norm initial, final = 0.664768 1.01723e-05 Force max component initial, final = 0.599334 7.31628e-06 Final line search alpha, max atom move = 1 7.31628e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5172 | 0.5172 | 0.5172 | 0.0 | 82.11 Neigh | 0.037694 | 0.037694 | 0.037694 | 0.0 | 5.98 Comm | 0.01882 | 0.01882 | 0.01882 | 0.0 | 2.99 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.10 Other | | 0.05546 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1187717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187717 -515.81142 -515.81142 -292.65143 188.99522 -271.25003 -795.69949 -515.81142 0 1187800 -515.81383 -515.81383 0.63566237 -5.4732387 7.5464743 -0.16624851 -515.81383 0 1187900 -515.81386 -515.81386 0.94843647 0.58203554 1.2587651 1.0045087 -515.81386 0 1188000 -515.81386 -515.81386 -1.5329267 -1.2631095 -2.8463945 -0.48927598 -515.81386 0 1188100 -515.81386 -515.81386 -0.51816523 -0.93416791 0.38372022 -1.004048 -515.81386 0 1188162 -515.81386 -515.81386 -0.13927115 -0.29457958 -0.13697458 0.013740713 -515.81386 0 Loop time of 0.839714 on 1 procs for 445 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.81142465 -515.813860879 -515.813860879 Force two-norm initial, final = 0.718799 0.000264993 Force max component initial, final = 0.629241 0.000232878 Final line search alpha, max atom move = 1 0.000232878 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73857 | 0.73857 | 0.73857 | 0.0 | 87.96 Neigh | 0.027155 | 0.027155 | 0.027155 | 0.0 | 3.23 Comm | 0.01557 | 0.01557 | 0.01557 | 0.0 | 1.85 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.06 Other | | 0.05782 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188162 -515.87395 -515.87395 -252.92757 291.84093 -299.04573 -751.57791 -515.87395 0 1188200 -515.87614 -515.87614 -10.665978 -19.357879 -1.380236 -11.259818 -515.87614 0 1188300 -515.87625 -515.87625 -6.5205728 3.1416653 -2.8297997 -19.873584 -515.87625 0 1188400 -515.87625 -515.87625 0.84090354 1.4441531 0.75578654 0.32277096 -515.87625 0 1188500 -515.87625 -515.87625 0.017295327 0.20613346 -0.34552212 0.19127465 -515.87625 0 1188600 -515.87625 -515.87625 1.2221078e-05 -0.0001177774 -0.00012828872 0.00028272936 -515.87625 0 1188617 -515.87625 -515.87625 1.8501099e-05 2.5863994e-05 -2.4685457e-05 5.4324761e-05 -515.87625 0 Loop time of 0.473598 on 1 procs for 455 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.873948901 -515.87625105 -515.87625105 Force two-norm initial, final = 0.715815 1.15588e-07 Force max component initial, final = 0.594221 4.29539e-08 Final line search alpha, max atom move = 1 4.29539e-08 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3927 | 0.3927 | 0.3927 | 0.0 | 82.92 Neigh | 0.02825 | 0.02825 | 0.02825 | 0.0 | 5.96 Comm | 0.013766 | 0.013766 | 0.013766 | 0.0 | 2.91 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.09 Other | | 0.03834 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1188617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188617 -515.92924 -515.92924 -197.0715 359.50747 -315.79456 -634.9274 -515.92924 0 1188700 -515.93099 -515.93099 3.3961691 2.6487107 -0.97722594 8.5170225 -515.93099 0 1188800 -515.93101 -515.93101 -0.68542732 3.9451854 -3.6221066 -2.3793608 -515.93101 0 1188900 -515.93101 -515.93101 -0.36839194 -0.38049621 0.10382885 -0.82850844 -515.93101 0 1189000 -515.93101 -515.93101 -0.79124064 -0.57866766 -1.0552306 -0.73982366 -515.93101 0 1189100 -515.93101 -515.93101 0.00092776466 0.0076676799 -0.0054648745 0.00058048854 -515.93101 0 1189190 -515.93101 -515.93101 0.00077857812 0.00081434706 0.0010826157 0.00043877157 -515.93101 0 Loop time of 0.609208 on 1 procs for 573 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 = -515.929237041 -515.931007278 -515.931007278 Force two-norm initial, final = 0.657266 1.12829e-06 Force max component initial, final = 0.501899 8.55755e-07 Final line search alpha, max atom move = 1 8.55755e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51195 | 0.51195 | 0.51195 | 0.0 | 84.03 Neigh | 0.025557 | 0.025557 | 0.025557 | 0.0 | 4.20 Comm | 0.018181 | 0.018181 | 0.018181 | 0.0 | 2.98 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.11 Other | | 0.05277 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1189190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189190 -515.96846 -515.96846 -148.26993 373.99864 -320.0481 -498.76031 -515.96846 0 1189200 -515.96914 -515.96914 -285.10289 -377.6559 -372.06167 -105.5911 -515.96914 0 1189300 -515.96939 -515.96939 -4.2548178 -1.4593556 -0.15463923 -11.150459 -515.96939 0 1189400 -515.9694 -515.9694 2.3194095 -0.28465107 3.8320928 3.4107866 -515.9694 0 1189500 -515.9694 -515.9694 -0.02394511 -0.052907948 -0.051662116 0.032734734 -515.9694 0 1189600 -515.9694 -515.9694 -0.00025254705 -0.00023839651 -0.0002544419 -0.00026480273 -515.9694 0 1189700 -515.9694 -515.9694 1.9776755e-07 1.2071014e-07 5.8024322e-08 4.1456819e-07 -515.9694 0 1189748 -515.9694 -515.9694 -5.5355018e-09 -2.5918443e-09 5.6138705e-09 -1.9628532e-08 -515.9694 0 Loop time of 0.554541 on 1 procs for 558 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.968456459 -515.969401017 -515.969401017 Force two-norm initial, final = 0.569689 1.79401e-11 Force max component initial, final = 0.394197 1.55146e-11 Final line search alpha, max atom move = 1 1.55146e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4653 | 0.4653 | 0.4653 | 0.0 | 83.91 Neigh | 0.027146 | 0.027146 | 0.027146 | 0.0 | 4.90 Comm | 0.015969 | 0.015969 | 0.015969 | 0.0 | 2.88 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.11 Other | | 0.04543 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189748 -515.98098 -515.98098 -19.29843 379.67117 -296.20644 -141.36002 -515.98098 0 1189800 -515.98108 -515.98108 -9.3070816 -3.8692291 -19.609431 -4.4425845 -515.98108 0 1189900 -515.98109 -515.98109 1.1544455 2.3134667 0.63312205 0.51674782 -515.98109 0 1190000 -515.98109 -515.98109 0.98665928 0.79306922 1.4324512 0.73445738 -515.98109 0 1190100 -515.98109 -515.98109 0.012869069 0.31820844 1.0346712 -1.3142724 -515.98109 0 1190200 -515.98109 -515.98109 0.00076383452 0.0015663393 0.0022805303 -0.0015553661 -515.98109 0 1190300 -515.98109 -515.98109 7.5829733e-06 1.6899085e-05 2.6584864e-05 -2.073503e-05 -515.98109 0 1190400 -515.98109 -515.98109 -8.2369102e-08 2.0117518e-07 3.8851863e-07 -8.3680111e-07 -515.98109 0 1190437 -515.98109 -515.98109 3.5770586e-08 8.1270763e-08 2.1275653e-08 4.7653426e-09 -515.98109 0 Loop time of 0.691042 on 1 procs for 689 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 = -515.98098195 -515.981085648 -515.981085648 Force two-norm initial, final = 0.397902 6.72439e-11 Force max component initial, final = 0.300039 6.42115e-11 Final line search alpha, max atom move = 1 6.42115e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60155 | 0.60155 | 0.60155 | 0.0 | 87.05 Neigh | 0.0091522 | 0.0091522 | 0.0091522 | 0.0 | 1.32 Comm | 0.018558 | 0.018558 | 0.018558 | 0.0 | 2.69 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.10 Other | | 0.06095 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1190437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190437 -515.95714 -515.95714 112.95266 321.97687 -247.4636 264.3447 -515.95714 0 1190500 -515.95751 -515.95751 -1.5863074 0.03019145 1.3190478 -6.1081615 -515.95751 0 1190600 -515.95752 -515.95752 -0.27631481 -0.53709798 -0.54505687 0.25321042 -515.95752 0 1190700 -515.95752 -515.95752 -0.31301945 -0.67981901 0.52278421 -0.78202354 -515.95752 0 1190800 -515.95752 -515.95752 -0.18915452 -0.25381971 -0.27566296 -0.037980887 -515.95752 0 1190900 -515.95752 -515.95752 -0.015814188 -0.02706228 -0.032132272 0.011751989 -515.95752 0 1191000 -515.95752 -515.95752 -0.0014741825 -0.0018871607 0.0018320134 -0.0043674004 -515.95752 0 1191100 -515.95752 -515.95752 -1.5729216e-06 2.6796797e-05 -9.925786e-06 -2.1589776e-05 -515.95752 0 1191112 -515.95752 -515.95752 5.6259218e-06 -3.4295293e-05 0.00014593544 -9.4762386e-05 -515.95752 0 Loop time of 0.68434 on 1 procs for 675 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 = -515.957144919 -515.95751514 -515.95751514 Force two-norm initial, final = 0.394564 1.44958e-07 Force max component initial, final = 0.254441 1.15349e-07 Final line search alpha, max atom move = 1 1.15349e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59515 | 0.59515 | 0.59515 | 0.0 | 86.97 Neigh | 0.01211 | 0.01211 | 0.01211 | 0.0 | 1.77 Comm | 0.018328 | 0.018328 | 0.018328 | 0.0 | 2.68 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.10 Other | | 0.05788 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1191112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191112 -515.89505 -515.89505 274.99508 252.40027 -180.39932 752.98429 -515.89505 0 1191200 -515.89735 -515.89735 -27.052064 -8.2117274 -46.318487 -26.625976 -515.89735 0 1191300 -515.89736 -515.89736 -2.0457677 0.15485725 -4.758553 -1.5336075 -515.89736 0 1191400 -515.89736 -515.89736 -0.63637377 0.068020744 -0.90587453 -1.0712675 -515.89736 0 1191500 -515.89736 -515.89736 -1.4867469 -1.0479568 -0.70956171 -2.7027221 -515.89736 0 1191600 -515.89736 -515.89736 -0.0029411635 -0.0045605527 -0.0033133298 -0.00094960797 -515.89736 0 1191700 -515.89736 -515.89736 -3.7853833e-06 4.7633175e-06 -1.7177419e-05 1.0579513e-06 -515.89736 0 1191718 -515.89736 -515.89736 -2.0430553e-06 -2.1137522e-05 1.3025145e-05 1.9832112e-06 -515.89736 0 Loop time of 0.631666 on 1 procs for 606 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 = -515.895052619 -515.897356864 -515.897356864 Force two-norm initial, final = 0.685411 5.02642e-08 Force max component initial, final = 0.595087 1.67079e-08 Final line search alpha, max atom move = 1 1.67079e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5297 | 0.5297 | 0.5297 | 0.0 | 83.86 Neigh | 0.031525 | 0.031525 | 0.031525 | 0.0 | 4.99 Comm | 0.018041 | 0.018041 | 0.018041 | 0.0 | 2.86 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.11 Other | | 0.05161 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1191718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191718 -515.80191 -515.80191 419.10083 171.94664 -99.496923 1184.8528 -515.80191 0 1191800 -515.80722 -515.80722 5.1850098 7.6764493 9.2852367 -1.4066568 -515.80722 0 1191900 -515.80725 -515.80725 -1.3014872 -1.8390192 -3.8165461 1.7511038 -515.80725 0 1192000 -515.80725 -515.80725 -0.096149493 -0.32772412 -0.18691868 0.22619433 -515.80725 0 1192100 -515.80725 -515.80725 0.095007685 0.12807936 0.068855715 0.088087979 -515.80725 0 1192200 -515.80725 -515.80725 2.1235235e-07 -4.4884022e-06 5.258725e-06 -1.3326577e-07 -515.80725 0 1192300 -515.80725 -515.80725 2.3402107e-08 1.4623732e-08 3.5888604e-08 1.9693984e-08 -515.80725 0 1192304 -515.80725 -515.80725 -1.0272358e-09 4.9351895e-09 7.7418735e-09 -1.575877e-08 -515.80725 0 Loop time of 0.62091 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.801913262 -515.8072491 -515.8072491 Force two-norm initial, final = 1.01609 1.50315e-11 Force max component initial, final = 0.936581 1.24556e-11 Final line search alpha, max atom move = 1 1.24556e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52309 | 0.52309 | 0.52309 | 0.0 | 84.25 Neigh | 0.027369 | 0.027369 | 0.027369 | 0.0 | 4.41 Comm | 0.017878 | 0.017878 | 0.017878 | 0.0 | 2.88 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.10 Other | | 0.05182 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1192304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192304 -515.68859 -515.68859 494.95584 12.234873 -78.795284 1551.4279 -515.68859 0 1192400 -515.69685 -515.69685 -12.870572 -25.681444 -8.1606657 -4.7696047 -515.69685 0 1192500 -515.6969 -515.6969 -0.035947317 1.8338379 3.6070216 -5.5487014 -515.6969 0 1192600 -515.6969 -515.6969 -0.086366004 0.64943136 -0.42926461 -0.47926476 -515.6969 0 1192700 -515.6969 -515.6969 -0.20766278 -0.66680795 -0.61880396 0.66262356 -515.6969 0 1192800 -515.6969 -515.6969 -0.24583124 -0.94018031 0.56528248 -0.3625959 -515.6969 0 1192900 -515.6969 -515.6969 -0.21719472 -0.24250223 -0.15284062 -0.25624133 -515.6969 0 1193000 -515.6969 -515.6969 -0.19372774 -0.084640391 -0.32431783 -0.172225 -515.6969 0 1193100 -515.6969 -515.6969 0.00230652 0.0014863825 0.0031335424 0.0022996352 -515.6969 0 1193115 -515.6969 -515.6969 -0.00031393158 0.00052194257 5.851436e-05 -0.0015222517 -515.6969 0 Loop time of 0.842049 on 1 procs for 811 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.688587729 -515.696904835 -515.696904835 Force two-norm initial, final = 1.30737 3.61516e-06 Force max component initial, final = 1.22672 1.20348e-06 Final line search alpha, max atom move = 1 1.20348e-06 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71407 | 0.71407 | 0.71407 | 0.0 | 84.80 Neigh | 0.03378 | 0.03378 | 0.03378 | 0.0 | 4.01 Comm | 0.023567 | 0.023567 | 0.023567 | 0.0 | 2.80 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.10 Other | | 0.06961 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1193115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193115 -515.56683 -515.56683 584.63097 -41.727362 -3.0700848 1798.6904 -515.56683 0 1193200 -515.57737 -515.57737 -10.917706 -17.546851 -12.12064 -3.0856265 -515.57737 0 1193300 -515.57741 -515.57741 -2.4803124 0.89427144 -4.3266226 -4.0085861 -515.57741 0 1193400 -515.57741 -515.57741 -0.68310619 -1.2188755 -0.53395462 -0.29648845 -515.57741 0 1193500 -515.57741 -515.57741 -0.07548607 -0.22314879 -0.10616137 0.10285195 -515.57741 0 1193553 -515.57741 -515.57741 0.046128082 0.03940021 0.066033582 0.032950453 -515.57741 0 Loop time of 0.461088 on 1 procs for 438 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.566831469 -515.577412742 -515.577412742 Force two-norm initial, final = 1.50856 8.62498e-05 Force max component initial, final = 1.42276 5.2254e-05 Final line search alpha, max atom move = 1 5.2254e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36475 | 0.36475 | 0.36475 | 0.0 | 79.11 Neigh | 0.046372 | 0.046372 | 0.046372 | 0.0 | 10.06 Comm | 0.014406 | 0.014406 | 0.014406 | 0.0 | 3.12 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.09 Other | | 0.03504 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193553 -515.44825 -515.44825 613.14044 -63.029463 50.100112 1852.3507 -515.44825 0 1193600 -515.45851 -515.45851 -13.506769 -155.52419 86.777485 28.226397 -515.45851 0 1193700 -515.45884 -515.45884 0.90605442 2.8778168 -1.8685254 1.7088718 -515.45884 0 1193800 -515.45884 -515.45884 -1.5544155 -2.3101243 0.22930483 -2.5824271 -515.45884 0 1193900 -515.45884 -515.45884 -0.80311705 -1.7458085 -0.10651702 -0.55702563 -515.45884 0 1194000 -515.45884 -515.45884 0.014104887 0.001857682 -0.044316478 0.084773456 -515.45884 0 1194076 -515.45884 -515.45884 0.0042214258 0.017774502 0.015391867 -0.020502091 -515.45884 0 Loop time of 0.536713 on 1 procs for 523 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 = -515.448248148 -515.458842233 -515.458842233 Force two-norm initial, final = 1.553 2.59913e-05 Force max component initial, final = 1.46587 1.62228e-05 Final line search alpha, max atom move = 1 1.62228e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44736 | 0.44736 | 0.44736 | 0.0 | 83.35 Neigh | 0.030312 | 0.030312 | 0.030312 | 0.0 | 5.65 Comm | 0.015687 | 0.015687 | 0.015687 | 0.0 | 2.92 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.10 Other | | 0.04273 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1194076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194076 -515.33778 -515.33778 583.53135 -60.18649 26.260342 1784.5202 -515.33778 0 1194100 -515.34653 -515.34653 -43.392732 -71.743629 -56.44542 -1.9891467 -515.34653 0 1194200 -515.34749 -515.34749 -5.147576 8.1570822 -15.024132 -8.5756779 -515.34749 0 1194300 -515.34752 -515.34752 -0.50517507 -0.26836568 1.1799314 -2.4270909 -515.34752 0 1194400 -515.34752 -515.34752 0.14394074 -0.80168599 1.9367265 -0.70321827 -515.34752 0 1194500 -515.34752 -515.34752 0.031807916 -0.0073009966 0.056111641 0.046613103 -515.34752 0 1194518 -515.34752 -515.34752 0.038638026 0.01496279 0.06161422 0.039337069 -515.34752 0 Loop time of 0.482358 on 1 procs for 442 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 = -515.337781476 -515.347521171 -515.347521171 Force two-norm initial, final = 1.49486 6.03903e-05 Force max component initial, final = 1.41282 4.88006e-05 Final line search alpha, max atom move = 1 4.88006e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38514 | 0.38514 | 0.38514 | 0.0 | 79.85 Neigh | 0.043291 | 0.043291 | 0.043291 | 0.0 | 8.97 Comm | 0.015486 | 0.015486 | 0.015486 | 0.0 | 3.21 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.09 Other | | 0.03788 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1194518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194518 -515.23893 -515.23893 488.90378 -161.49657 7.3741345 1620.8338 -515.23893 0 1194600 -515.24676 -515.24676 65.184727 59.030394 105.77231 30.751477 -515.24676 0 1194700 -515.24685 -515.24685 0.96414717 0.27310955 1.0673006 1.5520313 -515.24685 0 1194800 -515.24685 -515.24685 -0.53144657 -0.63608895 -0.19329122 -0.76495954 -515.24685 0 1194900 -515.24685 -515.24685 -0.022530922 -0.0054789905 -0.011806715 -0.050307061 -515.24685 0 1195000 -515.24685 -515.24685 -0.0053287442 0.0075822447 -0.00095940565 -0.022609072 -515.24685 0 1195100 -515.24685 -515.24685 -0.00073800068 5.0939298e-05 -0.00048453206 -0.0017804093 -515.24685 0 1195200 -515.24685 -515.24685 -4.7356417e-06 -1.9842032e-06 -5.6427491e-06 -6.5799727e-06 -515.24685 0 1195300 -515.24685 -515.24685 7.2978599e-10 -1.3870258e-09 2.6243059e-08 -2.2666676e-08 -515.24685 0 1195318 -515.24685 -515.24685 6.057494e-09 6.8322697e-09 9.7083783e-09 1.631834e-09 -515.24685 0 Loop time of 0.813706 on 1 procs for 800 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 = -515.238930335 -515.246847009 -515.246847009 Force two-norm initial, final = 1.3616 1.36595e-11 Force max component initial, final = 1.28379 7.69228e-12 Final line search alpha, max atom move = 1 7.69228e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69383 | 0.69383 | 0.69383 | 0.0 | 85.27 Neigh | 0.03069 | 0.03069 | 0.03069 | 0.0 | 3.77 Comm | 0.022473 | 0.022473 | 0.022473 | 0.0 | 2.76 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.09 Other | | 0.06578 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195318 -515.15163 -515.15163 441.70229 -142.38856 19.266871 1448.2286 -515.15163 0 1195400 -515.15782 -515.15782 -2.115382 19.408588 -17.917329 -7.8374049 -515.15782 0 1195500 -515.15792 -515.15792 0.39861298 -0.45471755 1.8901707 -0.23961417 -515.15792 0 1195600 -515.15792 -515.15792 0.38250445 1.4004442 0.30392282 -0.55685371 -515.15792 0 1195700 -515.15792 -515.15792 0.77900554 1.6206752 0.62765256 0.088688823 -515.15792 0 1195800 -515.15792 -515.15792 -0.01858931 0.126289 -0.041066561 -0.14099037 -515.15792 0 1195900 -515.15792 -515.15792 -1.9906009e-05 6.0763937e-05 -0.0006351112 0.00051462924 -515.15792 0 1196000 -515.15792 -515.15792 1.4566898e-05 1.2712853e-05 5.1399821e-05 -2.0411981e-05 -515.15792 0 1196034 -515.15792 -515.15792 1.9140512e-05 1.9690448e-05 1.8664124e-05 1.9066965e-05 -515.15792 0 Loop time of 0.717503 on 1 procs for 716 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 = -515.151634255 -515.157919157 -515.157919157 Force two-norm initial, final = 1.21554 2.74324e-08 Force max component initial, final = 1.14751 1.56087e-08 Final line search alpha, max atom move = 1 1.56087e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60361 | 0.60361 | 0.60361 | 0.0 | 84.13 Neigh | 0.033381 | 0.033381 | 0.033381 | 0.0 | 4.65 Comm | 0.020482 | 0.020482 | 0.020482 | 0.0 | 2.85 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.09 Other | | 0.05925 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1196034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196034 -515.07769 -515.07769 389.49026 -103.50387 27.48063 1244.494 -515.07769 0 1196100 -515.08227 -515.08227 -14.799752 -22.482011 -22.121382 0.20413679 -515.08227 0 1196200 -515.08234 -515.08234 -1.1911238 -1.8606347 0.44028649 -2.1530233 -515.08234 0 1196300 -515.08234 -515.08234 -0.31513811 0.49131287 -0.25652361 -1.1802036 -515.08234 0 1196400 -515.08234 -515.08234 -0.085865822 -0.14617639 0.0065512097 -0.11797228 -515.08234 0 1196500 -515.08234 -515.08234 0.0029975445 0.0027828523 0.0044557039 0.0017540772 -515.08234 0 1196558 -515.08234 -515.08234 0.00017277228 0.0008669923 -0.0015246697 0.0011759942 -515.08234 0 Loop time of 0.55968 on 1 procs for 524 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.077688777 -515.082338094 -515.082338094 Force two-norm initial, final = 1.04279 1.69906e-06 Force max component initial, final = 0.986422 1.20886e-06 Final line search alpha, max atom move = 1 1.20886e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45928 | 0.45928 | 0.45928 | 0.0 | 82.06 Neigh | 0.037024 | 0.037024 | 0.037024 | 0.0 | 6.62 Comm | 0.016695 | 0.016695 | 0.016695 | 0.0 | 2.98 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.10 Other | | 0.04599 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1196558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196558 -515.01778 -515.01778 336.02928 -50.464437 32.951118 1025.6012 -515.01778 0 1196600 -515.02077 -515.02077 -62.985799 -112.22663 -41.020294 -35.710477 -515.02077 0 1196700 -515.02096 -515.02096 9.1755117 4.1400304 -1.4250998 24.811604 -515.02096 0 1196800 -515.02096 -515.02096 -0.15306937 0.15103021 -0.20396474 -0.40627358 -515.02096 0 1196900 -515.02096 -515.02096 -0.18281535 -0.35373637 -0.0020434431 -0.19266624 -515.02096 0 1197000 -515.02096 -515.02096 0.11827755 0.087960826 0.14766378 0.11920804 -515.02096 0 1197100 -515.02096 -515.02096 2.7149927e-05 0.00033084238 -0.0002872071 3.7814499e-05 -515.02096 0 1197200 -515.02096 -515.02096 2.4016393e-07 1.2562639e-06 3.0065018e-07 -8.3642225e-07 -515.02096 0 1197284 -515.02096 -515.02096 -2.1377588e-07 -2.3850883e-07 -9.7491776e-08 -3.0532705e-07 -515.02096 0 Loop time of 0.764866 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.017780036 -515.020960853 -515.020960853 Force two-norm initial, final = 0.857471 3.17581e-10 Force max component initial, final = 0.813177 2.42081e-10 Final line search alpha, max atom move = 1 2.42081e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64463 | 0.64463 | 0.64463 | 0.0 | 84.28 Neigh | 0.031743 | 0.031743 | 0.031743 | 0.0 | 4.15 Comm | 0.021923 | 0.021923 | 0.021923 | 0.0 | 2.87 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.10 Other | | 0.06569 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197284 -514.97231 -514.97231 285.31782 15.903068 37.243241 802.80715 -514.97231 0 1197300 -514.9741 -514.9741 31.221144 4.706375 57.851964 31.105093 -514.9741 0 1197400 -514.97428 -514.97428 1.6330189 -3.966979 6.8728306 1.9932051 -514.97428 0 1197500 -514.97428 -514.97428 0.0055633285 -0.17295143 -0.00019900453 0.18984042 -514.97428 0 1197600 -514.97428 -514.97428 -0.047964742 -0.031360696 -0.054541226 -0.057992305 -514.97428 0 1197700 -514.97428 -514.97428 -0.0026688274 -0.0031246783 -0.0065500044 0.0016682005 -514.97428 0 1197720 -514.97428 -514.97428 -0.0021102921 -0.0063581935 -0.0090173928 0.0090447102 -514.97428 0 Loop time of 0.473162 on 1 procs for 436 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 = -514.972308334 -514.974280455 -514.974280455 Force two-norm initial, final = 0.670688 1.24895e-05 Force max component initial, final = 0.636703 7.17333e-06 Final line search alpha, max atom move = 1 7.17333e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38766 | 0.38766 | 0.38766 | 0.0 | 81.93 Neigh | 0.032457 | 0.032457 | 0.032457 | 0.0 | 6.86 Comm | 0.014103 | 0.014103 | 0.014103 | 0.0 | 2.98 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.10 Other | | 0.03839 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1197720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197720 -514.94199 -514.94199 200.93485 68.359842 -20.288223 554.73293 -514.94199 0 1197800 -514.94294 -514.94294 12.930386 -1.4870123 9.9890638 30.289107 -514.94294 0 1197900 -514.94295 -514.94295 0.028665348 -2.2045662 -1.3470236 3.6375859 -514.94295 0 1198000 -514.94295 -514.94295 -0.0068408878 -0.010965544 -0.041306503 0.031749383 -514.94295 0 1198100 -514.94295 -514.94295 -0.18924678 -0.087919122 -0.29921201 -0.18060919 -514.94295 0 1198124 -514.94295 -514.94295 -0.00028919193 -0.013364634 0.016879696 -0.0043826381 -514.94295 0 Loop time of 0.431305 on 1 procs for 404 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 = -514.941986001 -514.942952521 -514.942952521 Force two-norm initial, final = 0.466317 2.38203e-05 Force max component initial, final = 0.440059 1.33929e-05 Final line search alpha, max atom move = 1 1.33929e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35924 | 0.35924 | 0.35924 | 0.0 | 83.29 Neigh | 0.021998 | 0.021998 | 0.021998 | 0.0 | 5.10 Comm | 0.012812 | 0.012812 | 0.012812 | 0.0 | 2.97 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.10 Other | | 0.03676 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1198124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198124 -514.92614 -514.92614 73.919046 -34.833226 -22.966296 279.55666 -514.92614 0 1198200 -514.92639 -514.92639 4.0908428 5.743815 4.7375477 1.7911657 -514.92639 0 1198300 -514.92639 -514.92639 -0.44536521 -0.42808628 -0.35970359 -0.54830575 -514.92639 0 1198400 -514.92639 -514.92639 -0.323063 -0.14018713 -0.34918068 -0.47982118 -514.92639 0 1198500 -514.92639 -514.92639 -0.19737831 -0.057596151 -0.56824377 0.033704977 -514.92639 0 1198600 -514.92639 -514.92639 -0.027639768 -0.04382408 -0.017356514 -0.02173871 -514.92639 0 1198700 -514.92639 -514.92639 -0.0025926892 -0.0039959742 -0.0016716111 -0.0021104824 -514.92639 0 1198800 -514.92639 -514.92639 -8.0822392e-05 -0.00012284733 1.0522562e-05 -0.0001301424 -514.92639 0 1198897 -514.92639 -514.92639 -3.925187e-07 -4.0896012e-07 -4.3668996e-07 -3.3190601e-07 -514.92639 0 Loop time of 0.770118 on 1 procs for 773 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 = -514.926143109 -514.926394043 -514.926394043 Force two-norm initial, final = 0.23582 5.60845e-10 Force max component initial, final = 0.221805 3.46503e-10 Final line search alpha, max atom move = 1 3.46503e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66796 | 0.66796 | 0.66796 | 0.0 | 86.73 Neigh | 0.015213 | 0.015213 | 0.015213 | 0.0 | 1.98 Comm | 0.021898 | 0.021898 | 0.021898 | 0.0 | 2.84 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.10 Other | | 0.06415 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1198897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198897 -514.92251 -514.92251 13.694549 -5.6568388 -13.097087 59.837573 -514.92251 0 1198900 -514.92251 -514.92251 5.8191605 -48.676863 -19.205018 85.339362 -514.92251 0 1199000 -514.92252 -514.92252 -1.6947061 -2.8832694 0.061916663 -2.2627656 -514.92252 0 1199100 -514.92252 -514.92252 -0.032467336 -0.62252034 -0.19193564 0.71705397 -514.92252 0 1199200 -514.92252 -514.92252 -0.15757465 0.08784773 -0.36013565 -0.20043604 -514.92252 0 1199300 -514.92252 -514.92252 -0.0095992453 -0.039325614 -0.0016141532 0.012142031 -514.92252 0 1199367 -514.92252 -514.92252 4.0774896e-05 -0.00090286638 0.00025425638 0.00077093468 -514.92252 0 Loop time of 0.454822 on 1 procs for 470 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.922510714 -514.922522858 -514.922522858 Force two-norm initial, final = 0.0513839 9.89429e-07 Force max component initial, final = 0.0474795 7.1641e-07 Final line search alpha, max atom move = 1 7.1641e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39607 | 0.39607 | 0.39607 | 0.0 | 87.08 Neigh | 0.0052979 | 0.0052979 | 0.0052979 | 0.0 | 1.16 Comm | 0.01446 | 0.01446 | 0.01446 | 0.0 | 3.18 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.10 Other | | 0.03845 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199367 -514.93125 -514.93125 -35.76242 43.727038 -3.0676959 -147.9466 -514.93125 0 1199400 -514.93132 -514.93132 -3.4571732 -2.8428765 -3.1407868 -4.3878563 -514.93132 0 1199500 -514.93132 -514.93132 -0.13073192 -0.22768222 0.55237027 -0.71688382 -514.93132 0 1199600 -514.93132 -514.93132 0.00091767426 0.00487955 -0.0019133582 -0.00021316899 -514.93132 0 1199700 -514.93132 -514.93132 3.7165599e-05 -0.0029748765 0.0024149568 0.00067141642 -514.93132 0 1199712 -514.93132 -514.93132 -0.00027070157 -0.00039640701 -0.00020525436 -0.00021044334 -514.93132 0 Loop time of 0.345625 on 1 procs for 345 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 = -514.931248389 -514.931319487 -514.931319487 Force two-norm initial, final = 0.128185 6.96545e-07 Force max component initial, final = 0.117393 3.14525e-07 Final line search alpha, max atom move = 1 3.14525e-07 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29704 | 0.29704 | 0.29704 | 0.0 | 85.94 Neigh | 0.0091522 | 0.0091522 | 0.0091522 | 0.0 | 2.65 Comm | 0.0096495 | 0.0096495 | 0.0096495 | 0.0 | 2.79 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.02 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.11 Other | | 0.02934 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199712 -514.95282 -514.95282 -123.38333 1.7704491 7.1183795 -379.03883 -514.95282 0 1199800 -514.95329 -514.95329 0.76604074 9.3437128 2.4441784 -9.489769 -514.95329 0 1199900 -514.9533 -514.9533 0.074251953 0.48881056 -1.1613294 0.89527469 -514.9533 0 1200000 -514.9533 -514.9533 -0.034419219 -0.19351587 0.11379673 -0.023538509 -514.9533 0 1200084 -514.9533 -514.9533 0.02447679 0.073034826 0.018618919 -0.018223375 -514.9533 0 Loop time of 0.390945 on 1 procs for 372 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 = -514.952821694 -514.95329964 -514.95329964 Force two-norm initial, final = 0.316283 7.05991e-05 Force max component initial, final = 0.30075 5.79433e-05 Final line search alpha, max atom move = 1 5.79433e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32244 | 0.32244 | 0.32244 | 0.0 | 82.48 Neigh | 0.023436 | 0.023436 | 0.023436 | 0.0 | 5.99 Comm | 0.012697 | 0.012697 | 0.012697 | 0.0 | 3.25 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.10 Other | | 0.03194 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1200084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200084 -514.98961 -514.98961 -230.84761 -38.26334 -32.186574 -622.09292 -514.98961 0 1200100 -514.9907 -514.9907 17.62776 11.707571 12.274388 28.901322 -514.9907 0 1200200 -514.9909 -514.9909 -3.1143409 -11.433402 6.0112618 -3.9208822 -514.9909 0 1200300 -514.9909 -514.9909 -0.35612404 -1.1428253 1.6843537 -1.6099006 -514.9909 0 1200400 -514.9909 -514.9909 0.91499189 2.1669251 -1.5150174 2.093068 -514.9909 0 1200500 -514.9909 -514.9909 0.14945478 0.21533545 0.11030996 0.12271893 -514.9909 0 1200576 -514.9909 -514.9909 0.027376785 -0.076074638 0.1285465 0.029658491 -514.9909 0 Loop time of 0.499924 on 1 procs for 492 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 = -514.989605408 -514.990901262 -514.990901262 Force two-norm initial, final = 0.520659 0.000122504 Force max component initial, final = 0.493546 0.000101964 Final line search alpha, max atom move = 1 0.000101964 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41978 | 0.41978 | 0.41978 | 0.0 | 83.97 Neigh | 0.02336 | 0.02336 | 0.02336 | 0.0 | 4.67 Comm | 0.014503 | 0.014503 | 0.014503 | 0.0 | 2.90 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.03 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.10 Other | | 0.04168 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200576 -515.0413 -515.0413 -285.34446 20.177524 -54.816095 -821.3948 -515.0413 0 1200600 -515.04336 -515.04336 75.882371 70.820447 30.972013 125.85465 -515.04336 0 1200700 -515.04359 -515.04359 -0.013230883 -16.722275 2.6911727 13.99141 -515.04359 0 1200800 -515.0436 -515.0436 1.3898467 -2.0397039 3.0066916 3.2025523 -515.0436 0 1200900 -515.0436 -515.0436 -0.098751498 -0.80064087 0.8785145 -0.37412813 -515.0436 0 1200987 -515.0436 -515.0436 -0.046881428 -0.058282024 -0.030018135 -0.052344126 -515.0436 0 Loop time of 0.424478 on 1 procs for 411 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.041301022 -515.043604195 -515.043604195 Force two-norm initial, final = 0.687502 7.70644e-05 Force max component initial, final = 0.651536 4.62171e-05 Final line search alpha, max atom move = 1 4.62171e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34069 | 0.34069 | 0.34069 | 0.0 | 80.26 Neigh | 0.03688 | 0.03688 | 0.03688 | 0.0 | 8.69 Comm | 0.013018 | 0.013018 | 0.013018 | 0.0 | 3.07 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.10 Other | | 0.03337 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200987 -515.10746 -515.10746 -324.60225 77.883293 -50.206716 -1001.4833 -515.10746 0 1201000 -515.11033 -515.11033 299.63233 227.09492 355.23838 316.56371 -515.11033 0 1201100 -515.11095 -515.11095 1.5603234 17.036035 -3.0479711 -9.307094 -515.11095 0 1201200 -515.11095 -515.11095 -2.0499309 -1.474735 -2.6314481 -2.0436095 -515.11095 0 1201300 -515.11095 -515.11095 -1.0461701 -1.7363475 -2.0534759 0.65131299 -515.11095 0 1201400 -515.11095 -515.11095 -0.12256339 -0.18691203 -0.13514433 -0.045633811 -515.11095 0 1201446 -515.11095 -515.11095 -0.0032571605 0.010220644 -0.0080941711 -0.011897954 -515.11095 0 Loop time of 0.482042 on 1 procs for 459 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 = -515.107456853 -515.110952428 -515.110952428 Force two-norm initial, final = 0.840176 1.8785e-05 Force max component initial, final = 0.794186 9.4355e-06 Final line search alpha, max atom move = 1 9.4355e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39362 | 0.39362 | 0.39362 | 0.0 | 81.66 Neigh | 0.034683 | 0.034683 | 0.034683 | 0.0 | 7.19 Comm | 0.014148 | 0.014148 | 0.014148 | 0.0 | 2.94 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.10 Other | | 0.039 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1201446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201446 -515.18749 -515.18749 -362.827 122.9552 -43.74253 -1167.6937 -515.18749 0 1201500 -515.1922 -515.1922 -35.322625 -32.996351 -92.976369 20.004843 -515.1922 0 1201600 -515.19235 -515.19235 -5.6128698 -12.810045 1.0504355 -5.0789998 -515.19235 0 1201700 -515.19235 -515.19235 1.0201459 1.024719 0.39842806 1.6372906 -515.19235 0 1201800 -515.19235 -515.19235 -0.32646276 -0.33988614 -0.32721926 -0.31228288 -515.19235 0 1201900 -515.19235 -515.19235 0.056333817 0.086147706 0.13780329 -0.054949549 -515.19235 0 1202000 -515.19235 -515.19235 0.065440589 0.024591866 0.064101703 0.1076282 -515.19235 0 1202045 -515.19235 -515.19235 -0.058956643 -0.0777984 -0.13463161 0.035560082 -515.19235 0 Loop time of 0.607246 on 1 procs for 599 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 = -515.187485255 -515.192350558 -515.192350558 Force two-norm initial, final = 0.982153 0.000128046 Force max component initial, final = 0.925724 0.000106701 Final line search alpha, max atom move = 1 0.000106701 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51226 | 0.51226 | 0.51226 | 0.0 | 84.36 Neigh | 0.026266 | 0.026266 | 0.026266 | 0.0 | 4.33 Comm | 0.017326 | 0.017326 | 0.017326 | 0.0 | 2.85 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.10 Other | | 0.05065 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 59 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202045 -515.28031 -515.28031 -424.71456 139.27871 -34.878415 -1378.544 -515.28031 0 1202100 -515.28647 -515.28647 -7.4994914 -5.0050273 2.0788155 -19.572262 -515.28647 0 1202200 -515.28669 -515.28669 -0.75744617 3.0717898 -8.7280843 3.383956 -515.28669 0 1202300 -515.28669 -515.28669 0.71274617 -0.68113371 0.48173268 2.3376395 -515.28669 0 1202400 -515.28669 -515.28669 0.035940611 0.2225787 -0.19432849 0.079571618 -515.28669 0 1202500 -515.28669 -515.28669 0.010723872 0.00088745828 0.0046615062 0.026622653 -515.28669 0 1202600 -515.28669 -515.28669 0.013268584 0.014206292 0.023600045 0.0019994127 -515.28669 0 1202700 -515.28669 -515.28669 0.00029489939 0.00015310229 0.00057233543 0.00015926046 -515.28669 0 1202750 -515.28669 -515.28669 3.2637099e-07 -1.6653909e-05 5.4925589e-06 1.2140463e-05 -515.28669 0 Loop time of 0.718544 on 1 procs for 705 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 = -515.280313342 -515.286691424 -515.286691424 Force two-norm initial, final = 1.15542 1.31694e-07 Force max component initial, final = 1.09252 3.01659e-08 Final line search alpha, max atom move = 1 3.01659e-08 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59545 | 0.59545 | 0.59545 | 0.0 | 82.87 Neigh | 0.042624 | 0.042624 | 0.042624 | 0.0 | 5.93 Comm | 0.020829 | 0.020829 | 0.020829 | 0.0 | 2.90 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.09 Other | | 0.05883 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202750 -515.384 -515.384 -511.88694 92.943582 -35.330522 -1593.2739 -515.384 0 1202800 -515.392 -515.392 -26.202006 -29.11923 0.90440497 -50.391192 -515.392 0 1202900 -515.39223 -515.39223 -1.1272324 -0.65764256 0.69540955 -3.4194642 -515.39223 0 1203000 -515.39223 -515.39223 3.0804794 12.645223 -3.1627795 -0.24100545 -515.39223 0 1203100 -515.39223 -515.39223 0.79227993 1.0937461 0.93776931 0.34532439 -515.39223 0 1203200 -515.39223 -515.39223 0.010291853 0.040384824 -0.011594824 0.0020855584 -515.39223 0 1203300 -515.39223 -515.39223 0.0035874186 0.0060204366 -0.0062281331 0.010969952 -515.39223 0 1203400 -515.39223 -515.39223 0.00015455523 0.00063605773 0.0011472767 -0.0013196687 -515.39223 0 1203457 -515.39223 -515.39223 3.157927e-05 3.2203953e-05 3.2417176e-05 3.0116681e-05 -515.39223 0 Loop time of 0.762729 on 1 procs for 707 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.3839973 -515.392232778 -515.392232778 Force two-norm initial, final = 1.32739 7.44331e-08 Force max component initial, final = 1.26225 2.56725e-08 Final line search alpha, max atom move = 1 2.56725e-08 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64661 | 0.64661 | 0.64661 | 0.0 | 84.78 Neigh | 0.026401 | 0.026401 | 0.026401 | 0.0 | 3.46 Comm | 0.019728 | 0.019728 | 0.019728 | 0.0 | 2.59 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.09 Other | | 0.06915 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203457 -515.49868 -515.49868 -675.08555 -37.622491 -39.933791 -1947.7004 -515.49868 0 1203500 -515.50956 -515.50956 -21.879284 -39.760896 17.624607 -43.501562 -515.50956 0 1203600 -515.51012 -515.51012 -10.953868 -12.629628 -37.550115 17.31814 -515.51012 0 1203700 -515.51013 -515.51013 -1.0771986 0.94626511 -10.798187 6.6203264 -515.51013 0 1203800 -515.51013 -515.51013 -0.83636062 -0.084394736 -1.0270378 -1.3976493 -515.51013 0 1203900 -515.51013 -515.51013 0.012745016 0.011358447 0.012616127 0.014260474 -515.51013 0 1204000 -515.51013 -515.51013 0.003229376 -0.0020935112 0.0073751206 0.0044065187 -515.51013 0 1204100 -515.51013 -515.51013 1.8309944e-05 -0.00010363956 0.00012992981 2.863958e-05 -515.51013 0 1204200 -515.51013 -515.51013 8.7101893e-07 7.9231254e-07 8.1971708e-07 1.0010272e-06 -515.51013 0 1204285 -515.51013 -515.51013 9.1396185e-09 -4.097493e-08 4.7967378e-08 2.0426407e-08 -515.51013 0 Loop time of 0.897377 on 1 procs for 828 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.498679576 -515.510134277 -515.510134277 Force two-norm initial, final = 1.60775 6.4426e-11 Force max component initial, final = 1.54241 3.79661e-11 Final line search alpha, max atom move = 1 3.79661e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75233 | 0.75233 | 0.75233 | 0.0 | 83.84 Neigh | 0.049545 | 0.049545 | 0.049545 | 0.0 | 5.52 Comm | 0.02557 | 0.02557 | 0.02557 | 0.0 | 2.85 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.09 Other | | 0.06896 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 108 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204285 -515.62521 -515.62521 -674.90935 -25.091427 -55.0254 -1944.6112 -515.62521 0 1204300 -515.63467 -515.63467 0.01239421 -105.0602 135.0851 -29.987712 -515.63467 0 1204400 -515.63684 -515.63684 -8.0109442 -9.4190762 -6.3847302 -8.2290262 -515.63684 0 1204500 -515.63689 -515.63689 0.18785169 0.30168796 0.092954655 0.16891246 -515.63689 0 1204600 -515.63689 -515.63689 0.89002362 0.40870349 1.9842269 0.27714044 -515.63689 0 1204700 -515.63689 -515.63689 -0.018499163 0.025028504 -0.11953136 0.039005364 -515.63689 0 1204800 -515.63689 -515.63689 0.00099608556 0.0024988335 0.0077381159 -0.0072486927 -515.63689 0 1204900 -515.63689 -515.63689 0.00055225352 -0.0030885581 0.006420865 -0.0016755464 -515.63689 0 1205000 -515.63689 -515.63689 -2.9167846e-05 -2.3008025e-05 -2.2570717e-05 -4.1924794e-05 -515.63689 0 1205049 -515.63689 -515.63689 2.7628616e-06 -5.096929e-07 2.6070014e-06 6.1912763e-06 -515.63689 0 Loop time of 0.761584 on 1 procs for 764 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 = -515.62520539 -515.636886776 -515.636886776 Force two-norm initial, final = 1.60887 5.38669e-09 Force max component initial, final = 1.53914 4.90097e-09 Final line search alpha, max atom move = 1 4.90097e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63316 | 0.63316 | 0.63316 | 0.0 | 83.14 Neigh | 0.043695 | 0.043695 | 0.043695 | 0.0 | 5.74 Comm | 0.022125 | 0.022125 | 0.022125 | 0.0 | 2.91 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.09 Other | | 0.06177 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1205049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205049 -515.75229 -515.75229 -620.25427 -42.369287 6.3017348 -1824.6953 -515.75229 0 1205100 -515.76231 -515.76231 89.848672 99.135743 2.3468941 168.06338 -515.76231 0 1205200 -515.76268 -515.76268 -6.1896858 2.4491695 7.9494233 -28.96765 -515.76268 0 1205300 -515.7627 -515.7627 -1.2714385 -0.037710778 -2.1393198 -1.637285 -515.7627 0 1205400 -515.7627 -515.7627 -0.44967746 -0.99298602 0.02349096 -0.37953731 -515.7627 0 1205500 -515.7627 -515.7627 -0.064655843 -0.043327712 -0.075713177 -0.07492664 -515.7627 0 1205560 -515.7627 -515.7627 -0.0035431496 0.0016133373 -0.0024901584 -0.0097526277 -515.7627 0 Loop time of 0.54879 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.752292674 -515.762698191 -515.762698191 Force two-norm initial, final = 1.51212 9.47331e-06 Force max component initial, final = 1.44349 7.71635e-06 Final line search alpha, max atom move = 1 7.71635e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4301 | 0.4301 | 0.4301 | 0.0 | 78.37 Neigh | 0.057729 | 0.057729 | 0.057729 | 0.0 | 10.52 Comm | 0.017488 | 0.017488 | 0.017488 | 0.0 | 3.19 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.10 Other | | 0.04285 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 130 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 : 1205560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205560 -515.86725 -515.86725 -546.10276 -116.15606 65.303302 -1587.4555 -515.86725 0 1205600 -515.87458 -515.87458 -5.3544036 -88.926204 -7.6676942 80.530688 -515.87458 0 1205700 -515.87519 -515.87519 0.36229473 -31.783983 18.506825 14.364042 -515.87519 0 1205800 -515.8752 -515.8752 4.0623334 6.2374398 4.511505 1.4380554 -515.8752 0 1205900 -515.8752 -515.8752 0.24390714 0.37392839 0.2890159 0.068777112 -515.8752 0 1205981 -515.8752 -515.8752 0.0072319518 0.0064737012 0.013578044 0.0016441098 -515.8752 0 Loop time of 0.451698 on 1 procs for 421 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 = -515.867253641 -515.875204559 -515.875204559 Force two-norm initial, final = 1.32135 3.09648e-05 Force max component initial, final = 1.25525 1.07322e-05 Final line search alpha, max atom move = 1 1.07322e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3568 | 0.3568 | 0.3568 | 0.0 | 78.99 Neigh | 0.043483 | 0.043483 | 0.043483 | 0.0 | 9.63 Comm | 0.014539 | 0.014539 | 0.014539 | 0.0 | 3.22 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.09 Other | | 0.03639 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1205981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205981 -515.9583 -515.9583 -459.66115 -251.14517 105.81749 -1233.6558 -515.9583 0 1206000 -515.96244 -515.96244 -154.95775 55.374314 -355.52227 -164.7253 -515.96244 0 1206100 -515.96305 -515.96305 14.944701 29.589601 -31.156701 46.401204 -515.96305 0 1206200 -515.96307 -515.96307 4.7086631 6.3073222 1.8847026 5.9339644 -515.96307 0 1206300 -515.96307 -515.96307 -0.36263486 -0.079785004 -0.92091507 -0.087204507 -515.96307 0 1206400 -515.96308 -515.96308 0.69238672 1.4718958 -0.083673869 0.68893825 -515.96308 0 1206500 -515.96308 -515.96308 -0.032945098 -0.22785179 0.11240169 0.016614803 -515.96308 0 1206600 -515.96308 -515.96308 0.071854331 0.018980891 -0.028840625 0.22542273 -515.96308 0 1206700 -515.96308 -515.96308 0.0012760103 -0.00098502348 -0.0020280659 0.0068411203 -515.96308 0 1206744 -515.96308 -515.96308 7.3178649e-05 -0.0057909658 0.00044967735 0.0055608244 -515.96308 0 Loop time of 0.799794 on 1 procs for 763 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.958304821 -515.963075128 -515.963075128 Force two-norm initial, final = 1.04712 9.85942e-06 Force max component initial, final = 0.975122 4.57591e-06 Final line search alpha, max atom move = 1 4.57591e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65704 | 0.65704 | 0.65704 | 0.0 | 82.15 Neigh | 0.050484 | 0.050484 | 0.050484 | 0.0 | 6.31 Comm | 0.025027 | 0.025027 | 0.025027 | 0.0 | 3.13 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.10 Other | | 0.0663 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 112 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 : 1206744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206744 -516.0142 -516.0142 -286.612 -323.30864 204.12661 -740.65397 -516.0142 0 1206800 -516.01585 -516.01585 -18.607713 -37.978736 -15.076815 -2.7675874 -516.01585 0 1206900 -516.0159 -516.0159 -1.0738288 -0.046851795 0.19048426 -3.3651189 -516.0159 0 1207000 -516.0159 -516.0159 -0.35107258 1.438139 -1.5735082 -0.91784851 -516.0159 0 1207100 -516.0159 -516.0159 0.010136779 -0.079508937 0.15735609 -0.047436817 -516.0159 0 1207200 -516.0159 -516.0159 0.00047444 -0.00092823537 -0.00078982893 0.0031413843 -516.0159 0 1207230 -516.0159 -516.0159 -0.013560786 -0.015910768 -0.015551475 -0.0092201162 -516.0159 0 Loop time of 0.491034 on 1 procs for 486 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.0142039 -516.01590098 -516.01590098 Force two-norm initial, final = 0.685511 1.91331e-05 Force max component initial, final = 0.585264 1.25714e-05 Final line search alpha, max atom move = 1 1.25714e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39615 | 0.39615 | 0.39615 | 0.0 | 80.68 Neigh | 0.039907 | 0.039907 | 0.039907 | 0.0 | 8.13 Comm | 0.015129 | 0.015129 | 0.015129 | 0.0 | 3.08 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.09 Other | | 0.0393 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207230 -516.02898 -516.02898 -100.34102 -389.2698 290.12669 -201.87996 -516.02898 0 1207300 -516.02914 -516.02914 -23.474869 -23.295177 -21.178242 -25.951189 -516.02914 0 1207400 -516.02914 -516.02914 0.26202428 -0.37159737 0.83713564 0.32053459 -516.02914 0 1207500 -516.02914 -516.02914 0.011688449 0.016969189 0.02200135 -0.003905191 -516.02914 0 1207600 -516.02914 -516.02914 7.0804484e-05 0.00012172834 0.00020274769 -0.00011206258 -516.02914 0 1207668 -516.02914 -516.02914 2.907229e-06 2.319883e-05 -1.9695337e-05 5.2181943e-06 -516.02914 0 Loop time of 0.441452 on 1 procs for 438 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.028983106 -516.029140776 -516.029140776 Force two-norm initial, final = 0.418353 2.72059e-08 Force max component initial, final = 0.307546 1.83304e-08 Final line search alpha, max atom move = 1 1.83304e-08 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37647 | 0.37647 | 0.37647 | 0.0 | 85.28 Neigh | 0.014004 | 0.014004 | 0.014004 | 0.0 | 3.17 Comm | 0.012506 | 0.012506 | 0.012506 | 0.0 | 2.83 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.11 Other | | 0.03791 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207668 -516.00572 -516.00572 74.391841 -426.53487 350.83889 298.87151 -516.00572 0 1207700 -516.00606 -516.00606 -9.8583165 -3.5212792 26.187638 -52.241308 -516.00606 0 1207800 -516.00607 -516.00607 -0.48691918 -1.1326133 -0.28919157 -0.038952712 -516.00607 0 1207900 -516.00607 -516.00607 -0.61264563 0.56280755 -1.2846362 -1.1161083 -516.00607 0 1208000 -516.00607 -516.00607 -0.0082664134 0.0022967173 -0.0011425025 -0.025953455 -516.00607 0 1208100 -516.00607 -516.00607 -1.0917722e-05 -0.00093081167 -0.00082362686 0.0017216854 -516.00607 0 1208200 -516.00607 -516.00607 3.1142085e-07 3.3662674e-07 3.4364623e-07 2.5398958e-07 -516.00607 0 1208286 -516.00607 -516.00607 -5.0286572e-08 -7.9355533e-08 -2.6588657e-08 -4.4915525e-08 -516.00607 0 Loop time of 0.59945 on 1 procs for 618 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.005724955 -516.006072321 -516.006072321 Force two-norm initial, final = 0.502871 7.57738e-11 Force max component initial, final = 0.336968 6.27088e-11 Final line search alpha, max atom move = 1 6.27088e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52151 | 0.52151 | 0.52151 | 0.0 | 87.00 Neigh | 0.010278 | 0.010278 | 0.010278 | 0.0 | 1.71 Comm | 0.016286 | 0.016286 | 0.016286 | 0.0 | 2.72 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.10 Other | | 0.05066 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208286 -515.95444 -515.95444 215.72941 -422.0612 379.06762 690.18182 -515.95444 0 1208300 -515.95569 -515.95569 -185.75 -267.38334 16.097164 -305.96382 -515.95569 0 1208400 -515.95593 -515.95593 4.8785721 3.2837757 6.0502809 5.3016599 -515.95593 0 1208500 -515.95593 -515.95593 1.1465501 0.57874557 1.853739 1.0071657 -515.95593 0 1208600 -515.95593 -515.95593 0.057467932 0.064903452 0.054275803 0.053224541 -515.95593 0 1208700 -515.95593 -515.95593 0.00096568759 0.00056278252 0.001056067 0.0012782133 -515.95593 0 1208782 -515.95593 -515.95593 3.0192558e-06 3.1050868e-06 3.0250023e-06 2.9276782e-06 -515.95593 0 Loop time of 0.504288 on 1 procs for 496 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 = -515.954441553 -515.955931703 -515.955931703 Force two-norm initial, final = 0.729474 5.85633e-09 Force max component initial, final = 0.545277 2.45407e-09 Final line search alpha, max atom move = 1 2.45407e-09 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42764 | 0.42764 | 0.42764 | 0.0 | 84.80 Neigh | 0.019523 | 0.019523 | 0.019523 | 0.0 | 3.87 Comm | 0.014311 | 0.014311 | 0.014311 | 0.0 | 2.84 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.09 Other | | 0.04224 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208782 -516.01459 -516.01459 -289.32403 -54.216226 2.8344267 -816.59029 -516.01459 0 1208800 -516.0164 -516.0164 -40.107188 -32.956327 -70.283001 -17.082237 -516.0164 0 1208900 -516.01666 -516.01666 12.94013 16.50781 4.2203271 18.092251 -516.01666 0 1209000 -516.01667 -516.01667 -2.4651015 -3.6490381 -1.5826654 -2.1636008 -516.01667 0 1209100 -516.01667 -516.01667 0.058033066 0.15829316 -0.054348123 0.070154156 -516.01667 0 1209172 -516.01667 -516.01667 0.00097937974 0.00028507314 0.001460144 0.0011929221 -516.01667 0 Loop time of 0.391433 on 1 procs for 390 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 = -516.014593073 -516.016669949 -516.016669949 Force two-norm initial, final = 0.680738 3.7373e-06 Force max component initial, final = 0.64523 1.15345e-06 Final line search alpha, max atom move = 1 1.15345e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32508 | 0.32508 | 0.32508 | 0.0 | 83.05 Neigh | 0.022808 | 0.022808 | 0.022808 | 0.0 | 5.83 Comm | 0.011419 | 0.011419 | 0.011419 | 0.0 | 2.92 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.02 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.09 Other | | 0.0317 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1209172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209172 -515.95534 -515.95534 282.53131 -408.24587 424.20746 831.63233 -515.95534 0 1209200 -515.95727 -515.95727 11.243184 -8.4174379 25.375294 16.771697 -515.95727 0 1209300 -515.95742 -515.95742 -5.1827887 -14.551867 -2.1051292 1.1086305 -515.95742 0 1209400 -515.95742 -515.95742 0.76067329 1.1569234 1.1932828 -0.068186261 -515.95742 0 1209500 -515.95742 -515.95742 0.194562 0.36531978 -0.064052597 0.2824188 -515.95742 0 1209600 -515.95742 -515.95742 0.096267468 0.069893093 0.15159074 0.067318571 -515.95742 0 1209700 -515.95742 -515.95742 0.060865648 0.049563785 0.021156899 0.11187626 -515.95742 0 1209761 -515.95742 -515.95742 -0.020023842 -0.040942189 -0.017046244 -0.0020830922 -515.95742 0 Loop time of 0.559114 on 1 procs for 589 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 = -515.955337944 -515.957423008 -515.957423008 Force two-norm initial, final = 0.834378 5.18274e-05 Force max component initial, final = 0.656998 3.23575e-05 Final line search alpha, max atom move = 1 3.23575e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47652 | 0.47652 | 0.47652 | 0.0 | 85.23 Neigh | 0.020151 | 0.020151 | 0.020151 | 0.0 | 3.60 Comm | 0.015921 | 0.015921 | 0.015921 | 0.0 | 2.85 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.09 Other | | 0.04591 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209761 -515.88834 -515.88834 346.70701 -322.32904 394.23415 968.21591 -515.88834 0 1209800 -515.89092 -515.89092 13.658104 24.526295 9.3490251 7.0989902 -515.89092 0 1209900 -515.89105 -515.89105 -2.1254672 -18.48764 11.721183 0.39005581 -515.89105 0 1210000 -515.89106 -515.89106 -1.078993 -2.7594569 0.26709463 -0.74461658 -515.89106 0 1210100 -515.89106 -515.89106 1.1369083 -0.028561621 1.2418463 2.1974403 -515.89106 0 1210200 -515.89106 -515.89106 0.023397088 0.022915846 0.0095812556 0.037694164 -515.89106 0 1210261 -515.89106 -515.89106 0.0033587452 0.0037564717 0.0027906683 0.0035290956 -515.89106 0 Loop time of 0.533645 on 1 procs for 500 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 = -515.888343944 -515.891057183 -515.891057183 Force two-norm initial, final = 0.90026 6.37257e-06 Force max component initial, final = 0.765028 2.96928e-06 Final line search alpha, max atom move = 1 2.96928e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4328 | 0.4328 | 0.4328 | 0.0 | 81.10 Neigh | 0.040604 | 0.040604 | 0.040604 | 0.0 | 7.61 Comm | 0.01634 | 0.01634 | 0.01634 | 0.0 | 3.06 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.09 Other | | 0.0433 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1210261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210261 -515.82443 -515.82443 375.43338 -203.66081 346.48965 983.4713 -515.82443 0 1210300 -515.82704 -515.82704 -24.647139 -22.474215 -58.18963 6.7224274 -515.82704 0 1210400 -515.82715 -515.82715 -5.877276 -0.98702536 -8.8265377 -7.8182649 -515.82715 0 1210500 -515.82715 -515.82715 0.8855751 -0.38452731 0.98280789 2.0584447 -515.82715 0 1210600 -515.82715 -515.82715 0.020033508 0.038185474 0.58704202 -0.56512697 -515.82715 0 1210687 -515.82715 -515.82715 -0.0029919834 0.004744261 -0.0421685 0.028448289 -515.82715 0 Loop time of 0.443493 on 1 procs for 426 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 = -515.824433467 -515.827152258 -515.827152258 Force two-norm initial, final = 0.876206 5.361e-05 Force max component initial, final = 0.777244 3.3332e-05 Final line search alpha, max atom move = 1 3.3332e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36134 | 0.36134 | 0.36134 | 0.0 | 81.48 Neigh | 0.03161 | 0.03161 | 0.03161 | 0.0 | 7.13 Comm | 0.013326 | 0.013326 | 0.013326 | 0.0 | 3.00 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.10 Other | | 0.03673 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1210687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210687 -515.77066 -515.77066 380.78304 -57.90586 289.77783 910.47716 -515.77066 0 1210700 -515.77249 -515.77249 -260.42552 -334.11728 -64.229982 -382.92928 -515.77249 0 1210800 -515.77293 -515.77293 10.881659 12.901043 7.2808903 12.463043 -515.77293 0 1210900 -515.77293 -515.77293 -0.15519778 -0.48281499 0.65832356 -0.6411019 -515.77293 0 1211000 -515.77293 -515.77293 0.064158825 -0.064014871 0.14437073 0.11212062 -515.77293 0 1211100 -515.77293 -515.77293 0.001492188 0.00014410503 -0.00049936863 0.0048318275 -515.77293 0 1211200 -515.77293 -515.77293 0.0033784222 0.0053976956 0.00074186535 0.0039957057 -515.77293 0 1211265 -515.77293 -515.77293 -5.9356419e-06 -2.3972252e-05 1.9426345e-05 -1.3261019e-05 -515.77293 0 Loop time of 0.582038 on 1 procs for 578 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 = -515.770656502 -515.772928321 -515.772928321 Force two-norm initial, final = 0.78965 4.0072e-08 Force max component initial, final = 0.719723 1.89551e-08 Final line search alpha, max atom move = 1 1.89551e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4872 | 0.4872 | 0.4872 | 0.0 | 83.71 Neigh | 0.029518 | 0.029518 | 0.029518 | 0.0 | 5.07 Comm | 0.016919 | 0.016919 | 0.016919 | 0.0 | 2.91 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.10 Other | | 0.04768 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1211265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211265 -515.73042 -515.73042 284.39977 -80.85024 204.94766 729.10189 -515.73042 0 1211300 -515.73169 -515.73169 -67.587617 -79.926991 -94.593934 -28.241927 -515.73169 0 1211400 -515.73182 -515.73182 1.6873316 5.108762 0.16651093 -0.2132782 -515.73182 0 1211500 -515.73182 -515.73182 0.39714535 -0.95807994 2.8758378 -0.72632175 -515.73182 0 1211600 -515.73182 -515.73182 0.052233069 0.076870903 -0.28150856 0.36133686 -515.73182 0 1211638 -515.73182 -515.73182 -0.17010455 -0.15459937 -0.18811314 -0.16760114 -515.73182 0 Loop time of 0.392168 on 1 procs for 373 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.730421931 -515.731818064 -515.731818064 Force two-norm initial, final = 0.626535 0.00026131 Force max component initial, final = 0.576486 0.000148763 Final line search alpha, max atom move = 1 0.000148763 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32294 | 0.32294 | 0.32294 | 0.0 | 82.35 Neigh | 0.025403 | 0.025403 | 0.025403 | 0.0 | 6.48 Comm | 0.011613 | 0.011613 | 0.011613 | 0.0 | 2.96 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.09 Other | | 0.03176 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1211638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211638 -515.70415 -515.70415 223.00471 -11.262693 137.88179 542.39504 -515.70415 0 1211700 -515.70485 -515.70485 -1.0794858 17.504595 -8.3247063 -12.418346 -515.70485 0 1211800 -515.70487 -515.70487 0.49383164 1.3343552 0.71673629 -0.56959655 -515.70487 0 1211900 -515.70487 -515.70487 1.6871592 2.0453319 1.5456189 1.4705267 -515.70487 0 1212000 -515.70487 -515.70487 0.13394594 0.22750367 0.42241048 -0.24807634 -515.70487 0 1212100 -515.70487 -515.70487 0.40286893 0.5174592 0.11065944 0.58048814 -515.70487 0 1212200 -515.70487 -515.70487 0.11114467 0.19867907 0.15415219 -0.019397269 -515.70487 0 1212300 -515.70487 -515.70487 0.017393241 -0.00059852984 0.019250844 0.033527409 -515.70487 0 1212400 -515.70487 -515.70487 -0.0015218594 0.0099219241 -0.015735555 0.0012480524 -515.70487 0 1212411 -515.70487 -515.70487 0.037622535 0.062483576 0.0099592429 0.040424787 -515.70487 0 Loop time of 0.749603 on 1 procs for 773 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 = -515.704153399 -515.704869339 -515.704869339 Force two-norm initial, final = 0.458443 5.96868e-05 Force max component initial, final = 0.428939 4.9421e-05 Final line search alpha, max atom move = 1 4.9421e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64906 | 0.64906 | 0.64906 | 0.0 | 86.59 Neigh | 0.015867 | 0.015867 | 0.015867 | 0.0 | 2.12 Comm | 0.020619 | 0.020619 | 0.020619 | 0.0 | 2.75 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.10 Other | | 0.06315 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212411 -515.69101 -515.69101 108.88229 -53.756526 67.164484 313.23892 -515.69101 0 1212500 -515.6912 -515.6912 4.6135698 -4.5666116 7.2055387 11.201782 -515.6912 0 1212600 -515.6912 -515.6912 0.29095007 1.2542408 -0.99971015 0.61831957 -515.6912 0 1212700 -515.6912 -515.6912 -0.12015959 -0.29078502 0.22563131 -0.29532507 -515.6912 0 1212800 -515.6912 -515.6912 0.0050941132 0.023693062 0.0036198728 -0.012030595 -515.6912 0 1212900 -515.6912 -515.6912 0.0053337509 0.00016280271 0.007837328 0.0080011219 -515.6912 0 1213000 -515.6912 -515.6912 0.00016598039 0.00068969107 -0.00019873534 6.985447e-06 -515.6912 0 1213005 -515.6912 -515.6912 -1.0887071e-05 -7.3355438e-05 6.8141468e-05 -2.7447245e-05 -515.6912 0 Loop time of 0.598131 on 1 procs for 594 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 = -515.69101125 -515.691204814 -515.691204814 Force two-norm initial, final = 0.262805 1.06201e-07 Force max component initial, final = 0.247752 5.80251e-08 Final line search alpha, max atom move = 1 5.80251e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5058 | 0.5058 | 0.5058 | 0.0 | 84.56 Neigh | 0.024297 | 0.024297 | 0.024297 | 0.0 | 4.06 Comm | 0.017854 | 0.017854 | 0.017854 | 0.0 | 2.98 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.10 Other | | 0.04945 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1213005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213005 -515.69046 -515.69046 51.875312 31.400039 6.2120423 118.01386 -515.69046 0 1213100 -515.69048 -515.69048 -2.0507866 -1.1381835 -1.660511 -3.3536651 -515.69048 0 1213200 -515.69048 -515.69048 -0.2346527 -0.049406042 -0.53751901 -0.11703306 -515.69048 0 1213300 -515.69048 -515.69048 -0.043853374 -0.096482413 0.13659464 -0.17167235 -515.69048 0 1213400 -515.69048 -515.69048 0.049276303 0.0055558404 0.03844 0.10383307 -515.69048 0 1213500 -515.69048 -515.69048 0.00010730369 0.00011423303 9.5608057e-05 0.00011206999 -515.69048 0 1213557 -515.69048 -515.69048 -1.0605254e-05 -3.0146498e-05 -1.885331e-05 1.7184047e-05 -515.69048 0 Loop time of 0.562943 on 1 procs for 552 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.690461969 -515.690477465 -515.690477465 Force two-norm initial, final = 0.0973448 3.13101e-08 Force max component initial, final = 0.0933481 2.38462e-08 Final line search alpha, max atom move = 1 2.38462e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49122 | 0.49122 | 0.49122 | 0.0 | 87.26 Neigh | 0.0069025 | 0.0069025 | 0.0069025 | 0.0 | 1.23 Comm | 0.015372 | 0.015372 | 0.015372 | 0.0 | 2.73 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.10 Other | | 0.04878 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1213557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213557 -515.70239 -515.70239 -23.797891 100.92307 -63.723477 -108.59327 -515.70239 0 1213600 -515.7025 -515.7025 6.1594185 4.3783016 1.9129553 12.186999 -515.7025 0 1213700 -515.70251 -515.70251 -0.043074458 0.036369126 -0.45240076 0.28680826 -515.70251 0 1213800 -515.70251 -515.70251 -0.0051789895 -0.064215679 0.012857221 0.035821489 -515.70251 0 1213900 -515.70251 -515.70251 -0.015049448 0.033207346 -0.021500972 -0.056854717 -515.70251 0 1213979 -515.70251 -515.70251 0.0007110895 0.00093326426 0.00043570106 0.00076430319 -515.70251 0 Loop time of 0.424292 on 1 procs for 422 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 = -515.702387986 -515.70250532 -515.70250532 Force two-norm initial, final = 0.140339 1.02914e-06 Force max component initial, final = 0.0858991 7.38182e-07 Final line search alpha, max atom move = 1 7.38182e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36876 | 0.36876 | 0.36876 | 0.0 | 86.91 Neigh | 0.0076556 | 0.0076556 | 0.0076556 | 0.0 | 1.80 Comm | 0.01134 | 0.01134 | 0.01134 | 0.0 | 2.67 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.08 Other | | 0.03609 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213979 -515.72783 -515.72783 -143.53187 28.559677 -131.48221 -327.67308 -515.72783 0 1214000 -515.72835 -515.72835 8.1656025 103.08063 -19.149495 -59.434328 -515.72835 0 1214100 -515.72839 -515.72839 -3.5695847 -4.5118445 0.51459634 -6.7115061 -515.72839 0 1214200 -515.7284 -515.7284 -4.1929205 -4.3684526 -7.8835903 -0.32671866 -515.7284 0 1214300 -515.7284 -515.7284 -1.7679722 -2.944914 -2.7234176 0.36441506 -515.7284 0 1214400 -515.7284 -515.7284 0.022063705 -0.072734421 0.79283969 -0.65391415 -515.7284 0 1214500 -515.7284 -515.7284 0.25618859 0.47180098 -0.00019144328 0.29695624 -515.7284 0 1214600 -515.7284 -515.7284 0.15155863 0.0015768923 0.09216659 0.36093239 -515.7284 0 1214700 -515.7284 -515.7284 -0.0041985023 -0.0047128206 -0.0049298346 -0.0029528518 -515.7284 0 1214800 -515.7284 -515.7284 -3.5893412e-05 -2.1319026e-05 -3.0934214e-05 -5.5426996e-05 -515.7284 0 1214900 -515.7284 -515.7284 2.1226836e-07 3.1742828e-07 1.2465856e-07 1.9471825e-07 -515.7284 0 1214906 -515.7284 -515.7284 1.0259227e-07 1.4721085e-07 5.1136772e-08 1.0942918e-07 -515.7284 0 Loop time of 0.91408 on 1 procs for 927 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 = -515.727827708 -515.728398743 -515.728398743 Force two-norm initial, final = 0.304139 1.53865e-10 Force max component initial, final = 0.259188 1.16429e-10 Final line search alpha, max atom move = 1 1.16429e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7911 | 0.7911 | 0.7911 | 0.0 | 86.55 Neigh | 0.020645 | 0.020645 | 0.020645 | 0.0 | 2.26 Comm | 0.024842 | 0.024842 | 0.024842 | 0.0 | 2.72 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.10 Other | | 0.07639 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214906 -515.76656 -515.76656 -188.02631 88.31224 -189.17929 -463.21188 -515.76656 0 1215000 -515.76766 -515.76766 37.723073 50.847124 14.468286 47.85381 -515.76766 0 1215100 -515.76767 -515.76767 1.9437361 2.5406884 0.19555404 3.094966 -515.76767 0 1215200 -515.76767 -515.76767 1.922363 1.2511289 1.6601439 2.8558161 -515.76767 0 1215300 -515.76767 -515.76767 -0.048458036 0.24840545 -0.38938272 -0.004396834 -515.76767 0 1215400 -515.76767 -515.76767 -0.0021694431 0.00044208138 -0.002954244 -0.0039961665 -515.76767 0 1215479 -515.76767 -515.76767 2.4874196e-06 8.4234447e-06 -3.9750879e-06 3.0139022e-06 -515.76767 0 Loop time of 0.586756 on 1 procs for 573 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.766563231 -515.767670746 -515.767670746 Force two-norm initial, final = 0.433143 8.928e-09 Force max component initial, final = 0.366357 6.66089e-09 Final line search alpha, max atom move = 1 6.66089e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49878 | 0.49878 | 0.49878 | 0.0 | 85.01 Neigh | 0.0218 | 0.0218 | 0.0218 | 0.0 | 3.72 Comm | 0.016639 | 0.016639 | 0.016639 | 0.0 | 2.84 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.10 Other | | 0.04888 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215479 -515.81746 -515.81746 -252.65858 114.27663 -254.1317 -618.12065 -515.81746 0 1215500 -515.819 -515.819 -31.814873 -87.559482 -7.31213 -0.57300643 -515.819 0 1215600 -515.81916 -515.81916 10.096289 -1.4316853 18.274875 13.445678 -515.81916 0 1215700 -515.81917 -515.81917 2.9240413 2.3302315 0.8298545 5.6120378 -515.81917 0 1215800 -515.81917 -515.81917 0.47491823 0.98658364 -0.17008688 0.60825793 -515.81917 0 1215900 -515.81917 -515.81917 0.086457917 0.53312114 0.11628258 -0.39002997 -515.81917 0 1216000 -515.81917 -515.81917 0.16783352 0.15415771 0.22964594 0.11969692 -515.81917 0 1216100 -515.81917 -515.81917 0.0038723073 0.01398871 -0.0050347166 0.002662929 -515.81917 0 1216122 -515.81917 -515.81917 0.0040087929 -0.0087218474 0.0070963265 0.0136519 -515.81917 0 Loop time of 0.664774 on 1 procs for 643 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 = -515.817460061 -515.819170609 -515.819170609 Force two-norm initial, final = 0.571999 3.10243e-05 Force max component initial, final = 0.488801 1.07959e-05 Final line search alpha, max atom move = 1 1.07959e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5579 | 0.5579 | 0.5579 | 0.0 | 83.92 Neigh | 0.031834 | 0.031834 | 0.031834 | 0.0 | 4.79 Comm | 0.018942 | 0.018942 | 0.018942 | 0.0 | 2.85 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.10 Other | | 0.05533 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1216122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216122 -515.87542 -515.87542 -277.73969 220.29603 -307.94531 -745.56979 -515.87542 0 1216200 -515.87757 -515.87757 -46.340721 -53.547361 -58.42104 -27.053764 -515.87757 0 1216300 -515.8776 -515.8776 0.78405113 0.36182489 -2.6999018 4.6902303 -515.8776 0 1216400 -515.8776 -515.8776 0.17006543 0.033399721 -0.055047563 0.53184413 -515.8776 0 1216500 -515.8776 -515.8776 0.092289334 0.048150262 0.024703843 0.2040139 -515.8776 0 1216600 -515.8776 -515.8776 -0.00027131939 -0.0003230292 -0.00022078281 -0.00027014615 -515.8776 0 1216636 -515.8776 -515.8776 6.2582424e-08 1.2514576e-05 -2.0258373e-05 7.9315449e-06 -515.8776 0 Loop time of 0.540654 on 1 procs for 514 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 = -515.875417953 -515.877597865 -515.877597865 Force two-norm initial, final = 0.695813 7.24975e-08 Force max component initial, final = 0.589477 1.76657e-08 Final line search alpha, max atom move = 1 1.76657e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44399 | 0.44399 | 0.44399 | 0.0 | 82.12 Neigh | 0.037412 | 0.037412 | 0.037412 | 0.0 | 6.92 Comm | 0.015881 | 0.015881 | 0.015881 | 0.0 | 2.94 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.09 Other | | 0.04275 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216636 -515.93312 -515.93312 -230.39886 324.7866 -340.41608 -675.5671 -515.93312 0 1216700 -515.93498 -515.93498 30.252484 34.031823 26.176262 30.549366 -515.93498 0 1216800 -515.93504 -515.93504 0.2637818 1.2895534 -0.020714897 -0.47749312 -515.93504 0 1216900 -515.93504 -515.93504 1.0878148 1.6255156 0.28063949 1.3572893 -515.93504 0 1217000 -515.93504 -515.93504 0.024031199 0.3044623 0.20698378 -0.43935247 -515.93504 0 1217100 -515.93504 -515.93504 0.059623939 0.23740381 0.037720105 -0.096252094 -515.93504 0 1217200 -515.93504 -515.93504 -0.0089060995 -0.033021318 -0.016768924 0.023071944 -515.93504 0 1217300 -515.93504 -515.93504 -0.0032999512 0.021986194 0.0013824868 -0.033268534 -515.93504 0 1217400 -515.93504 -515.93504 -0.0057153779 -0.0086910083 0.0046399087 -0.013095034 -515.93504 0 1217500 -515.93504 -515.93504 -9.1008952e-08 9.8700437e-07 1.5722346e-06 -2.8322658e-06 -515.93504 0 1217521 -515.93504 -515.93504 2.0739734e-06 1.143617e-06 2.603299e-06 2.4750042e-06 -515.93504 0 Loop time of 1.26554 on 1 procs for 885 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.933122169 -515.935043741 -515.935043741 Force two-norm initial, final = 0.682326 3.01142e-09 Force max component initial, final = 0.534023 2.05775e-09 Final line search alpha, max atom move = 1 2.05775e-09 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0714 | 1.0714 | 1.0714 | 0.0 | 84.66 Neigh | 0.058242 | 0.058242 | 0.058242 | 0.0 | 4.60 Comm | 0.040057 | 0.040057 | 0.040057 | 0.0 | 3.17 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.07 Other | | 0.09474 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1217521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217521 -515.98074 -515.98074 -169.79868 389.13917 -360.58146 -537.95376 -515.98074 0 1217600 -515.98203 -515.98203 4.0260676 25.099735 -0.40864375 -12.612889 -515.98203 0 1217700 -515.98205 -515.98205 -2.239199 -1.5409628 -1.5612724 -3.6153618 -515.98205 0 1217800 -515.98206 -515.98206 -3.0729411 -1.3584828 -3.294361 -4.5659796 -515.98206 0 1217900 -515.98206 -515.98206 -0.20603884 -0.38918492 -0.20343959 -0.02549202 -515.98206 0 1218000 -515.98206 -515.98206 0.15565147 -0.050938035 0.31664065 0.20125179 -515.98206 0 1218100 -515.98206 -515.98206 0.00039776079 0.0015598423 -0.0050743266 0.0047077666 -515.98206 0 1218200 -515.98206 -515.98206 7.2979733e-05 6.6681089e-05 5.6910327e-05 9.5347783e-05 -515.98206 0 1218237 -515.98206 -515.98206 -3.5436111e-06 1.8484367e-06 1.7151842e-05 -2.9631112e-05 -515.98206 0 Loop time of 0.728194 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 = -515.980741445 -515.982057567 -515.982057567 Force two-norm initial, final = 0.619639 3.48042e-08 Force max component initial, final = 0.425171 2.34206e-08 Final line search alpha, max atom move = 1 2.34206e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62049 | 0.62049 | 0.62049 | 0.0 | 85.21 Neigh | 0.02496 | 0.02496 | 0.02496 | 0.0 | 3.43 Comm | 0.02046 | 0.02046 | 0.02046 | 0.0 | 2.81 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.10 Other | | 0.06141 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218237 -516.00912 -516.00912 -104.5295 405.14419 -364.50159 -354.23112 -516.00912 0 1218300 -516.00963 -516.00963 -7.6648108 -18.579004 -9.5699369 5.1545086 -516.00963 0 1218400 -516.00964 -516.00964 2.8777937 1.7990639 2.8823579 3.9519592 -516.00964 0 1218500 -516.00964 -516.00964 0.029396295 0.11531841 -0.27639996 0.24927043 -516.00964 0 1218600 -516.00964 -516.00964 -0.028970569 0.028850506 -0.029044574 -0.086717637 -516.00964 0 1218700 -516.00964 -516.00964 -0.0029711824 -0.0056742482 -0.0053434753 0.0021041763 -516.00964 0 1218784 -516.00964 -516.00964 -0.00011264834 0.00022701468 -0.00072856759 0.00016360788 -516.00964 0 Loop time of 0.564128 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.009123275 -516.009639685 -516.009639685 Force two-norm initial, final = 0.522467 6.35041e-07 Force max component initial, final = 0.320161 5.75794e-07 Final line search alpha, max atom move = 1 5.75794e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47803 | 0.47803 | 0.47803 | 0.0 | 84.74 Neigh | 0.022204 | 0.022204 | 0.022204 | 0.0 | 3.94 Comm | 0.016236 | 0.016236 | 0.016236 | 0.0 | 2.88 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.10 Other | | 0.047 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218784 -516.00787 -516.00787 25.995646 400.05189 -338.54516 16.480205 -516.00787 0 1218800 -516.00792 -516.00792 -0.51160511 -0.37739857 -0.78451492 -0.37290185 -516.00792 0 1218900 -516.00792 -516.00792 -0.0044829921 0.1320141 -0.15634757 0.010884493 -516.00792 0 1219000 -516.00792 -516.00792 -0.089247383 -0.071797364 -0.13767362 -0.058271162 -516.00792 0 1219100 -516.00792 -516.00792 0.010355274 -0.0044431532 0.0060097291 0.029499246 -516.00792 0 1219177 -516.00792 -516.00792 -0.0014480884 -0.00088700691 -0.002072149 -0.0013851093 -516.00792 0 Loop time of 0.37198 on 1 procs for 393 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 = -516.007865503 -516.00792491 -516.00792491 Force two-norm initial, final = 0.414555 2.17449e-06 Force max component initial, final = 0.316111 1.63767e-06 Final line search alpha, max atom move = 1 1.63767e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32965 | 0.32965 | 0.32965 | 0.0 | 88.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098152 | 0.0098152 | 0.0098152 | 0.0 | 2.64 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.12 Other | | 0.032 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219177 -515.96879 -515.96879 155.91777 333.02553 -288.94895 423.67672 -515.96879 0 1219200 -515.96959 -515.96959 13.011017 88.071478 90.691368 -139.7298 -515.96959 0 1219300 -515.96967 -515.96967 -0.79083939 -4.9561665 2.8968763 -0.3132279 -515.96967 0 1219400 -515.96967 -515.96967 0.1285787 -0.45992798 0.67389319 0.17177088 -515.96967 0 1219500 -515.96967 -515.96967 -0.44937138 -1.1027222 -0.099316931 -0.14607501 -515.96967 0 1219600 -515.96967 -515.96967 0.00019317739 -0.0074260722 0.0046534241 0.0033521803 -515.96967 0 1219631 -515.96967 -515.96967 0.0032304835 0.031884851 -0.01546625 -0.0067271506 -515.96967 0 Loop time of 0.698245 on 1 procs for 454 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.968794637 -515.969668677 -515.969668677 Force two-norm initial, final = 0.504504 2.86426e-05 Force max component initial, final = 0.334784 2.5195e-05 Final line search alpha, max atom move = 1 2.5195e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62768 | 0.62768 | 0.62768 | 0.0 | 89.89 Neigh | 0.016838 | 0.016838 | 0.016838 | 0.0 | 2.41 Comm | 0.013471 | 0.013471 | 0.013471 | 0.0 | 1.93 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.07 Other | | 0.03965 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1219631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219631 -515.89264 -515.89264 291.72238 245.65604 -223.11354 852.62464 -515.89264 0 1219700 -515.89575 -515.89575 -9.4440422 11.039343 -22.231063 -17.140407 -515.89575 0 1219800 -515.8958 -515.8958 -0.32556306 0.09632405 -1.1248892 0.051875954 -515.8958 0 1219900 -515.8958 -515.8958 -0.0072003144 -0.23666112 -0.14528492 0.3603451 -515.8958 0 1220000 -515.8958 -515.8958 0.00021509145 -0.00039544765 0.001319946 -0.00027922401 -515.8958 0 1220100 -515.8958 -515.8958 -1.5560587e-05 -1.2016662e-05 -8.3685842e-06 -2.6296513e-05 -515.8958 0 1220200 -515.8958 -515.8958 -1.2792993e-08 3.1432232e-08 -3.7835253e-08 -3.1975957e-08 -515.8958 0 1220207 -515.8958 -515.8958 -2.0905905e-08 -1.3534133e-08 -3.2989788e-08 -1.6193792e-08 -515.8958 0 Loop time of 0.632091 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 = -515.892644142 -515.895796818 -515.895796818 Force two-norm initial, final = 0.77579 3.6413e-11 Force max component initial, final = 0.673808 2.60792e-11 Final line search alpha, max atom move = 1 2.60792e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53042 | 0.53042 | 0.53042 | 0.0 | 83.92 Neigh | 0.026944 | 0.026944 | 0.026944 | 0.0 | 4.26 Comm | 0.018743 | 0.018743 | 0.018743 | 0.0 | 2.97 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.11 Other | | 0.05514 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220207 -515.78753 -515.78753 472.68091 181.06943 -125.30477 1362.2781 -515.78753 0 1220300 -515.79431 -515.79431 3.3506567 -36.356063 -0.052300437 46.460334 -515.79431 0 1220400 -515.79435 -515.79435 -1.3326397 -1.8987529 -1.7771918 -0.32197446 -515.79435 0 1220500 -515.79436 -515.79436 0.55755381 4.2111402 -1.4454659 -1.0930129 -515.79436 0 1220600 -515.79436 -515.79436 0.58939481 0.76163082 0.66398918 0.34256443 -515.79436 0 1220697 -515.79436 -515.79436 9.9542294e-05 0.00013692792 0.00015518137 6.5175945e-06 -515.79436 0 Loop time of 0.557563 on 1 procs for 490 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 = -515.787531657 -515.794355726 -515.794355726 Force two-norm initial, final = 1.16439 3.65796e-07 Force max component initial, final = 1.0768 1.2271e-07 Final line search alpha, max atom move = 1 1.2271e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44267 | 0.44267 | 0.44267 | 0.0 | 79.39 Neigh | 0.051045 | 0.051045 | 0.051045 | 0.0 | 9.16 Comm | 0.017833 | 0.017833 | 0.017833 | 0.0 | 3.20 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.10 Other | | 0.04539 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1220697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220697 -515.66685 -515.66685 563.86593 57.699385 -72.498867 1706.3973 -515.66685 0 1220700 -515.66945 -515.66945 1097.6866 247.98137 163.28375 2881.7946 -515.66945 0 1220800 -515.67671 -515.67671 1.7325849 3.6420235 -4.043692 5.5994233 -515.67671 0 1220900 -515.67671 -515.67671 0.25127667 0.57400282 -0.34443918 0.52426637 -515.67671 0 1221000 -515.67671 -515.67671 -0.51601046 -0.36844351 -0.14831979 -1.0312681 -515.67671 0 1221100 -515.67671 -515.67671 0.085165749 0.13591827 -0.40279306 0.52237205 -515.67671 0 1221200 -515.67671 -515.67671 0.018624815 0.00099627472 0.026725288 0.028152882 -515.67671 0 1221300 -515.67671 -515.67671 0.024864069 -0.014455537 0.039877431 0.049170314 -515.67671 0 1221341 -515.67671 -515.67671 -0.029086144 -0.064593061 -0.016734809 -0.0059305625 -515.67671 0 Loop time of 0.798183 on 1 procs for 644 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.666846041 -515.676714621 -515.676714621 Force two-norm initial, final = 1.43632 5.41233e-05 Force max component initial, final = 1.34928 5.11038e-05 Final line search alpha, max atom move = 1 5.11038e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65668 | 0.65668 | 0.65668 | 0.0 | 82.27 Neigh | 0.053016 | 0.053016 | 0.053016 | 0.0 | 6.64 Comm | 0.021318 | 0.021318 | 0.021318 | 0.0 | 2.67 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.09 Other | | 0.0663 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221341 -515.54152 -515.54152 617.45346 -28.267752 -16.590525 1897.2187 -515.54152 0 1221400 -515.55263 -515.55263 -43.298373 -154.60636 10.207013 14.504224 -515.55263 0 1221500 -515.55283 -515.55283 1.5470373 7.4579591 3.2242121 -6.0410593 -515.55283 0 1221600 -515.55283 -515.55283 15.104807 14.234626 5.6162402 25.463555 -515.55283 0 1221700 -515.55283 -515.55283 -0.048660034 -0.20157215 0.15489157 -0.099299521 -515.55283 0 1221800 -515.55283 -515.55283 0.0063491117 -0.13604686 0.09232788 0.062766318 -515.55283 0 1221847 -515.55283 -515.55283 0.01174754 -0.020452738 0.013028858 0.042666501 -515.55283 0 Loop time of 0.751975 on 1 procs for 506 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.541522782 -515.552830673 -515.552830673 Force two-norm initial, final = 1.58985 5.19892e-05 Force max component initial, final = 1.5008 3.37471e-05 Final line search alpha, max atom move = 1 3.37471e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64257 | 0.64257 | 0.64257 | 0.0 | 85.45 Neigh | 0.041867 | 0.041867 | 0.041867 | 0.0 | 5.57 Comm | 0.01771 | 0.01771 | 0.01771 | 0.0 | 2.36 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.07 Other | | 0.04916 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1221847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221847 -515.42024 -515.42024 627.92812 -49.961326 30.890428 1902.8553 -515.42024 0 1221900 -515.43115 -515.43115 -191.95518 -73.389736 -245.70727 -256.76855 -515.43115 0 1222000 -515.43146 -515.43146 1.3423308 8.3558444 -6.703923 2.375071 -515.43146 0 1222100 -515.43146 -515.43146 -0.5940555 -2.0484668 2.5789096 -2.3126093 -515.43146 0 1222200 -515.43146 -515.43146 3.0993399 4.3824643 0.14044524 4.7751102 -515.43146 0 1222300 -515.43146 -515.43146 -0.010729033 -0.0062384123 -0.014439389 -0.011509297 -515.43146 0 1222378 -515.43146 -515.43146 -0.0030910645 -0.0083451832 -0.0024451797 0.0015171695 -515.43146 0 Loop time of 0.627526 on 1 procs for 531 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 = -515.420242722 -515.431464715 -515.431464715 Force two-norm initial, final = 1.59528 7.08936e-06 Force max component initial, final = 1.50593 6.60841e-06 Final line search alpha, max atom move = 1 6.60841e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50736 | 0.50736 | 0.50736 | 0.0 | 80.85 Neigh | 0.047845 | 0.047845 | 0.047845 | 0.0 | 7.62 Comm | 0.018993 | 0.018993 | 0.018993 | 0.0 | 3.03 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.10 Other | | 0.05262 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 101 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 : 1222378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222378 -515.30937 -515.30937 617.18502 -59.395865 70.020213 1840.9307 -515.30937 0 1222400 -515.31838 -515.31838 85.582364 84.530328 -116.14648 288.36325 -515.31838 0 1222500 -515.31956 -515.31956 -1.1445702 -4.7281158 -3.4058311 4.7002363 -515.31956 0 1222600 -515.31958 -515.31958 -3.5779843 -4.6573735 -4.1873277 -1.8892518 -515.31958 0 1222700 -515.31958 -515.31958 0.55226742 0.28257743 0.17583483 1.19839 -515.31958 0 1222800 -515.31958 -515.31958 0.1129557 0.49212977 -0.17381766 0.020554993 -515.31958 0 1222900 -515.31958 -515.31958 0.028141308 0.096314219 0.061173954 -0.07306425 -515.31958 0 1223000 -515.31958 -515.31958 0.00019936895 0.00069249294 -0.00050274526 0.00040835916 -515.31958 0 1223028 -515.31958 -515.31958 0.0011688865 0.0030096677 -0.0014491178 0.0019461095 -515.31958 0 Loop time of 0.815967 on 1 procs for 650 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.309367351 -515.319576832 -515.319576832 Force two-norm initial, final = 1.54212 3.08391e-06 Force max component initial, final = 1.4576 2.38434e-06 Final line search alpha, max atom move = 1 2.38434e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67187 | 0.67187 | 0.67187 | 0.0 | 82.34 Neigh | 0.042515 | 0.042515 | 0.042515 | 0.0 | 5.21 Comm | 0.023118 | 0.023118 | 0.023118 | 0.0 | 2.83 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.09 Other | | 0.07762 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 87 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 : 1223028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223028 -515.21051 -515.21051 494.98564 -156.99637 -2.465906 1644.4192 -515.21051 0 1223100 -515.21849 -515.21849 4.4714216 -19.999319 -3.3046198 36.718204 -515.21849 0 1223200 -515.2186 -515.2186 -2.7823211 -3.0757716 1.1157214 -6.3869132 -515.2186 0 1223300 -515.2186 -515.2186 -1.2533558 -2.012387 -1.6791223 -0.06855808 -515.2186 0 1223400 -515.2186 -515.2186 -1.4009536 -4.9232936 1.4614876 -0.7410549 -515.2186 0 1223500 -515.2186 -515.2186 -0.43484636 -0.0235341 -1.1112021 -0.16980285 -515.2186 0 1223600 -515.2186 -515.2186 -0.46981976 -1.0355796 0.075516826 -0.44939651 -515.2186 0 1223700 -515.2186 -515.2186 -0.20228965 0.078895968 -0.36215109 -0.32361384 -515.2186 0 1223800 -515.2186 -515.2186 0.049444122 0.087887589 0.0055054642 0.054939313 -515.2186 0 1223900 -515.2186 -515.2186 0.0134868 -0.023852716 0.0673382 -0.0030250843 -515.2186 0 1224000 -515.2186 -515.2186 0.0042326264 0.0078501266 0.0049057708 -5.8018107e-05 -515.2186 0 1224100 -515.2186 -515.2186 1.6897616e-05 0.00014026244 -0.00011722288 2.7653298e-05 -515.2186 0 1224143 -515.2186 -515.2186 4.8901326e-05 3.2274539e-05 3.4638979e-05 7.979046e-05 -515.2186 0 Loop time of 1.20371 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 = -515.210506001 -515.218600358 -515.218600358 Force two-norm initial, final = 1.38043 7.36654e-08 Force max component initial, final = 1.3026 6.31984e-08 Final line search alpha, max atom move = 1 6.31984e-08 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0303 | 1.0303 | 1.0303 | 0.0 | 85.59 Neigh | 0.033834 | 0.033834 | 0.033834 | 0.0 | 2.81 Comm | 0.033813 | 0.033813 | 0.033813 | 0.0 | 2.81 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.10 Other | | 0.1043 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1224143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224143 -515.12368 -515.12368 446.50137 -134.49251 12.745496 1461.2511 -515.12368 0 1224200 -515.12992 -515.12992 4.5438895 9.9249365 3.8928226 -0.18609044 -515.12992 0 1224300 -515.13004 -515.13004 -1.4951191 -1.998247 -1.1310019 -1.3561084 -515.13004 0 1224400 -515.13004 -515.13004 0.65184703 0.75618597 0.40658261 0.79277252 -515.13004 0 1224500 -515.13004 -515.13004 -0.043879342 0.079081347 -0.098835059 -0.11188431 -515.13004 0 1224600 -515.13004 -515.13004 0.13302457 0.16460618 0.15670867 0.077758864 -515.13004 0 1224700 -515.13004 -515.13004 0.12855643 0.10158046 0.12258869 0.16150015 -515.13004 0 1224800 -515.13004 -515.13004 0.049748139 0.079863681 0.11404825 -0.044667517 -515.13004 0 1224900 -515.13004 -515.13004 -0.012919236 -0.022357369 -0.041696596 0.025296258 -515.13004 0 1224958 -515.13004 -515.13004 -0.0016803976 -0.0087786084 0.015569521 -0.011832106 -515.13004 0 Loop time of 1.01748 on 1 procs for 815 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.123676645 -515.130040653 -515.130040653 Force two-norm initial, final = 1.22539 1.72461e-05 Force max component initial, final = 1.15795 1.2342e-05 Final line search alpha, max atom move = 1 1.2342e-05 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88111 | 0.88111 | 0.88111 | 0.0 | 86.60 Neigh | 0.031678 | 0.031678 | 0.031678 | 0.0 | 3.11 Comm | 0.025363 | 0.025363 | 0.025363 | 0.0 | 2.49 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.09 Other | | 0.07822 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1224958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224958 -515.05055 -515.05055 392.5655 -95.774162 23.163122 1250.3075 -515.05055 0 1225000 -515.05506 -515.05506 -10.459819 8.88469 13.53798 -53.802125 -515.05506 0 1225100 -515.05522 -515.05522 -2.7914836 -0.45784038 -5.4765723 -2.4400381 -515.05522 0 1225200 -515.05522 -515.05522 0.90548225 1.3340098 -0.018117379 1.4005544 -515.05522 0 1225300 -515.05522 -515.05522 0.55950375 0.98745856 0.96745416 -0.27640146 -515.05522 0 1225400 -515.05522 -515.05522 -0.021707075 -0.0094967397 -0.043651785 -0.011972699 -515.05522 0 1225500 -515.05522 -515.05522 -0.00082754291 0.00049307481 -0.0019069963 -0.0010687073 -515.05522 0 1225584 -515.05522 -515.05522 -0.00011327996 -0.00014248801 -9.0255833e-05 -0.00010709603 -515.05522 0 Loop time of 0.87943 on 1 procs for 626 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.050550676 -515.055221583 -515.055221583 Force two-norm initial, final = 1.04679 1.92353e-07 Force max component initial, final = 0.99114 1.12995e-07 Final line search alpha, max atom move = 1 1.12995e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72472 | 0.72472 | 0.72472 | 0.0 | 82.41 Neigh | 0.030351 | 0.030351 | 0.030351 | 0.0 | 3.45 Comm | 0.035939 | 0.035939 | 0.035939 | 0.0 | 4.09 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.08 Other | | 0.08755 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225584 -514.99165 -514.99165 338.04612 -43.262182 30.440612 1026.9599 -514.99165 0 1225600 -514.99433 -514.99433 -26.731154 -49.662625 -38.621378 8.090541 -514.99433 0 1225700 -514.99482 -514.99482 0.45816167 4.9353372 -0.89849786 -2.6623544 -514.99482 0 1225800 -514.99482 -514.99482 0.43499141 0.53848982 0.098018826 0.66846558 -514.99482 0 1225900 -514.99482 -514.99482 0.54300838 0.75564648 0.17631346 0.69706519 -514.99482 0 1226000 -514.99482 -514.99482 -0.5041352 -0.24780965 -0.78944299 -0.47515296 -514.99482 0 1226100 -514.99482 -514.99482 -0.19991699 0.059020803 -0.26883559 -0.38993619 -514.99482 0 1226200 -514.99482 -514.99482 -0.12263865 -0.2045078 0.042395936 -0.20580408 -514.99482 0 1226300 -514.99482 -514.99482 -0.075945696 -0.23074284 0.031275126 -0.028369374 -514.99482 0 1226400 -514.99482 -514.99482 -0.00053851752 -0.000498454 -0.00052441079 -0.00059268777 -514.99482 0 1226478 -514.99482 -514.99482 -4.6988175e-06 -7.4191463e-06 -5.4761061e-06 -1.2012002e-06 -514.99482 0 Loop time of 1.09725 on 1 procs for 894 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.991646889 -514.994824049 -514.994824049 Force two-norm initial, final = 0.858066 1.56732e-08 Force max component initial, final = 0.814348 5.88497e-09 Final line search alpha, max atom move = 1 5.88497e-09 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9358 | 0.9358 | 0.9358 | 0.0 | 85.29 Neigh | 0.035848 | 0.035848 | 0.035848 | 0.0 | 3.27 Comm | 0.043195 | 0.043195 | 0.043195 | 0.0 | 3.94 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.09 Other | | 0.08127 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1226478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226478 -514.94727 -514.94727 286.94413 22.66611 36.406581 801.7597 -514.94727 0 1226500 -514.94907 -514.94907 -9.6135998 0.039527516 -6.6568847 -22.223442 -514.94907 0 1226600 -514.94923 -514.94923 -1.7912295 -1.451047 -2.1751888 -1.7474527 -514.94923 0 1226700 -514.94924 -514.94924 -0.03346483 -0.2543163 0.026728613 0.1271932 -514.94924 0 1226800 -514.94924 -514.94924 -0.19811075 -0.26257527 -0.14725821 -0.18449876 -514.94924 0 1226900 -514.94924 -514.94924 0.00126229 0.0014860724 0.0010475273 0.0012532702 -514.94924 0 1227000 -514.94924 -514.94924 7.2328632e-07 3.2151228e-06 -8.3544702e-06 7.3092064e-06 -514.94924 0 1227100 -514.94924 -514.94924 2.6916931e-07 1.511977e-07 2.7402683e-07 3.822834e-07 -514.94924 0 1227102 -514.94924 -514.94924 1.2025392e-08 2.8505445e-07 -3.293963e-07 8.0418033e-08 -514.94924 0 Loop time of 0.661124 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.947273637 -514.949235704 -514.949235704 Force two-norm initial, final = 0.669727 3.66396e-10 Force max component initial, final = 0.635947 2.61334e-10 Final line search alpha, max atom move = 1 2.61334e-10 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55615 | 0.55615 | 0.55615 | 0.0 | 84.12 Neigh | 0.029942 | 0.029942 | 0.029942 | 0.0 | 4.53 Comm | 0.01897 | 0.01897 | 0.01897 | 0.0 | 2.87 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.10 Other | | 0.05525 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1227102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227102 -514.91774 -514.91774 242.3181 102.87374 42.17617 581.90438 -514.91774 0 1227200 -514.91878 -514.91878 -4.7950085 -10.832852 -22.408298 18.856125 -514.91878 0 1227300 -514.91879 -514.91879 0.85023001 1.1830027 0.26582284 1.1018645 -514.91879 0 1227400 -514.91879 -514.91879 -0.68593881 -0.33320968 -2.0256462 0.30103945 -514.91879 0 1227500 -514.91879 -514.91879 0.31071257 0.40765937 0.18369 0.34078833 -514.91879 0 1227600 -514.91879 -514.91879 5.2049387e-05 0.0039460354 -0.002133912 -0.0016559753 -514.91879 0 1227700 -514.91879 -514.91879 5.6779863e-05 0.00023017605 0.00012109285 -0.00018092932 -514.91879 0 1227800 -514.91879 -514.91879 7.0244257e-06 8.7665491e-06 7.6533057e-06 4.6534223e-06 -514.91879 0 1227815 -514.91879 -514.91879 1.2007303e-08 -1.0956306e-07 -2.2413204e-08 1.6799817e-07 -514.91879 0 Loop time of 0.865161 on 1 procs for 713 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.917736858 -514.918786667 -514.918786667 Force two-norm initial, final = 0.493183 5.52955e-10 Force max component initial, final = 0.461669 1.3329e-10 Final line search alpha, max atom move = 1 1.3329e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73456 | 0.73456 | 0.73456 | 0.0 | 84.90 Neigh | 0.037339 | 0.037339 | 0.037339 | 0.0 | 4.32 Comm | 0.023266 | 0.023266 | 0.023266 | 0.0 | 2.69 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.09 Other | | 0.06904 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1227815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227815 -514.90223 -514.90223 78.027331 -33.973429 -11.010329 279.06575 -514.90223 0 1227900 -514.90248 -514.90248 0.97570668 -2.35834 1.0378749 4.2475852 -514.90248 0 1228000 -514.90248 -514.90248 0.086936757 0.18905682 -0.019730453 0.091483903 -514.90248 0 1228100 -514.90248 -514.90248 0.027671194 -0.012202894 0.055064734 0.040151742 -514.90248 0 1228200 -514.90248 -514.90248 -8.2613277e-05 0.0011596658 0.00079397811 -0.0022014837 -514.90248 0 1228300 -514.90248 -514.90248 1.199357e-07 1.3996996e-07 1.2448145e-07 9.5355694e-08 -514.90248 0 1228330 -514.90248 -514.90248 4.117982e-07 3.0861178e-07 2.4338051e-07 6.834023e-07 -514.90248 0 Loop time of 0.595117 on 1 procs for 515 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.902230098 -514.902480209 -514.902480209 Force two-norm initial, final = 0.234707 6.84656e-10 Force max component initial, final = 0.221447 5.42293e-10 Final line search alpha, max atom move = 1 5.42293e-10 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51439 | 0.51439 | 0.51439 | 0.0 | 86.44 Neigh | 0.016008 | 0.016008 | 0.016008 | 0.0 | 2.69 Comm | 0.01569 | 0.01569 | 0.01569 | 0.0 | 2.64 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.09 Other | | 0.04835 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1228330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228330 -514.89887 -514.89887 12.556472 -4.6713087 -13.676306 56.017031 -514.89887 0 1228400 -514.89888 -514.89888 0.11945791 0.97567873 -0.2603332 -0.35697179 -514.89888 0 1228500 -514.89888 -514.89888 -0.55473055 -0.94657906 -0.36100735 -0.35660524 -514.89888 0 1228600 -514.89888 -514.89888 -0.091599728 -0.35414001 -0.27419981 0.35354063 -514.89888 0 1228700 -514.89888 -514.89888 -0.024695335 0.14123046 -0.020815106 -0.19450136 -514.89888 0 1228800 -514.89888 -514.89888 -0.00083524162 0.0055297409 0.0091319752 -0.017167441 -514.89888 0 1228900 -514.89888 -514.89888 -3.0825274e-05 -3.7336985e-07 0.00013314164 -0.00022524409 -514.89888 0 1228961 -514.89888 -514.89888 8.5241886e-06 2.0064913e-05 1.1985156e-05 -6.4775036e-06 -514.89888 0 Loop time of 0.721766 on 1 procs for 631 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.898865698 -514.898876257 -514.898876257 Force two-norm initial, final = 0.0482631 2.06829e-08 Force max component initial, final = 0.0444545 1.59235e-08 Final line search alpha, max atom move = 1 1.59235e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63635 | 0.63635 | 0.63635 | 0.0 | 88.17 Neigh | 0.0056083 | 0.0056083 | 0.0056083 | 0.0 | 0.78 Comm | 0.018496 | 0.018496 | 0.018496 | 0.0 | 2.56 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.10 Other | | 0.06051 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1228961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228961 -514.90791 -514.90791 -34.896128 45.242308 -0.31054062 -149.62015 -514.90791 0 1229000 -514.90798 -514.90798 8.9306038 24.683376 -21.198272 23.306707 -514.90798 0 1229100 -514.90798 -514.90798 0.22460098 0.13641134 0.24777045 0.28962115 -514.90798 0 1229200 -514.90798 -514.90798 0.028023955 -0.0034955865 0.024209184 0.063358269 -514.90798 0 1229219 -514.90798 -514.90798 -0.022193222 -0.015490422 -0.015912919 -0.035176324 -514.90798 0 Loop time of 0.291126 on 1 procs for 258 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 = -514.907911108 -514.907984734 -514.907984734 Force two-norm initial, final = 0.129885 4.06562e-05 Force max component initial, final = 0.118739 2.79163e-05 Final line search alpha, max atom move = 1 2.79163e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24426 | 0.24426 | 0.24426 | 0.0 | 83.90 Neigh | 0.012736 | 0.012736 | 0.012736 | 0.0 | 4.37 Comm | 0.0084577 | 0.0084577 | 0.0084577 | 0.0 | 2.91 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.10 Other | | 0.02533 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1229219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229219 -514.92961 -514.92961 -156.50356 -22.502762 -41.82391 -405.18399 -514.92961 0 1229300 -514.93015 -514.93015 3.5530404 13.091131 9.3895389 -11.821548 -514.93015 0 1229400 -514.93015 -514.93015 0.36226318 0.40553779 0.30582484 0.37542692 -514.93015 0 1229500 -514.93015 -514.93015 -0.035859935 -0.087799839 -0.10120236 0.081422397 -514.93015 0 1229600 -514.93015 -514.93015 -0.14334018 -0.20241009 -0.08038482 -0.14722563 -514.93015 0 1229700 -514.93015 -514.93015 -0.00023934015 -0.00016087005 -2.4980141e-05 -0.00053217024 -514.93015 0 1229760 -514.93015 -514.93015 -5.9171154e-05 7.9626229e-05 0.00028476661 -0.00054190631 -514.93015 0 Loop time of 0.727436 on 1 procs for 541 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.929609961 -514.930151651 -514.930151651 Force two-norm initial, final = 0.340008 5.44171e-07 Force max component initial, final = 0.321542 4.30036e-07 Final line search alpha, max atom move = 1 4.30036e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64241 | 0.64241 | 0.64241 | 0.0 | 88.31 Neigh | 0.015578 | 0.015578 | 0.015578 | 0.0 | 2.14 Comm | 0.016674 | 0.016674 | 0.016674 | 0.0 | 2.29 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.08 Other | | 0.05208 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229760 -514.96598 -514.96598 -250.95263 -54.460255 -59.644892 -638.75273 -514.96598 0 1229800 -514.96728 -514.96728 6.8624221 -13.335095 -7.6065455 41.528907 -514.96728 0 1229900 -514.96734 -514.96734 4.4337728 -3.5906948 2.8716047 14.020408 -514.96734 0 1230000 -514.96735 -514.96735 1.8814862 -0.032679874 2.0615167 3.6156219 -514.96735 0 1230100 -514.96735 -514.96735 0.67754372 1.2516432 0.18901346 0.59197453 -514.96735 0 1230200 -514.96735 -514.96735 1.0312266 1.039649 1.0449954 1.0090354 -514.96735 0 1230300 -514.96735 -514.96735 0.48436702 0.59027591 0.51193321 0.35089194 -514.96735 0 1230400 -514.96735 -514.96735 0.23610169 0.28856886 0.41131109 0.0084251155 -514.96735 0 1230500 -514.96735 -514.96735 -0.058517407 -0.11731436 0.0078923946 -0.066130256 -514.96735 0 1230600 -514.96735 -514.96735 -0.026735175 -0.0086734695 -0.036725084 -0.034806971 -514.96735 0 1230700 -514.96735 -514.96735 -1.4287359e-05 -4.5441078e-05 1.2676892e-05 -1.009789e-05 -514.96735 0 1230713 -514.96735 -514.96735 5.5885305e-05 0.00015158042 -7.1496935e-05 8.7572428e-05 -514.96735 0 Loop time of 1.82718 on 1 procs for 953 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.965981479 -514.967347755 -514.967347755 Force two-norm initial, final = 0.536779 1.88146e-07 Force max component initial, final = 0.506828 1.20249e-07 Final line search alpha, max atom move = 1 1.20249e-07 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5138 | 1.5138 | 1.5138 | 0.0 | 82.85 Neigh | 0.071523 | 0.071523 | 0.071523 | 0.0 | 3.91 Comm | 0.059227 | 0.059227 | 0.059227 | 0.0 | 3.24 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.06 Other | | 0.1813 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230713 -515.0173 -515.0173 -287.96489 16.311117 -53.609034 -826.59676 -515.0173 0 1230800 -515.01961 -515.01961 -101.16909 -142.7812 -77.800851 -82.925209 -515.01961 0 1230900 -515.01963 -515.01963 -0.43027939 -0.77319777 -0.14395287 -0.37368752 -515.01963 0 1231000 -515.01963 -515.01963 -0.27189489 -0.57355638 -0.37355238 0.1314241 -515.01963 0 1231013 -515.01963 -515.01963 0.03630526 0.061733974 0.062147861 -0.014966055 -515.01963 0 Loop time of 0.383155 on 1 procs for 300 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 = -515.017301025 -515.019634167 -515.019634167 Force two-norm initial, final = 0.691648 9.88647e-05 Force max component initial, final = 0.655736 4.929e-05 Final line search alpha, max atom move = 1 4.929e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30593 | 0.30593 | 0.30593 | 0.0 | 79.84 Neigh | 0.031035 | 0.031035 | 0.031035 | 0.0 | 8.10 Comm | 0.012078 | 0.012078 | 0.012078 | 0.0 | 3.15 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.10 Other | | 0.03366 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231013 -515.08315 -515.08315 -327.39847 73.292567 -47.090117 -1008.3979 -515.08315 0 1231100 -515.08663 -515.08663 -9.0714613 -22.932056 -33.188066 28.905739 -515.08663 0 1231200 -515.08669 -515.08669 0.093354389 0.33467147 -0.0043003339 -0.050307975 -515.08669 0 1231300 -515.08669 -515.08669 0.30771243 0.60594763 0.43371903 -0.11652935 -515.08669 0 1231400 -515.08669 -515.08669 -0.028646936 -0.1811583 0.03132106 0.063896433 -515.08669 0 1231500 -515.08669 -515.08669 -0.036467755 -0.034557311 -0.038986699 -0.035859256 -515.08669 0 1231600 -515.08669 -515.08669 0.0076286957 0.007365351 0.0093876814 0.0061330548 -515.08669 0 1231655 -515.08669 -515.08669 -0.0011618465 -0.0011388666 -0.0013919373 -0.00095473554 -515.08669 0 Loop time of 0.97787 on 1 procs for 642 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.083151027 -515.086694916 -515.086694916 Force two-norm initial, final = 0.845461 1.93171e-06 Force max component initial, final = 0.799755 1.10364e-06 Final line search alpha, max atom move = 1 1.10364e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78569 | 0.78569 | 0.78569 | 0.0 | 80.35 Neigh | 0.079216 | 0.079216 | 0.079216 | 0.0 | 8.10 Comm | 0.024823 | 0.024823 | 0.024823 | 0.0 | 2.54 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.08 Other | | 0.08719 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1231655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231655 -515.1631 -515.1631 -366.61884 117.37741 -39.027626 -1178.2063 -515.1631 0 1231700 -515.16772 -515.16772 -155.30281 -0.42061519 -196.45958 -269.02823 -515.16772 0 1231800 -515.16804 -515.16804 1.4586683 -15.28769 4.201458 15.462237 -515.16804 0 1231900 -515.16805 -515.16805 -1.535849 -1.0267613 -0.15225997 -3.4285257 -515.16805 0 1232000 -515.16805 -515.16805 0.26079271 -0.49632905 0.92085002 0.35785715 -515.16805 0 1232100 -515.16805 -515.16805 -0.3349856 0.44033971 -0.64904266 -0.79625386 -515.16805 0 1232200 -515.16805 -515.16805 -0.049211568 0.026399334 -0.16996546 -0.004068581 -515.16805 0 1232254 -515.16805 -515.16805 -0.025576299 -0.022462219 -0.077834564 0.023567887 -515.16805 0 Loop time of 0.782676 on 1 procs for 599 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.163104629 -515.168053636 -515.168053636 Force two-norm initial, final = 0.990191 8.43784e-05 Force max component initial, final = 0.934155 6.16932e-05 Final line search alpha, max atom move = 1 6.16932e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63565 | 0.63565 | 0.63565 | 0.0 | 81.21 Neigh | 0.056677 | 0.056677 | 0.056677 | 0.0 | 7.24 Comm | 0.023482 | 0.023482 | 0.023482 | 0.0 | 3.00 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.10 Other | | 0.06599 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1232254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232254 -515.25621 -515.25621 -438.74364 128.21653 -28.106615 -1416.3408 -515.25621 0 1232300 -515.26244 -515.26244 56.844141 158.45728 -2.6915565 14.766703 -515.26244 0 1232400 -515.26279 -515.26279 1.5855334 1.4642109 1.695974 1.5964152 -515.26279 0 1232500 -515.26279 -515.26279 -2.5756105 -1.520581 -0.53464863 -5.6716017 -515.26279 0 1232600 -515.26279 -515.26279 -0.40316052 -0.98187466 -0.28258653 0.054979631 -515.26279 0 1232700 -515.26279 -515.26279 -0.031419613 -0.027474545 -0.038930271 -0.027854024 -515.26279 0 1232743 -515.26279 -515.26279 0.024703716 -0.030643592 0.075784517 0.028970223 -515.26279 0 Loop time of 0.598254 on 1 procs for 489 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 = -515.256206579 -515.262791838 -515.262791838 Force two-norm initial, final = 1.18444 7.18752e-05 Force max component initial, final = 1.12259 6.00466e-05 Final line search alpha, max atom move = 1 6.00466e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48262 | 0.48262 | 0.48262 | 0.0 | 80.67 Neigh | 0.043609 | 0.043609 | 0.043609 | 0.0 | 7.29 Comm | 0.018678 | 0.018678 | 0.018678 | 0.0 | 3.12 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.10 Other | | 0.05266 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1232743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232743 -515.36071 -515.36071 -505.32312 119.94786 -12.295368 -1623.6218 -515.36071 0 1232800 -515.36891 -515.36891 -364.61404 -487.01376 -203.08289 -403.74547 -515.36891 0 1232900 -515.36914 -515.36914 1.8284434 1.5452878 1.5377189 2.4023237 -515.36914 0 1233000 -515.36914 -515.36914 0.3982952 1.0052196 -0.65036375 0.84002978 -515.36914 0 1233100 -515.36914 -515.36914 0.00067468766 -0.07014466 0.016645118 0.055523605 -515.36914 0 1233200 -515.36914 -515.36914 4.1430474e-06 -5.0909798e-06 1.1261147e-05 6.2589752e-06 -515.36914 0 1233300 -515.36914 -515.36914 9.4835187e-09 1.7307516e-08 1.263178e-08 -1.4887403e-09 -515.36914 0 1233327 -515.36914 -515.36914 -5.4223072e-08 -7.7460948e-08 -3.2386211e-08 -5.2822056e-08 -515.36914 0 Loop time of 0.767771 on 1 procs for 584 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.360711237 -515.369141412 -515.369141412 Force two-norm initial, final = 1.35239 8.13113e-11 Force max component initial, final = 1.28641 6.13399e-11 Final line search alpha, max atom move = 1 6.13399e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61772 | 0.61772 | 0.61772 | 0.0 | 80.46 Neigh | 0.049556 | 0.049556 | 0.049556 | 0.0 | 6.45 Comm | 0.021862 | 0.021862 | 0.021862 | 0.0 | 2.85 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.10 Other | | 0.07776 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233327 -515.47651 -515.47651 -717.49945 -58.670614 -92.168357 -2001.6594 -515.47651 0 1233400 -515.48851 -515.48851 19.333648 65.514029 -10.838884 3.3257978 -515.48851 0 1233500 -515.48874 -515.48874 -7.3421073 -6.1533085 -5.414837 -10.458176 -515.48874 0 1233600 -515.48874 -515.48874 -1.5596346 -5.3036417 0.60999009 0.01474792 -515.48874 0 1233700 -515.48875 -515.48875 -0.0078930553 -0.15726964 -0.21435049 0.34794097 -515.48875 0 1233800 -515.48875 -515.48875 -0.027099269 -0.011044276 -0.034515312 -0.03573822 -515.48875 0 1233900 -515.48875 -515.48875 -0.0044271704 -0.0022255581 -0.0066286964 -0.0044272567 -515.48875 0 1234000 -515.48875 -515.48875 -0.00021446293 -0.00038423442 -6.6922718e-05 -0.00019223166 -515.48875 0 1234100 -515.48875 -515.48875 7.7890346e-08 1.1132563e-07 5.1272089e-08 7.1073321e-08 -515.48875 0 1234129 -515.48875 -515.48875 7.8041519e-09 4.625799e-08 2.3587356e-08 -4.643289e-08 -515.48875 0 Loop time of 0.993459 on 1 procs for 802 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.476514629 -515.488746002 -515.488746002 Force two-norm initial, final = 1.6544 6.13269e-11 Force max component initial, final = 1.58529 3.67773e-11 Final line search alpha, max atom move = 1 3.67773e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82814 | 0.82814 | 0.82814 | 0.0 | 83.36 Neigh | 0.048525 | 0.048525 | 0.048525 | 0.0 | 4.88 Comm | 0.029078 | 0.029078 | 0.029078 | 0.0 | 2.93 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.10 Other | | 0.08655 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234129 -515.607 -515.607 -695.75224 -38.2808 -40.120338 -2008.8556 -515.607 0 1234200 -515.6191 -515.6191 12.932058 77.799436 45.759363 -84.762625 -515.6191 0 1234300 -515.61946 -515.61946 1.3581667 1.815068 -7.8500642 10.109496 -515.61946 0 1234400 -515.61947 -515.61947 -0.48266216 -1.7122237 1.0630361 -0.79879891 -515.61947 0 1234500 -515.61947 -515.61947 0.033308217 0.033416979 0.033555332 0.032952339 -515.61947 0 1234600 -515.61947 -515.61947 0.00041304695 3.5879503e-05 0.00053599826 0.00066726308 -515.61947 0 1234647 -515.61947 -515.61947 -3.1138807e-05 0.00013909529 6.2350967e-05 -0.00029486268 -515.61947 0 Loop time of 0.653038 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.606995899 -515.619465737 -515.619465737 Force two-norm initial, final = 1.66191 2.66192e-07 Force max component initial, final = 1.59007 2.33423e-07 Final line search alpha, max atom move = 1 2.33423e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51182 | 0.51182 | 0.51182 | 0.0 | 78.37 Neigh | 0.063986 | 0.063986 | 0.063986 | 0.0 | 9.80 Comm | 0.020968 | 0.020968 | 0.020968 | 0.0 | 3.21 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.10 Other | | 0.05551 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234647 -515.74016 -515.74016 -648.73536 -55.543382 23.174766 -1913.8375 -515.74016 0 1234700 -515.75134 -515.75134 92.672656 159.60873 97.632543 20.776692 -515.75134 0 1234800 -515.75162 -515.75162 0.26450505 3.4495276 1.2336649 -3.8896773 -515.75162 0 1234900 -515.75163 -515.75163 -0.53654845 -1.0069161 -0.75673365 0.15400445 -515.75163 0 1234964 -515.75163 -515.75163 -0.00056590827 -0.011852724 -0.022830185 0.032985184 -515.75163 0 Loop time of 0.392433 on 1 procs for 317 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.740155327 -515.751629391 -515.751629391 Force two-norm initial, final = 1.58644 6.78159e-05 Force max component initial, final = 1.51406 2.60991e-05 Final line search alpha, max atom move = 1 2.60991e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30501 | 0.30501 | 0.30501 | 0.0 | 77.72 Neigh | 0.041519 | 0.041519 | 0.041519 | 0.0 | 10.58 Comm | 0.012811 | 0.012811 | 0.012811 | 0.0 | 3.26 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.02 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.09 Other | | 0.03268 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1234964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234964 -515.86444 -515.86444 -614.59226 -173.65165 54.097673 -1724.2228 -515.86444 0 1235000 -515.87333 -515.87333 12.785922 19.547665 13.215118 5.5949825 -515.87333 0 1235100 -515.87386 -515.87386 -2.2197044 -7.2715646 0.3229965 0.28945479 -515.87386 0 1235200 -515.87386 -515.87386 -1.0772125 -4.7809709 1.9319357 -0.38260248 -515.87386 0 1235300 -515.87386 -515.87386 -0.70555463 -3.305208 0.29508331 0.89346083 -515.87386 0 1235400 -515.87386 -515.87386 -0.027244802 0.022466027 -0.0066158363 -0.097584597 -515.87386 0 1235425 -515.87386 -515.87386 0.01329056 0.0084565046 -0.0090398131 0.040454989 -515.87386 0 Loop time of 0.830705 on 1 procs for 461 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.864441985 -515.873864822 -515.873864822 Force two-norm initial, final = 1.43816 5.72048e-05 Force max component initial, final = 1.36341 3.19938e-05 Final line search alpha, max atom move = 1 3.19938e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.699 | 0.699 | 0.699 | 0.0 | 84.15 Neigh | 0.052957 | 0.052957 | 0.052957 | 0.0 | 6.37 Comm | 0.017576 | 0.017576 | 0.017576 | 0.0 | 2.12 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.07 Other | | 0.06051 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1235425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235425 -515.96833 -515.96833 -501.56727 -260.52954 134.99342 -1379.1657 -515.96833 0 1235500 -515.97425 -515.97425 62.256456 30.672641 94.094608 62.002119 -515.97425 0 1235600 -515.97435 -515.97435 -6.4936462 -11.305594 -0.74480852 -7.430536 -515.97435 0 1235700 -515.97435 -515.97435 -0.10412474 0.48390553 -0.73152469 -0.064755047 -515.97435 0 1235800 -515.97435 -515.97435 -4.729297e-06 0.017396423 -0.0053622119 -0.012048399 -515.97435 0 1235900 -515.97435 -515.97435 -2.1943007e-05 0.00028557014 -0.00035327672 1.8775561e-06 -515.97435 0 1236000 -515.97435 -515.97435 -2.2003924e-08 4.2512633e-08 5.7524894e-08 -1.660493e-07 -515.97435 0 1236058 -515.97435 -515.97435 -1.5230236e-08 -2.1899951e-08 -1.4013356e-08 -9.7774022e-09 -515.97435 0 Loop time of 0.704207 on 1 procs for 633 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.968332469 -515.974350396 -515.974350396 Force two-norm initial, final = 1.16927 3.17716e-11 Force max component initial, final = 1.0901 1.73037e-11 Final line search alpha, max atom move = 1 1.73037e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57375 | 0.57375 | 0.57375 | 0.0 | 81.47 Neigh | 0.057306 | 0.057306 | 0.057306 | 0.0 | 8.14 Comm | 0.020012 | 0.020012 | 0.020012 | 0.0 | 2.84 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.09 Other | | 0.05237 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236058 -516.03855 -516.03855 -335.5815 -338.0862 237.5019 -906.1602 -516.03855 0 1236100 -516.041 -516.041 96.696875 -40.390469 210.0727 120.40839 -516.041 0 1236200 -516.04113 -516.04113 -1.1084962 -1.6959031 0.76186423 -2.3914497 -516.04113 0 1236300 -516.04113 -516.04113 -0.087446509 -0.43138644 0.1109898 0.058057116 -516.04113 0 1236400 -516.04113 -516.04113 -0.063661623 -0.04097041 -0.18404788 0.034033422 -516.04113 0 1236500 -516.04113 -516.04113 -0.073420481 -0.044103866 -0.09476288 -0.081394697 -516.04113 0 1236589 -516.04113 -516.04113 0.010128983 0.013599532 0.006644138 0.010143278 -516.04113 0 Loop time of 0.533877 on 1 procs for 531 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.038548228 -516.041127955 -516.041127955 Force two-norm initial, final = 0.821176 1.5439e-05 Force max component initial, final = 0.716002 1.07441e-05 Final line search alpha, max atom move = 1 1.07441e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44653 | 0.44653 | 0.44653 | 0.0 | 83.64 Neigh | 0.025582 | 0.025582 | 0.025582 | 0.0 | 4.79 Comm | 0.015747 | 0.015747 | 0.015747 | 0.0 | 2.95 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.10 Other | | 0.04539 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1236589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236589 -516.06758 -516.06758 -151.05115 -410.30841 329.10039 -371.94543 -516.06758 0 1236600 -516.06794 -516.06794 -38.585314 -4.4162536 -45.856077 -65.483613 -516.06794 0 1236700 -516.06804 -516.06804 -1.3777095 1.2142263 -11.858202 6.5108468 -516.06804 0 1236800 -516.06804 -516.06804 0.94528088 1.1063456 0.7621252 0.96737186 -516.06804 0 1236900 -516.06804 -516.06804 0.0090532512 -0.014667503 0.019600857 0.022226399 -516.06804 0 1236983 -516.06804 -516.06804 -3.8410931e-06 -0.00018857627 0.00020633853 -2.9285541e-05 -516.06804 0 Loop time of 0.405157 on 1 procs for 394 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.067577066 -516.068041463 -516.068041463 Force two-norm initial, final = 0.517824 4.98886e-07 Force max component initial, final = 0.324138 1.6296e-07 Final line search alpha, max atom move = 1 1.6296e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34167 | 0.34167 | 0.34167 | 0.0 | 84.33 Neigh | 0.019328 | 0.019328 | 0.019328 | 0.0 | 4.77 Comm | 0.011397 | 0.011397 | 0.011397 | 0.0 | 2.81 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.09 Other | | 0.03229 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 1236983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236983 -516.05664 -516.05664 27.764879 -453.56049 395.22773 141.6274 -516.05664 0 1237000 -516.05677 -516.05677 -2.4727925 0.84860046 -4.7748919 -3.4920862 -516.05677 0 1237100 -516.05678 -516.05678 -0.54558526 0.11429967 -1.7177351 -0.033320354 -516.05678 0 1237200 -516.05678 -516.05678 -0.31323275 0.080112957 -0.44939323 -0.57041799 -516.05678 0 1237300 -516.05678 -516.05678 -0.30203267 -0.34758765 -0.86486418 0.3063538 -516.05678 0 1237400 -516.05678 -516.05678 -0.024185703 0.097105664 -0.14539418 -0.024268591 -516.05678 0 1237473 -516.05678 -516.05678 0.070377266 -0.0086795658 0.057742823 0.16206854 -516.05678 0 Loop time of 0.492488 on 1 procs for 490 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.056641383 -516.056780566 -516.056780566 Force two-norm initial, final = 0.489839 0.000140551 Force max component initial, final = 0.358275 0.000128016 Final line search alpha, max atom move = 1 0.000128016 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42923 | 0.42923 | 0.42923 | 0.0 | 87.16 Neigh | 0.0089312 | 0.0089312 | 0.0089312 | 0.0 | 1.81 Comm | 0.013406 | 0.013406 | 0.013406 | 0.0 | 2.72 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.10 Other | | 0.04034 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1237473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237473 -516.01463 -516.01463 177.40236 -453.25234 426.88998 558.56945 -516.01463 0 1237500 -516.01558 -516.01558 -9.9591427 -7.0479862 -5.1416499 -17.687792 -516.01558 0 1237600 -516.01564 -516.01564 -0.24093898 -0.058297609 -0.99991246 0.33539312 -516.01564 0 1237700 -516.01564 -516.01564 -0.051353333 0.058259857 -0.20171249 -0.010607368 -516.01564 0 1237800 -516.01564 -516.01564 -0.18620709 -0.11764857 -0.28109501 -0.15987769 -516.01564 0 1237900 -516.01564 -516.01564 1.1235164e-05 5.0941603e-05 -9.3788462e-05 7.6552351e-05 -516.01564 0 1237901 -516.01564 -516.01564 3.8228641e-05 3.8420581e-05 2.9967496e-05 4.6297845e-05 -516.01564 0 Loop time of 0.428662 on 1 procs for 428 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 = -516.014626452 -516.015644643 -516.015644643 Force two-norm initial, final = 0.677473 1.68285e-07 Force max component initial, final = 0.441231 3.65694e-08 Final line search alpha, max atom move = 1 3.65694e-08 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35109 | 0.35109 | 0.35109 | 0.0 | 81.90 Neigh | 0.029908 | 0.029908 | 0.029908 | 0.0 | 6.98 Comm | 0.012908 | 0.012908 | 0.012908 | 0.0 | 3.01 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.09 Other | | 0.03427 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1237901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237901 -516.06831 -516.06831 -252.15988 -45.670266 6.3681094 -717.17748 -516.06831 0 1238000 -516.06991 -516.06991 -18.630298 -43.174325 1.2509175 -13.967487 -516.06991 0 1238100 -516.06992 -516.06992 0.20432458 0.55541324 0.069488779 -0.011928289 -516.06992 0 1238200 -516.06992 -516.06992 -0.015918336 0.0012330433 -0.050016292 0.0010282418 -516.06992 0 1238300 -516.06992 -516.06992 -0.085276985 -0.086133411 -0.088539644 -0.081157901 -516.06992 0 1238400 -516.06992 -516.06992 2.3775553e-05 0.00057650495 0.00024281949 -0.00074799778 -516.06992 0 1238490 -516.06992 -516.06992 -1.8644419e-05 1.2741307e-05 1.0745852e-05 -7.9420415e-05 -516.06992 0 Loop time of 0.571545 on 1 procs for 589 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 = -516.068310654 -516.069924336 -516.069924336 Force two-norm initial, final = 0.598217 8.09912e-08 Force max component initial, final = 0.566579 6.2748e-08 Final line search alpha, max atom move = 1 6.2748e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47979 | 0.47979 | 0.47979 | 0.0 | 83.95 Neigh | 0.027259 | 0.027259 | 0.027259 | 0.0 | 4.77 Comm | 0.017258 | 0.017258 | 0.017258 | 0.0 | 3.02 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.10 Other | | 0.04659 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1238490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238490 -516.01488 -516.01488 255.51907 -438.52918 468.07755 737.00885 -516.01488 0 1238500 -516.01622 -516.01622 -58.652043 59.645807 105.7925 -341.39444 -516.01622 0 1238600 -516.01655 -516.01655 -4.8161408 -7.6116217 -17.924208 11.087407 -516.01655 0 1238700 -516.01656 -516.01656 -0.82615587 -0.66566243 1.1240051 -2.9368102 -516.01656 0 1238800 -516.01656 -516.01656 -0.79821645 0.62652535 -0.26344675 -2.757728 -516.01656 0 1238900 -516.01656 -516.01656 -0.0013959214 -1.0380358 0.25140708 0.78244097 -516.01656 0 1239000 -516.01656 -516.01656 0.028357359 0.050628413 -0.24594777 0.28039143 -516.01656 0 1239100 -516.01656 -516.01656 0.026802172 0.014415115 0.010281834 0.055709566 -516.01656 0 1239200 -516.01656 -516.01656 0.0050404942 0.0050359242 0.0048924184 0.00519314 -516.01656 0 1239300 -516.01656 -516.01656 1.778533e-05 8.7022472e-06 2.3319661e-05 2.1334082e-05 -516.01656 0 1239400 -516.01656 -516.01656 1.9048734e-09 1.8839445e-08 -4.2626219e-09 -8.8622025e-09 -516.01656 0 1239432 -516.01656 -516.01656 2.1291396e-09 -4.0506552e-09 -5.3209516e-08 6.364759e-08 -516.01656 0 Loop time of 0.955794 on 1 procs for 942 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 = -516.014882328 -516.016557172 -516.016557172 Force two-norm initial, final = 0.796074 6.61412e-11 Force max component initial, final = 0.582157 5.02708e-11 Final line search alpha, max atom move = 1 5.02708e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79407 | 0.79407 | 0.79407 | 0.0 | 83.08 Neigh | 0.043386 | 0.043386 | 0.043386 | 0.0 | 4.54 Comm | 0.042357 | 0.042357 | 0.042357 | 0.0 | 4.43 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.09 Other | | 0.07488 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1239432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239432 -515.95142 -515.95142 327.12156 -351.96706 435.36865 897.96308 -515.95142 0 1239500 -515.95374 -515.95374 -9.0182269 -8.5998874 0.76551287 -19.220306 -515.95374 0 1239600 -515.95378 -515.95378 0.34513768 1.8469036 1.1645286 -1.9760191 -515.95378 0 1239700 -515.95379 -515.95379 -0.44485969 -1.0097857 -1.1917579 0.86696454 -515.95379 0 1239800 -515.95379 -515.95379 -0.14061292 -0.0087797739 -0.12042902 -0.29262997 -515.95379 0 1239895 -515.95379 -515.95379 -0.0033388344 -0.0068226775 -0.0026990146 -0.00049481108 -515.95379 0 Loop time of 0.507157 on 1 procs for 463 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.95141775 -515.953785258 -515.953785258 Force two-norm initial, final = 0.868238 6.7335e-06 Force max component initial, final = 0.709398 5.39203e-06 Final line search alpha, max atom move = 1 5.39203e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42095 | 0.42095 | 0.42095 | 0.0 | 83.00 Neigh | 0.033107 | 0.033107 | 0.033107 | 0.0 | 6.53 Comm | 0.014198 | 0.014198 | 0.014198 | 0.0 | 2.80 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.09 Other | | 0.03836 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1239895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239895 -515.88922 -515.88922 361.2199 -231.30014 381.95723 933.00262 -515.88922 0 1239900 -515.89085 -515.89085 -420.20333 -501.62143 -280.93172 -478.05683 -515.89085 0 1240000 -515.89167 -515.89167 3.1411245 4.2908298 -6.0465391 11.179083 -515.89167 0 1240100 -515.89169 -515.89169 -0.91059975 -7.1887403 6.8623403 -2.4053993 -515.89169 0 1240200 -515.8917 -515.8917 -0.8973043 -1.9396754 0.43808708 -1.1903246 -515.8917 0 1240300 -515.8917 -515.8917 -0.051102896 0.21760838 -0.087137656 -0.28377941 -515.8917 0 1240400 -515.8917 -515.8917 -0.051893726 -0.084899167 -0.032453448 -0.038328562 -515.8917 0 1240495 -515.8917 -515.8917 0.024231699 0.013460848 0.016475732 0.042758516 -515.8917 0 Loop time of 0.643772 on 1 procs for 600 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889220379 -515.89169542 -515.89169542 Force two-norm initial, final = 0.851536 4.59389e-05 Force max component initial, final = 0.737222 3.37842e-05 Final line search alpha, max atom move = 1 3.37842e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53574 | 0.53574 | 0.53574 | 0.0 | 83.22 Neigh | 0.039712 | 0.039712 | 0.039712 | 0.0 | 6.17 Comm | 0.018201 | 0.018201 | 0.018201 | 0.0 | 2.83 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.10 Other | | 0.04938 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240495 -515.8359 -515.8359 369.81067 -82.850967 317.87596 874.40703 -515.8359 0 1240500 -515.83727 -515.83727 -376.99185 -411.23306 -328.09831 -391.6442 -515.83727 0 1240600 -515.83801 -515.83801 3.8349031 12.534356 -11.93204 10.902393 -515.83801 0 1240700 -515.83801 -515.83801 -1.0180906 -0.48435042 0.63321952 -3.2031409 -515.83801 0 1240800 -515.83801 -515.83801 0.19460084 0.065249353 0.31647472 0.20207843 -515.83801 0 1240886 -515.83801 -515.83801 1.8168346e-05 -0.0045429145 0.0003947205 0.0042026991 -515.83801 0 Loop time of 0.421062 on 1 procs for 391 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 = -515.835897402 -515.838012394 -515.838012394 Force two-norm initial, final = 0.769821 5.06874e-06 Force max component initial, final = 0.691073 3.5914e-06 Final line search alpha, max atom move = 1 3.5914e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33585 | 0.33585 | 0.33585 | 0.0 | 79.76 Neigh | 0.038394 | 0.038394 | 0.038394 | 0.0 | 9.12 Comm | 0.013049 | 0.013049 | 0.013049 | 0.0 | 3.10 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.11 Other | | 0.03325 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1240886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240886 -515.79604 -515.79604 303.03843 -43.449389 233.54526 719.01942 -515.79604 0 1240900 -515.79718 -515.79718 -52.422883 -14.89571 47.012138 -189.38508 -515.79718 0 1241000 -515.79741 -515.79741 1.2338058 -0.043424669 -0.30534834 4.0501905 -515.79741 0 1241100 -515.79741 -515.79741 -0.48879169 -0.27766156 -0.79591398 -0.39279953 -515.79741 0 1241200 -515.79741 -515.79741 -0.025731871 -0.033963186 -0.026216039 -0.01701639 -515.79741 0 1241259 -515.79741 -515.79741 0.011351874 0.0090890028 0.013843976 0.011122644 -515.79741 0 Loop time of 0.374526 on 1 procs for 373 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 = -515.796042678 -515.797414974 -515.797414974 Force two-norm initial, final = 0.622853 1.84895e-05 Force max component initial, final = 0.568394 1.09458e-05 Final line search alpha, max atom move = 1 1.09458e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30625 | 0.30625 | 0.30625 | 0.0 | 81.77 Neigh | 0.026842 | 0.026842 | 0.026842 | 0.0 | 7.17 Comm | 0.011437 | 0.011437 | 0.011437 | 0.0 | 3.05 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.10 Other | | 0.02954 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 67 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241259 -515.76998 -515.76998 213.56611 -31.620649 150.76487 521.55409 -515.76998 0 1241300 -515.77061 -515.77061 8.5404919 17.229855 6.330562 2.061059 -515.77061 0 1241400 -515.77065 -515.77065 -3.8488492 -11.556297 4.9500304 -4.9402809 -515.77065 0 1241500 -515.77065 -515.77065 1.5056487 1.5911814 0.088183653 2.8375811 -515.77065 0 1241600 -515.77065 -515.77065 -0.042352495 -0.032252993 -0.095575617 0.00077112458 -515.77065 0 1241700 -515.77065 -515.77065 2.106834e-06 -1.0633308e-06 3.8566978e-05 -3.1183145e-05 -515.77065 0 1241800 -515.77065 -515.77065 -1.4504676e-08 -3.5228288e-08 -4.5757696e-09 -3.7099691e-09 -515.77065 0 1241818 -515.77065 -515.77065 -7.726433e-08 -5.3444034e-08 -1.4837141e-07 -2.9977551e-08 -515.77065 0 Loop time of 0.55255 on 1 procs for 559 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 = -515.769982962 -515.770649611 -515.770649611 Force two-norm initial, final = 0.445194 1.81814e-10 Force max component initial, final = 0.412373 1.17328e-10 Final line search alpha, max atom move = 1 1.17328e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46988 | 0.46988 | 0.46988 | 0.0 | 85.04 Neigh | 0.02057 | 0.02057 | 0.02057 | 0.0 | 3.72 Comm | 0.015623 | 0.015623 | 0.015623 | 0.0 | 2.83 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.10 Other | | 0.04582 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1241818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241818 -515.7566 -515.7566 104.54727 -57.858215 71.378251 300.12176 -515.7566 0 1241900 -515.75677 -515.75677 14.58707 8.0258613 3.4662325 32.269116 -515.75677 0 1242000 -515.75677 -515.75677 0.25586048 0.22324101 0.08227015 0.46207028 -515.75677 0 1242100 -515.75677 -515.75677 -0.021553017 0.15327488 0.13306964 -0.35100357 -515.75677 0 1242200 -515.75677 -515.75677 -0.011127483 -0.0071824044 -0.010238323 -0.015961723 -515.75677 0 1242300 -515.75677 -515.75677 8.4961219e-05 0.00010213365 7.1870223e-05 8.0879782e-05 -515.75677 0 1242400 -515.75677 -515.75677 -3.6036337e-08 -1.2874676e-07 8.2981189e-10 1.9807934e-08 -515.75677 0 1242470 -515.75677 -515.75677 1.2226625e-09 4.757453e-09 4.1171122e-09 -5.2065776e-09 -515.75677 0 Loop time of 0.630496 on 1 procs for 652 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 = -515.756595014 -515.756773312 -515.756773312 Force two-norm initial, final = 0.253856 1.455e-11 Force max component initial, final = 0.237327 4.11708e-12 Final line search alpha, max atom move = 1 4.11708e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54503 | 0.54503 | 0.54503 | 0.0 | 86.45 Neigh | 0.015413 | 0.015413 | 0.015413 | 0.0 | 2.44 Comm | 0.017134 | 0.017134 | 0.017134 | 0.0 | 2.72 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.10 Other | | 0.05214 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1242470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242470 -515.75564 -515.75564 47.166827 31.796287 2.0212496 107.68294 -515.75564 0 1242500 -515.75565 -515.75565 -0.92735241 3.8017682 -5.2518089 -1.3320165 -515.75565 0 1242600 -515.75565 -515.75565 -0.018828501 -0.70457461 0.77009588 -0.12200677 -515.75565 0 1242700 -515.75565 -515.75565 -0.17585659 0.39697754 -0.087065802 -0.83748151 -515.75565 0 1242778 -515.75565 -515.75565 -0.10018303 -0.23301344 -0.092237433 0.024701787 -515.75565 0 Loop time of 0.293341 on 1 procs for 308 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.755640136 -515.755653235 -515.755653235 Force two-norm initial, final = 0.089461 0.000212923 Force max component initial, final = 0.0851578 0.000184275 Final line search alpha, max atom move = 1 0.000184275 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25766 | 0.25766 | 0.25766 | 0.0 | 87.84 Neigh | 0.0027628 | 0.0027628 | 0.0027628 | 0.0 | 0.94 Comm | 0.007899 | 0.007899 | 0.007899 | 0.0 | 2.69 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.11 Other | | 0.02463 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242778 -515.76692 -515.76692 -10.35909 111.00099 -65.212627 -76.865636 -515.76692 0 1242800 -515.76702 -515.76702 7.1060965 6.5800696 9.2783639 5.4598561 -515.76702 0 1242900 -515.76702 -515.76702 -1.9126781 0.41648212 -2.1841214 -3.9703951 -515.76702 0 1243000 -515.76702 -515.76702 -1.6297867 -2.2469528 -0.16439317 -2.4780141 -515.76702 0 1243100 -515.76702 -515.76702 -0.13953379 0.056381624 -0.29802315 -0.17695983 -515.76702 0 1243200 -515.76702 -515.76702 0.0013508409 0.00078326368 0.00033513123 0.0029341277 -515.76702 0 1243300 -515.76702 -515.76702 -1.6052604e-06 -1.4132208e-06 -2.6610679e-06 -7.4149245e-07 -515.76702 0 1243353 -515.76702 -515.76702 -9.6050066e-06 -1.6666428e-05 -6.6717591e-06 -5.4768324e-06 -515.76702 0 Loop time of 0.541019 on 1 procs for 575 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.766924257 -515.767024109 -515.767024109 Force two-norm initial, final = 0.131418 1.51923e-08 Force max component initial, final = 0.0877843 1.31798e-08 Final line search alpha, max atom move = 1 1.31798e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4718 | 0.4718 | 0.4718 | 0.0 | 87.21 Neigh | 0.0084848 | 0.0084848 | 0.0084848 | 0.0 | 1.57 Comm | 0.014754 | 0.014754 | 0.014754 | 0.0 | 2.73 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.11 Other | | 0.04529 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1243353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243353 -515.79117 -515.79117 -148.47873 36.4542 -153.17726 -328.71314 -515.79117 0 1243400 -515.79171 -515.79171 -15.850202 -0.09446699 -5.37428 -42.08186 -515.79171 0 1243500 -515.79173 -515.79173 1.4243463 -0.41884201 7.6072163 -2.9153354 -515.79173 0 1243600 -515.79173 -515.79173 1.3288853 1.2041773 2.4734938 0.30898476 -515.79173 0 1243700 -515.79173 -515.79173 0.16064538 0.41692084 -0.48224737 0.54726266 -515.79173 0 1243800 -515.79173 -515.79173 0.034131081 0.036486426 0.035215488 0.030691329 -515.79173 0 1243900 -515.79173 -515.79173 0.0037663617 0.0018106016 0.0085142438 0.00097423978 -515.79173 0 1243927 -515.79173 -515.79173 -0.003276435 -0.0078688267 -0.02246946 0.020508982 -515.79173 0 Loop time of 0.577074 on 1 procs for 574 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.791168061 -515.791733863 -515.791733863 Force two-norm initial, final = 0.311327 2.55626e-05 Force max component initial, final = 0.259957 1.77679e-05 Final line search alpha, max atom move = 1 1.77679e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48521 | 0.48521 | 0.48521 | 0.0 | 84.08 Neigh | 0.027423 | 0.027423 | 0.027423 | 0.0 | 4.75 Comm | 0.016564 | 0.016564 | 0.016564 | 0.0 | 2.87 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.09 Other | | 0.04716 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243927 -515.82868 -515.82868 -216.054 48.457356 -224.42281 -472.19654 -515.82868 0 1244000 -515.82979 -515.82979 16.368908 1.1720647 63.712686 -15.778027 -515.82979 0 1244100 -515.8298 -515.8298 -0.091150763 0.38125183 -0.3851415 -0.26956261 -515.8298 0 1244200 -515.8298 -515.8298 0.078007862 0.032379965 0.20728715 -0.0056435292 -515.8298 0 1244300 -515.8298 -515.8298 0.2136698 0.27804242 0.3537818 0.0091851843 -515.8298 0 1244400 -515.8298 -515.8298 0.00022455534 0.0010709369 0.00037414201 -0.00077141293 -515.8298 0 1244411 -515.8298 -515.8298 -0.0016942258 0.0023318006 -0.00049317906 -0.0069212988 -515.8298 0 Loop time of 0.525674 on 1 procs for 484 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 = -515.828676513 -515.829804212 -515.829804212 Force two-norm initial, final = 0.446057 6.49482e-06 Force max component initial, final = 0.373386 5.47295e-06 Final line search alpha, max atom move = 1 5.47295e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43892 | 0.43892 | 0.43892 | 0.0 | 83.50 Neigh | 0.026027 | 0.026027 | 0.026027 | 0.0 | 4.95 Comm | 0.015486 | 0.015486 | 0.015486 | 0.0 | 2.95 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.10 Other | | 0.04464 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1244411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244411 -515.87789 -515.87789 -223.40507 151.44293 -280.47315 -541.18499 -515.87789 0 1244500 -515.87941 -515.87941 7.7560793 23.435852 1.3822504 -1.5498649 -515.87941 0 1244600 -515.87943 -515.87943 -1.0813433 -1.0604852 -1.272697 -0.91084789 -515.87943 0 1244700 -515.87943 -515.87943 -0.25320576 -0.31612287 -0.015093216 -0.42840119 -515.87943 0 1244800 -515.87943 -515.87943 -0.34633611 -1.3163157 -0.088480411 0.36578782 -515.87943 0 1244900 -515.87943 -515.87943 -0.0024408424 -0.0029681041 -0.0038729016 -0.00048152161 -515.87943 0 1244979 -515.87943 -515.87943 4.1767381e-06 6.4587861e-06 1.3921703e-05 -7.8502744e-06 -515.87943 0 Loop time of 0.590696 on 1 procs for 568 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 = -515.877893001 -515.879426769 -515.879426769 Force two-norm initial, final = 0.531617 7.8371e-08 Force max component initial, final = 0.427867 1.76978e-08 Final line search alpha, max atom move = 1 1.76978e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47799 | 0.47799 | 0.47799 | 0.0 | 80.92 Neigh | 0.047447 | 0.047447 | 0.047447 | 0.0 | 8.03 Comm | 0.017952 | 0.017952 | 0.017952 | 0.0 | 3.04 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.09 Other | | 0.04667 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1244979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244979 -515.93303 -515.93303 -203.38825 279.7092 -328.35467 -561.51927 -515.93303 0 1245000 -515.93447 -515.93447 -44.004021 -93.418297 28.932432 -67.526198 -515.93447 0 1245100 -515.93466 -515.93466 2.31681 2.6866985 1.7794375 2.4842939 -515.93466 0 1245200 -515.93466 -515.93466 -0.094724276 0.95806842 0.23593802 -1.4781793 -515.93466 0 1245300 -515.93466 -515.93466 -0.13948801 0.10972529 -0.18643892 -0.3417504 -515.93466 0 1245400 -515.93466 -515.93466 0.0054901536 0.12108063 -0.061366295 -0.043243872 -515.93466 0 1245500 -515.93466 -515.93466 -0.0017974623 -0.0012871096 -0.0023030863 -0.0018021909 -515.93466 0 1245600 -515.93466 -515.93466 1.7392327e-05 3.0119828e-05 -2.7503704e-05 4.9560857e-05 -515.93466 0 1245700 -515.93466 -515.93466 -9.9507626e-08 -8.0951665e-07 -4.2097639e-07 9.3197016e-07 -515.93466 0 1245766 -515.93466 -515.93466 -3.4533592e-09 -6.2210376e-09 -7.7333741e-09 3.5943343e-09 -515.93466 0 Loop time of 0.821735 on 1 procs for 787 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 = -515.93302949 -515.934657937 -515.934657937 Force two-norm initial, final = 0.593429 1.4433e-11 Force max component initial, final = 0.443867 6.11271e-12 Final line search alpha, max atom move = 1 6.11271e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70261 | 0.70261 | 0.70261 | 0.0 | 85.50 Neigh | 0.026479 | 0.026479 | 0.026479 | 0.0 | 3.22 Comm | 0.022651 | 0.022651 | 0.022651 | 0.0 | 2.76 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.10 Other | | 0.06902 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1245766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245766 -515.98562 -515.98562 -201.69998 358.99464 -377.49743 -586.59715 -515.98562 0 1245800 -515.98704 -515.98704 29.953069 1.710769 118.18322 -30.034778 -515.98704 0 1245900 -515.98717 -515.98717 5.2712348 12.988545 5.2517668 -2.426607 -515.98717 0 1246000 -515.98717 -515.98717 -2.1484232 -0.77454207 -5.0860687 -0.58465892 -515.98717 0 1246100 -515.98717 -515.98717 1.0502178 0.56464833 2.3872654 0.19873962 -515.98717 0 1246200 -515.98717 -515.98717 -0.036266638 -0.025322141 0.13007671 -0.21355448 -515.98717 0 1246300 -515.98717 -515.98717 -0.0046205992 -0.0067668864 -0.0059571133 -0.0011377979 -515.98717 0 1246325 -515.98717 -515.98717 0.0010835168 -0.00098306153 0.0036734969 0.00056011487 -515.98717 0 Loop time of 0.584266 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 = -515.985617719 -515.987170167 -515.987170167 Force two-norm initial, final = 0.647231 3.30141e-06 Force max component initial, final = 0.463619 2.90334e-06 Final line search alpha, max atom move = 1 2.90334e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48275 | 0.48275 | 0.48275 | 0.0 | 82.63 Neigh | 0.035893 | 0.035893 | 0.035893 | 0.0 | 6.14 Comm | 0.017125 | 0.017125 | 0.017125 | 0.0 | 2.93 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.10 Other | | 0.04781 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 85 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246325 -516.02576 -516.02576 -138.39315 419.79537 -400.83741 -434.13741 -516.02576 0 1246400 -516.02668 -516.02668 3.9129373 4.8246623 4.1844977 2.729652 -516.02668 0 1246500 -516.02669 -516.02669 -2.9813831 -4.5820239 -2.4130762 -1.9490493 -516.02669 0 1246600 -516.02669 -516.02669 -0.12025722 -0.11702226 0.34811555 -0.59186496 -516.02669 0 1246700 -516.02669 -516.02669 -0.023033271 0.20879416 -0.50695158 0.22905761 -516.02669 0 1246800 -516.02669 -516.02669 -0.0049104172 -0.0088646334 0.0022002822 -0.0080669005 -516.02669 0 1246873 -516.02669 -516.02669 -0.0011047425 -0.0019357839 -0.0014512088 7.2765123e-05 -516.02669 0 Loop time of 0.557667 on 1 procs for 548 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 = -516.025763117 -516.026693739 -516.026693739 Force two-norm initial, final = 0.589327 1.97526e-06 Force max component initial, final = 0.343072 1.52921e-06 Final line search alpha, max atom move = 1 1.52921e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47364 | 0.47364 | 0.47364 | 0.0 | 84.93 Neigh | 0.020716 | 0.020716 | 0.020716 | 0.0 | 3.71 Comm | 0.017903 | 0.017903 | 0.017903 | 0.0 | 3.21 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.09 Other | | 0.0448 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246873 -516.04388 -516.04388 -63.418915 433.12555 -404.00774 -219.37456 -516.04388 0 1246900 -516.04411 -516.04411 -1.8571426 -1.4958547 0.045556531 -4.1211297 -516.04411 0 1247000 -516.04413 -516.04413 -2.7324832 -3.502044 -0.54601827 -4.1493875 -516.04413 0 1247100 -516.04413 -516.04413 0.17040614 0.64159297 0.067708931 -0.19808348 -516.04413 0 1247200 -516.04413 -516.04413 -0.3606203 -0.45323229 -0.20472519 -0.42390342 -516.04413 0 1247267 -516.04413 -516.04413 0.0045555127 0.00091119556 0.0090483955 0.0037069472 -516.04413 0 Loop time of 0.379457 on 1 procs for 394 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 = -516.043877853 -516.044126737 -516.044126737 Force two-norm initial, final = 0.502663 8.26102e-06 Force max component initial, final = 0.342235 7.15064e-06 Final line search alpha, max atom move = 1 7.15064e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3252 | 0.3252 | 0.3252 | 0.0 | 85.70 Neigh | 0.011727 | 0.011727 | 0.011727 | 0.0 | 3.09 Comm | 0.010621 | 0.010621 | 0.010621 | 0.0 | 2.80 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.10 Other | | 0.03146 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1247267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247267 -516.03004 -516.03004 61.711294 413.83717 -376.09561 147.39232 -516.03004 0 1247300 -516.03021 -516.03021 0.97789768 10.238235 -6.2038649 -1.1006768 -516.03021 0 1247400 -516.03022 -516.03022 -0.36587774 -0.032893754 -0.47223992 -0.59249954 -516.03022 0 1247496 -516.03022 -516.03022 0.013809364 0.017824038 0.057233585 -0.033629531 -516.03022 0 Loop time of 0.283962 on 1 procs for 229 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.030044227 -516.030217357 -516.030217357 Force two-norm initial, final = 0.460219 5.44701e-05 Force max component initial, final = 0.326978 4.52316e-05 Final line search alpha, max atom move = 1 4.52316e-05 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23044 | 0.23044 | 0.23044 | 0.0 | 81.15 Neigh | 0.011285 | 0.011285 | 0.011285 | 0.0 | 3.97 Comm | 0.022069 | 0.022069 | 0.022069 | 0.0 | 7.77 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.09 Other | | 0.01987 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1247496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247496 -515.97789 -515.97789 164.11868 327.20686 -331.79938 496.94856 -515.97789 0 1247500 -515.97882 -515.97882 -452.70735 -372.44836 -611.24769 -374.426 -515.97882 0 1247600 -515.97923 -515.97923 -3.8224612 -8.1983176 0.7747289 -4.0437948 -515.97923 0 1247700 -515.97923 -515.97923 0.79359296 1.2569676 -0.19078844 1.3145997 -515.97923 0 1247800 -515.97923 -515.97923 -0.15061565 -0.10351916 0.7884086 -1.1367364 -515.97923 0 1247900 -515.97923 -515.97923 0.023309332 0.014060048 0.0022018437 0.053666104 -515.97923 0 1248000 -515.97923 -515.97923 -1.0300501e-05 -7.0162651e-05 -1.8305933e-05 5.7567082e-05 -515.97923 0 1248100 -515.97923 -515.97923 -7.1769086e-06 -7.4102281e-06 -7.0165396e-06 -7.1039579e-06 -515.97923 0 1248173 -515.97923 -515.97923 1.2750106e-09 1.0293364e-07 8.9706851e-08 -1.8881546e-07 -515.97923 0 Loop time of 1.42881 on 1 procs for 677 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.977891738 -515.979231898 -515.979231898 Force two-norm initial, final = 0.569272 1.85571e-10 Force max component initial, final = 0.392661 1.49183e-10 Final line search alpha, max atom move = 1 1.49183e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2573 | 1.2573 | 1.2573 | 0.0 | 88.00 Neigh | 0.032076 | 0.032076 | 0.032076 | 0.0 | 2.24 Comm | 0.019702 | 0.019702 | 0.019702 | 0.0 | 1.38 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.05 Other | | 0.1189 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1248173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248173 -515.88959 -515.88959 344.99678 258.67725 -247.95173 1024.2648 -515.88959 0 1248200 -515.89362 -515.89362 20.105983 -2.2597059 56.956975 5.6206799 -515.89362 0 1248300 -515.89389 -515.89389 -0.7195496 -3.1177438 1.1159076 -0.15681257 -515.89389 0 1248400 -515.8939 -515.8939 -1.4216181 1.2974826 -4.7806886 -0.78164832 -515.8939 0 1248500 -515.8939 -515.8939 -0.1139723 -0.13001331 -0.035814519 -0.17608907 -515.8939 0 1248600 -515.8939 -515.8939 0.1143314 -0.053034157 0.032286828 0.36374154 -515.8939 0 1248671 -515.8939 -515.8939 -0.008487257 0.016887738 -0.010219132 -0.032130376 -515.8939 0 Loop time of 1.15576 on 1 procs for 498 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889594899 -515.893898496 -515.893898496 Force two-norm initial, final = 0.917622 3.3461e-05 Force max component initial, final = 0.809415 2.53881e-05 Final line search alpha, max atom move = 1 2.53881e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94657 | 0.94657 | 0.94657 | 0.0 | 81.90 Neigh | 0.071051 | 0.071051 | 0.071051 | 0.0 | 6.15 Comm | 0.064725 | 0.064725 | 0.064725 | 0.0 | 5.60 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.05 Other | | 0.07278 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1248671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248671 -515.77502 -515.77502 517.73731 188.44724 -145.80104 1510.5657 -515.77502 0 1248700 -515.78245 -515.78245 -29.53571 -3.5278909 -86.479498 1.4002603 -515.78245 0 1248800 -515.78321 -515.78321 -13.868763 -6.0781571 -34.33379 -1.1943406 -515.78321 0 1248900 -515.78322 -515.78322 0.76021326 3.5184317 -0.54413932 -0.69365257 -515.78322 0 1249000 -515.78322 -515.78322 0.0079043562 -0.0070651911 0.014179771 0.016598488 -515.78322 0 1249100 -515.78322 -515.78322 -0.014451654 -0.0094356286 -0.020474123 -0.01344521 -515.78322 0 1249126 -515.78322 -515.78322 -0.00027054348 7.849244e-05 -0.00030364704 -0.00058647584 -515.78322 0 Loop time of 0.948632 on 1 procs for 455 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.775024943 -515.783223772 -515.783223772 Force two-norm initial, final = 1.28837 5.39259e-07 Force max component initial, final = 1.19401 4.63515e-07 Final line search alpha, max atom move = 1 4.63515e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7848 | 0.7848 | 0.7848 | 0.0 | 82.73 Neigh | 0.047127 | 0.047127 | 0.047127 | 0.0 | 4.97 Comm | 0.016387 | 0.016387 | 0.016387 | 0.0 | 1.73 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.05 Other | | 0.09972 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1249126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249126 -515.64845 -515.64845 629.40063 108.7367 -58.599827 1838.065 -515.64845 0 1249200 -515.65945 -515.65945 -12.552935 -7.8017957 -78.680524 48.823514 -515.65945 0 1249300 -515.65963 -515.65963 2.2057691 3.8614496 2.8126747 -0.056817078 -515.65963 0 1249400 -515.65963 -515.65963 1.3765797 0.54465529 1.1283015 2.4567821 -515.65963 0 1249500 -515.65963 -515.65963 -0.044994494 -0.014658731 -0.079810005 -0.040514745 -515.65963 0 1249600 -515.65963 -515.65963 4.7214465e-06 -0.00011980042 -8.279711e-05 0.00021676187 -515.65963 0 1249666 -515.65963 -515.65963 6.1097465e-07 1.0001724e-05 1.2073181e-05 -2.0241981e-05 -515.65963 0 Loop time of 0.650013 on 1 procs for 540 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.648447133 -515.659627904 -515.659627904 Force two-norm initial, final = 1.54676 2.27142e-08 Force max component initial, final = 1.45343 1.60041e-08 Final line search alpha, max atom move = 1 1.60041e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55146 | 0.55146 | 0.55146 | 0.0 | 84.84 Neigh | 0.036269 | 0.036269 | 0.036269 | 0.0 | 5.58 Comm | 0.017035 | 0.017035 | 0.017035 | 0.0 | 2.62 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.08 Other | | 0.04465 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 85 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249666 -515.52019 -515.52019 623.06575 -17.189481 -41.623073 1928.0098 -515.52019 0 1249700 -515.53113 -515.53113 -40.737743 -78.618543 -26.693372 -16.901315 -515.53113 0 1249800 -515.53193 -515.53193 -7.3811587 -7.7874416 -6.5915382 -7.7644964 -515.53193 0 1249900 -515.53193 -515.53193 2.1020261 3.4901088 4.0823874 -1.2664178 -515.53193 0 1250000 -515.53194 -515.53194 0.34902755 0.37204575 0.3819107 0.2931262 -515.53194 0 1250100 -515.53194 -515.53194 0.6905894 0.82721537 0.047875459 1.1966774 -515.53194 0 1250200 -515.53194 -515.53194 0.0042109779 0.0080294314 0.0020166023 0.0025869 -515.53194 0 1250300 -515.53194 -515.53194 0.00093920139 0.001448014 0.0010272511 0.00034233899 -515.53194 0 1250400 -515.53194 -515.53194 6.8536811e-06 4.9764005e-06 9.2971458e-06 6.2874971e-06 -515.53194 0 1250500 -515.53194 -515.53194 5.8599849e-08 4.4361875e-08 7.7648759e-08 5.3788914e-08 -515.53194 0 1250503 -515.53194 -515.53194 2.2546805e-08 2.6309845e-08 2.0912258e-08 2.0418311e-08 -515.53194 0 Loop time of 1.15945 on 1 procs for 837 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.520193203 -515.531935921 -515.531935921 Force two-norm initial, final = 1.61853 4.08707e-11 Force max component initial, final = 1.52524 2.08259e-11 Final line search alpha, max atom move = 1 2.08259e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90312 | 0.90312 | 0.90312 | 0.0 | 77.89 Neigh | 0.08407 | 0.08407 | 0.08407 | 0.0 | 7.25 Comm | 0.025279 | 0.025279 | 0.025279 | 0.0 | 2.18 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.08 Other | | 0.1459 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1250503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250503 -515.39685 -515.39685 648.59147 -37.064606 21.457448 1961.3816 -515.39685 0 1250600 -515.40861 -515.40861 -13.046324 -12.591664 -8.2116294 -18.335679 -515.40861 0 1250700 -515.40864 -515.40864 0.76162989 1.8040904 -0.41042567 0.89122496 -515.40864 0 1250800 -515.40864 -515.40864 -0.48657679 -0.1363885 -0.52417714 -0.79916474 -515.40864 0 1250900 -515.40864 -515.40864 -0.86300906 -0.18163911 -1.2510452 -1.1563429 -515.40864 0 1251000 -515.40864 -515.40864 -0.00043996052 -0.00072490403 -0.0004563382 -0.00013863933 -515.40864 0 1251087 -515.40864 -515.40864 2.3601066e-06 -2.2390351e-05 4.2953329e-07 2.9041138e-05 -515.40864 0 Loop time of 0.674871 on 1 procs for 584 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.396852099 -515.408643868 -515.408643868 Force two-norm initial, final = 1.64324 1.37528e-07 Force max component initial, final = 1.55233 3.38086e-08 Final line search alpha, max atom move = 1 3.38086e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55967 | 0.55967 | 0.55967 | 0.0 | 82.93 Neigh | 0.037107 | 0.037107 | 0.037107 | 0.0 | 5.50 Comm | 0.019717 | 0.019717 | 0.019717 | 0.0 | 2.92 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.10 Other | | 0.05758 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1251087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251087 -515.28534 -515.28534 598.96311 -101.51116 41.46298 1856.9375 -515.28534 0 1251100 -515.29398 -515.29398 -549.27711 -113.82142 -721.6525 -812.35741 -515.29398 0 1251200 -515.29567 -515.29567 -8.5440484 16.740765 25.021411 -67.39432 -515.29567 0 1251300 -515.2957 -515.2957 -2.6999678 -5.5117129 1.6617479 -4.2499385 -515.2957 0 1251400 -515.2957 -515.2957 0.87127844 -1.4681144 0.28476561 3.7971841 -515.2957 0 1251500 -515.2957 -515.2957 -0.012013352 -0.04748837 -0.010587154 0.022035468 -515.2957 0 1251598 -515.2957 -515.2957 -0.0036379714 -0.0058164191 -0.0028401149 -0.0022573804 -515.2957 0 Loop time of 0.598855 on 1 procs for 511 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 = -515.285339384 -515.295704533 -515.295704533 Force two-norm initial, final = 1.55578 6.24856e-06 Force max component initial, final = 1.47037 4.60831e-06 Final line search alpha, max atom move = 1 4.60831e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48535 | 0.48535 | 0.48535 | 0.0 | 81.05 Neigh | 0.044668 | 0.044668 | 0.044668 | 0.0 | 7.46 Comm | 0.018071 | 0.018071 | 0.018071 | 0.0 | 3.02 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.10 Other | | 0.05009 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1251598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251598 -515.18616 -515.18616 528.41114 -142.60552 44.741544 1683.0974 -515.18616 0 1251600 -515.18672 -515.18672 99.333429 283.33489 259.74497 -245.07958 -515.18672 0 1251700 -515.19454 -515.19454 -6.2906102 -1.7493713 -6.9143437 -10.208116 -515.19454 0 1251800 -515.19457 -515.19457 0.44939662 -1.1374883 2.1417652 0.3439129 -515.19457 0 1251900 -515.19457 -515.19457 -1.0136837 -1.6665784 -0.95563734 -0.41883539 -515.19457 0 1252000 -515.19457 -515.19457 -0.053822587 -0.057265663 -0.058950698 -0.045251399 -515.19457 0 1252095 -515.19457 -515.19457 0.0037436213 0.0036574256 0.0034693609 0.0041040773 -515.19457 0 Loop time of 0.607466 on 1 procs for 497 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 = -515.186161477 -515.194574256 -515.194574256 Force two-norm initial, final = 1.41159 5.17401e-06 Force max component initial, final = 1.33333 3.25093e-06 Final line search alpha, max atom move = 1 3.25093e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48505 | 0.48505 | 0.48505 | 0.0 | 79.85 Neigh | 0.052708 | 0.052708 | 0.052708 | 0.0 | 8.68 Comm | 0.018625 | 0.018625 | 0.018625 | 0.0 | 3.07 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.10 Other | | 0.05038 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1252095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252095 -515.10013 -515.10013 450.5961 -127.27103 8.7924081 1470.2669 -515.10013 0 1252100 -515.10446 -515.10446 -626.41511 -566.90415 -609.15514 -703.18604 -515.10446 0 1252200 -515.10652 -515.10652 -30.155376 -6.6788167 -12.824594 -70.962718 -515.10652 0 1252300 -515.10655 -515.10655 -0.0014944607 0.98445454 0.31517843 -1.3041164 -515.10655 0 1252400 -515.10655 -515.10655 0.010294369 0.24300771 0.10196258 -0.31408718 -515.10655 0 1252500 -515.10655 -515.10655 0.043535617 0.038858173 0.012694803 0.079053874 -515.10655 0 1252573 -515.10655 -515.10655 -0.003598013 -0.015120422 0.013057372 -0.0087309885 -515.10655 0 Loop time of 0.674639 on 1 procs for 478 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.100132877 -515.106545755 -515.106545755 Force two-norm initial, final = 1.23207 1.73563e-05 Force max component initial, final = 1.1652 1.19884e-05 Final line search alpha, max atom move = 1 1.19884e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54093 | 0.54093 | 0.54093 | 0.0 | 80.18 Neigh | 0.040064 | 0.040064 | 0.040064 | 0.0 | 5.94 Comm | 0.031646 | 0.031646 | 0.031646 | 0.0 | 4.69 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.09 Other | | 0.06129 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1252573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252573 -515.02789 -515.02789 394.92119 -89.083757 20.575757 1253.2716 -515.02789 0 1252600 -515.03211 -515.03211 110.20042 164.50055 227.19665 -61.095936 -515.03211 0 1252700 -515.03257 -515.03257 -5.5786944 -27.606823 -0.75562825 11.626368 -515.03257 0 1252800 -515.03257 -515.03257 -1.0160702 -1.8697227 -2.2507576 1.0722696 -515.03257 0 1252900 -515.03257 -515.03257 -0.24205826 1.2594408 -0.26534279 -1.7202728 -515.03257 0 1253000 -515.03257 -515.03257 -0.062265093 -0.24823651 0.026207115 0.035234114 -515.03257 0 1253100 -515.03257 -515.03257 0.25797872 0.11682797 0.38220889 0.27489932 -515.03257 0 1253197 -515.03257 -515.03257 0.037971206 0.057921736 0.026645201 0.029346682 -515.03257 0 Loop time of 1.19562 on 1 procs for 624 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.027893851 -515.032571651 -515.032571651 Force two-norm initial, final = 1.04862 5.66251e-05 Force max component initial, final = 0.993585 4.59374e-05 Final line search alpha, max atom move = 1 4.59374e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98091 | 0.98091 | 0.98091 | 0.0 | 82.04 Neigh | 0.090098 | 0.090098 | 0.090098 | 0.0 | 7.54 Comm | 0.035549 | 0.035549 | 0.035549 | 0.0 | 2.97 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.05 Other | | 0.08831 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1253197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253197 -514.97003 -514.97003 339.91024 -36.650575 29.652736 1026.7286 -514.97003 0 1253200 -514.97076 -514.97076 621.05254 223.0237 84.102251 1556.0317 -514.97076 0 1253300 -514.97318 -514.97318 -10.33606 -9.6769978 -0.86344782 -20.467735 -514.97318 0 1253400 -514.97319 -514.97319 0.61546895 0.46171919 1.1831234 0.20156423 -514.97319 0 1253500 -514.97319 -514.97319 0.026873394 -0.33743758 0.17171314 0.24634462 -514.97319 0 1253600 -514.97319 -514.97319 0.015524782 0.0075717303 0.022785791 0.016216823 -514.97319 0 1253700 -514.97319 -514.97319 1.9054362e-05 0.00012102493 1.7121366e-05 -8.0983209e-05 -514.97319 0 1253770 -514.97319 -514.97319 1.0453381e-06 4.956452e-06 -1.1717468e-07 -1.703263e-06 -514.97319 0 Loop time of 0.57655 on 1 procs for 573 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 = -514.9700267 -514.973194948 -514.973194948 Force two-norm initial, final = 0.857475 4.18888e-09 Force max component initial, final = 0.814245 3.93192e-09 Final line search alpha, max atom move = 1 3.93192e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47961 | 0.47961 | 0.47961 | 0.0 | 83.19 Neigh | 0.03226 | 0.03226 | 0.03226 | 0.0 | 5.60 Comm | 0.016979 | 0.016979 | 0.016979 | 0.0 | 2.94 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.10 Other | | 0.04699 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1253770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253770 -514.92677 -514.92677 289.00056 29.277849 37.493805 800.23003 -514.92677 0 1253800 -514.92857 -514.92857 10.434732 6.6610897 6.1959407 18.447165 -514.92857 0 1253900 -514.92872 -514.92872 2.1938838 12.588414 2.8836887 -8.8904511 -514.92872 0 1254000 -514.92872 -514.92872 -0.036354866 -0.014909678 -0.11756898 0.023414062 -514.92872 0 1254100 -514.92872 -514.92872 0.034997932 -0.075869597 0.13614786 0.044715535 -514.92872 0 1254200 -514.92872 -514.92872 -0.044172 -0.00022563871 -0.03179983 -0.10049053 -514.92872 0 1254265 -514.92872 -514.92872 0.002468488 0.00013089432 0.011986782 -0.0047122126 -514.92872 0 Loop time of 0.515385 on 1 procs for 495 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 = -514.926772636 -514.928722952 -514.928722952 Force two-norm initial, final = 0.668495 1.21199e-05 Force max component initial, final = 0.634799 9.51097e-06 Final line search alpha, max atom move = 1 9.51097e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42842 | 0.42842 | 0.42842 | 0.0 | 83.13 Neigh | 0.029327 | 0.029327 | 0.029327 | 0.0 | 5.69 Comm | 0.014968 | 0.014968 | 0.014968 | 0.0 | 2.90 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.10 Other | | 0.04208 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1254265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254265 -514.8984 -514.8984 244.88346 109.56892 45.068882 580.01259 -514.8984 0 1254300 -514.89939 -514.89939 -18.297729 -20.197776 2.3190437 -37.014456 -514.89939 0 1254400 -514.89944 -514.89944 -0.348845 -8.3995374 8.9260468 -1.5730444 -514.89944 0 1254500 -514.89944 -514.89944 0.37495614 1.005851 0.88608204 -0.76706465 -514.89944 0 1254600 -514.89944 -514.89944 0.34771619 0.71634889 0.72636951 -0.39956985 -514.89944 0 1254700 -514.89944 -514.89944 0.011395445 -0.0052511527 0.085341644 -0.045904158 -514.89944 0 1254709 -514.89944 -514.89944 -0.0049429353 -0.004186861 0.0026807584 -0.013322703 -514.89944 0 Loop time of 0.975114 on 1 procs for 444 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.898402612 -514.899444548 -514.899444548 Force two-norm initial, final = 0.492579 3.8119e-05 Force max component initial, final = 0.460216 1.05714e-05 Final line search alpha, max atom move = 1 1.05714e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86965 | 0.86965 | 0.86965 | 0.0 | 89.18 Neigh | 0.034671 | 0.034671 | 0.034671 | 0.0 | 3.56 Comm | 0.014533 | 0.014533 | 0.014533 | 0.0 | 1.49 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.06 Other | | 0.05561 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254709 -514.88369 -514.88369 114.33978 -10.91704 51.976512 301.95988 -514.88369 0 1254800 -514.88398 -514.88398 -0.25432909 -1.795945 2.0917166 -1.0587589 -514.88398 0 1254900 -514.88398 -514.88398 -0.74340395 -0.77544302 -1.1759225 -0.27884632 -514.88398 0 1255000 -514.88398 -514.88398 -0.43937079 -1.1704441 -0.087642887 -0.060025345 -514.88398 0 1255100 -514.88398 -514.88398 0.0029252154 0.010126374 0.0030869346 -0.0044376623 -514.88398 0 1255116 -514.88398 -514.88398 0.038849986 0.0067616699 0.083284401 0.026503886 -514.88398 0 Loop time of 0.430747 on 1 procs for 407 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 = -514.883690065 -514.883978091 -514.883978091 Force two-norm initial, final = 0.255341 7.03495e-05 Force max component initial, final = 0.23964 6.61008e-05 Final line search alpha, max atom move = 1 6.61008e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35876 | 0.35876 | 0.35876 | 0.0 | 83.29 Neigh | 0.024066 | 0.024066 | 0.024066 | 0.0 | 5.59 Comm | 0.012574 | 0.012574 | 0.012574 | 0.0 | 2.92 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.09 Other | | 0.03487 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255116 -514.88065 -514.88065 22.227068 3.2152826 3.5439867 59.921934 -514.88065 0 1255200 -514.88066 -514.88066 -0.41188667 0.038600608 -1.1025398 -0.17172086 -514.88066 0 1255300 -514.88066 -514.88066 -0.24586499 -0.099484926 -0.37223862 -0.26587142 -514.88066 0 1255400 -514.88066 -514.88066 -0.39045711 -0.80556898 -0.19192538 -0.17387697 -514.88066 0 1255500 -514.88066 -514.88066 -0.019683819 -0.014591787 -0.12688094 0.082421275 -514.88066 0 1255567 -514.88066 -514.88066 0.0052647871 0.032808728 0.0006659842 -0.017680351 -514.88066 0 Loop time of 0.424248 on 1 procs for 451 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 = -514.880647089 -514.880658891 -514.880658891 Force two-norm initial, final = 0.0501859 3.01419e-05 Force max component initial, final = 0.0475595 2.60405e-05 Final line search alpha, max atom move = 1 2.60405e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37168 | 0.37168 | 0.37168 | 0.0 | 87.61 Neigh | 0.0051153 | 0.0051153 | 0.0051153 | 0.0 | 1.21 Comm | 0.011454 | 0.011454 | 0.011454 | 0.0 | 2.70 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.10 Other | | 0.03548 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1255567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255567 -514.88976 -514.88976 -69.799399 23.271993 -55.040181 -177.63001 -514.88976 0 1255600 -514.88986 -514.88986 8.1997272 -6.2401594 -2.6524121 33.491753 -514.88986 0 1255700 -514.88986 -514.88986 1.5079748 -0.21619024 2.3473594 2.3927553 -514.88986 0 1255800 -514.88986 -514.88986 0.067912866 -0.48363962 0.15857843 0.52879978 -514.88986 0 1255872 -514.88986 -514.88986 0.0015412169 -0.00070737408 0.0041342143 0.0011968103 -514.88986 0 Loop time of 0.301731 on 1 procs for 305 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 = -514.889761952 -514.889864354 -514.889864354 Force two-norm initial, final = 0.155475 1.3033e-05 Force max component initial, final = 0.140986 3.77751e-06 Final line search alpha, max atom move = 1 3.77751e-06 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24912 | 0.24912 | 0.24912 | 0.0 | 82.56 Neigh | 0.018744 | 0.018744 | 0.018744 | 0.0 | 6.21 Comm | 0.0091617 | 0.0091617 | 0.0091617 | 0.0 | 3.04 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.11 Other | | 0.02429 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1255872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255872 -514.91095 -514.91095 -175.78398 -37.591939 -68.836552 -420.92345 -514.91095 0 1255900 -514.9115 -514.9115 -3.9591469 -4.0156397 0.39375769 -8.2555588 -514.9115 0 1256000 -514.91154 -514.91154 3.4423243 9.020495 0.98275168 0.32372623 -514.91154 0 1256100 -514.91154 -514.91154 2.4581405 0.5791995 4.5620686 2.2331533 -514.91154 0 1256200 -514.91154 -514.91154 0.90061943 -0.80039522 1.1533717 2.3488818 -514.91154 0 1256300 -514.91154 -514.91154 -0.47054811 -0.21252633 -0.68598161 -0.51313639 -514.91154 0 1256400 -514.91154 -514.91154 -0.040452128 -0.044931331 -0.023613657 -0.052811395 -514.91154 0 1256500 -514.91154 -514.91154 -0.0099357599 -0.011159567 -0.0029780358 -0.015669676 -514.91154 0 1256600 -514.91154 -514.91154 6.1462828e-05 1.51324e-05 9.8778372e-05 7.0477714e-05 -514.91154 0 1256700 -514.91154 -514.91154 -8.3664782e-07 -8.7522919e-07 -8.5844287e-07 -7.7627139e-07 -514.91154 0 1256772 -514.91154 -514.91154 -8.4833989e-09 -1.1329319e-08 -3.9235977e-09 -1.019728e-08 -514.91154 0 Loop time of 0.893292 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 = -514.910952766 -514.911537749 -514.911537749 Force two-norm initial, final = 0.356442 1.43108e-11 Force max component initial, final = 0.33407 8.99035e-12 Final line search alpha, max atom move = 1 8.99035e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7689 | 0.7689 | 0.7689 | 0.0 | 86.08 Neigh | 0.021994 | 0.021994 | 0.021994 | 0.0 | 2.46 Comm | 0.024909 | 0.024909 | 0.024909 | 0.0 | 2.79 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.09 Other | | 0.07648 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256772 -514.94685 -514.94685 -254.12312 -57.626501 -61.452623 -643.29025 -514.94685 0 1256800 -514.9481 -514.9481 51.226012 5.1950314 75.853188 72.629816 -514.9481 0 1256900 -514.94824 -514.94824 0.47954871 7.5526677 -1.7902726 -4.323749 -514.94824 0 1257000 -514.94824 -514.94824 -0.030559225 0.18008841 0.076640091 -0.34840618 -514.94824 0 1257100 -514.94824 -514.94824 -0.0030136579 0.0075496526 0.0013874267 -0.017978053 -514.94824 0 1257200 -514.94824 -514.94824 0.002632614 0.001895242 0.0026420754 0.0033605247 -514.94824 0 1257300 -514.94824 -514.94824 -1.9554638e-06 -4.7287612e-06 -1.0599875e-07 -1.0316316e-06 -514.94824 0 1257400 -514.94824 -514.94824 2.235017e-09 -1.1316394e-07 -9.2459028e-08 2.1232802e-07 -514.94824 0 1257409 -514.94824 -514.94824 -2.6730755e-09 -4.6006841e-09 1.2150821e-08 -1.5569364e-08 -514.94824 0 Loop time of 0.696107 on 1 procs for 637 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 = -514.946848318 -514.948236616 -514.948236616 Force two-norm initial, final = 0.54084 2.13463e-11 Force max component initial, final = 0.510479 1.23547e-11 Final line search alpha, max atom move = 1 1.23547e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58242 | 0.58242 | 0.58242 | 0.0 | 83.67 Neigh | 0.03155 | 0.03155 | 0.03155 | 0.0 | 4.53 Comm | 0.020369 | 0.020369 | 0.020369 | 0.0 | 2.93 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.10 Other | | 0.06094 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1257409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257409 -514.99772 -514.99772 -290.92516 12.631655 -53.852875 -831.55425 -514.99772 0 1257500 -515.00006 -515.00006 31.493518 27.861339 53.673528 12.945687 -515.00006 0 1257600 -515.00008 -515.00008 -0.14505179 -0.90858886 -0.94371867 1.4171522 -515.00008 0 1257700 -515.00008 -515.00008 -0.074449519 -0.30417119 0.051475197 0.029347441 -515.00008 0 1257800 -515.00008 -515.00008 0.00071172328 0.00093542095 0.00051938611 0.00068036278 -515.00008 0 1257900 -515.00008 -515.00008 9.9759406e-08 6.6685634e-07 -1.4492241e-06 1.081646e-06 -515.00008 0 1258000 -515.00008 -515.00008 1.918602e-08 5.5881403e-08 -7.597656e-09 9.2743133e-09 -515.00008 0 1258052 -515.00008 -515.00008 5.646021e-09 7.8750831e-09 -1.6396913e-09 1.0702671e-08 -515.00008 0 Loop time of 0.632716 on 1 procs for 643 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 = -514.997717908 -515.000080202 -515.000080202 Force two-norm initial, final = 0.695685 1.47269e-11 Force max component initial, final = 0.659731 8.49123e-12 Final line search alpha, max atom move = 1 8.49123e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54267 | 0.54267 | 0.54267 | 0.0 | 85.77 Neigh | 0.01782 | 0.01782 | 0.01782 | 0.0 | 2.82 Comm | 0.017977 | 0.017977 | 0.017977 | 0.0 | 2.84 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.10 Other | | 0.05349 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258052 -515.06322 -515.06322 -330.38516 69.104019 -45.738041 -1014.5215 -515.06322 0 1258100 -515.06659 -515.06659 -71.668232 -127.06609 -117.53596 29.597362 -515.06659 0 1258200 -515.0668 -515.0668 2.6954323 -10.250574 0.15339294 18.183478 -515.0668 0 1258300 -515.06681 -515.06681 0.28573774 0.46251365 0.24512868 0.1495709 -515.06681 0 1258400 -515.06681 -515.06681 -0.22786752 0.044539323 -0.55186945 -0.17627243 -515.06681 0 1258500 -515.06681 -515.06681 -0.0033061059 0.016057688 -0.011205974 -0.014770031 -515.06681 0 1258593 -515.06681 -515.06681 0.00028974837 0.00079124456 -0.0012512592 0.0013292597 -515.06681 0 Loop time of 0.584475 on 1 procs for 541 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 = -515.063220251 -515.066808343 -515.066808343 Force two-norm initial, final = 0.850219 1.79417e-06 Force max component initial, final = 0.804686 1.05436e-06 Final line search alpha, max atom move = 1 1.05436e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46512 | 0.46512 | 0.46512 | 0.0 | 79.58 Neigh | 0.053038 | 0.053038 | 0.053038 | 0.0 | 9.07 Comm | 0.018031 | 0.018031 | 0.018031 | 0.0 | 3.08 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.0018554 | 0.0018554 | 0.0018554 | 0.0 | 0.32 Other | | 0.04632 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1258593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258593 -515.14301 -515.14301 -374.95927 110.18491 -36.00995 -1199.0528 -515.14301 0 1258600 -515.14643 -515.14643 46.37517 -16.604799 -55.321335 211.05164 -515.14643 0 1258700 -515.14803 -515.14803 7.6539349 17.920953 15.689671 -10.648819 -515.14803 0 1258800 -515.14804 -515.14804 1.1726602 3.3983354 1.4627237 -1.3430785 -515.14804 0 1258900 -515.14804 -515.14804 0.58263793 1.3486775 -0.072915104 0.47215135 -515.14804 0 1259000 -515.14804 -515.14804 -1.5672487 -2.1563919 -1.4976468 -1.0477074 -515.14804 0 1259100 -515.14804 -515.14804 -0.083266687 0.062255272 -0.041266635 -0.2707887 -515.14804 0 1259200 -515.14804 -515.14804 -0.067269492 -0.026821303 -0.058216076 -0.1167711 -515.14804 0 1259256 -515.14804 -515.14804 -0.031954409 0.0078028348 -0.087260013 -0.016406051 -515.14804 0 Loop time of 0.679973 on 1 procs for 663 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 = -515.143013164 -515.148037688 -515.148037688 Force two-norm initial, final = 1.00606 7.38512e-05 Force max component initial, final = 0.950766 6.91698e-05 Final line search alpha, max atom move = 1 6.91698e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57144 | 0.57144 | 0.57144 | 0.0 | 84.04 Neigh | 0.03142 | 0.03142 | 0.03142 | 0.0 | 4.62 Comm | 0.019473 | 0.019473 | 0.019473 | 0.0 | 2.86 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.10 Other | | 0.05683 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1259256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259256 -515.23622 -515.23622 -451.45792 118.2108 -23.863342 -1448.7212 -515.23622 0 1259300 -515.24263 -515.24263 -32.900497 -60.479267 -61.041835 22.819611 -515.24263 0 1259400 -515.24298 -515.24298 -18.03334 -59.164976 0.63041932 4.4345375 -515.24298 0 1259500 -515.243 -515.243 -3.1158155 -3.429965 -2.0199057 -3.8975758 -515.243 0 1259600 -515.243 -515.243 -1.8920761 -2.1206837 -0.20518432 -3.3503603 -515.243 0 1259700 -515.243 -515.243 -0.32837931 -0.83599744 -0.11386234 -0.035278139 -515.243 0 1259800 -515.243 -515.243 -0.018009683 -0.04079066 -0.0027870664 -0.010451323 -515.243 0 1259879 -515.243 -515.243 0.00073735262 0.0010635066 0.0010494905 9.9060751e-05 -515.243 0 Loop time of 0.646719 on 1 procs for 623 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 = -515.236220487 -515.24299915 -515.24299915 Force two-norm initial, final = 1.20937 1.50372e-06 Force max component initial, final = 1.14835 8.42595e-07 Final line search alpha, max atom move = 1 8.42595e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52336 | 0.52336 | 0.52336 | 0.0 | 80.93 Neigh | 0.049692 | 0.049692 | 0.049692 | 0.0 | 7.68 Comm | 0.019992 | 0.019992 | 0.019992 | 0.0 | 3.09 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.09 Other | | 0.05294 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1259879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259879 -515.34164 -515.34164 -549.5376 101.16296 -67.287433 -1682.4883 -515.34164 0 1259900 -515.34947 -515.34947 137.70995 514.36944 -348.27125 247.03165 -515.34947 0 1260000 -515.35059 -515.35059 8.7487606 -6.8227924 21.142101 11.926973 -515.35059 0 1260100 -515.35061 -515.35061 -0.42322597 -0.61772008 0.33808358 -0.99004142 -515.35061 0 1260200 -515.35061 -515.35061 -0.17436828 -0.036917657 -0.30391227 -0.18227491 -515.35061 0 1260300 -515.35061 -515.35061 -0.018230537 0.24258563 -0.40387121 0.10659397 -515.35061 0 1260400 -515.35061 -515.35061 -0.0084077313 -0.0061327622 -0.012262713 -0.0068277184 -515.35061 0 1260447 -515.35061 -515.35061 0.00024549876 -0.001751613 0.0018711944 0.00061691489 -515.35061 0 Loop time of 0.610696 on 1 procs for 568 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 = -515.341640711 -515.350611865 -515.350611865 Force two-norm initial, final = 1.40012 2.1107e-06 Force max component initial, final = 1.33315 1.48212e-06 Final line search alpha, max atom move = 1 1.48212e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49597 | 0.49597 | 0.49597 | 0.0 | 81.21 Neigh | 0.043527 | 0.043527 | 0.043527 | 0.0 | 7.13 Comm | 0.018902 | 0.018902 | 0.018902 | 0.0 | 3.10 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.09 Other | | 0.05162 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 1260447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260447 -515.45924 -515.45924 -712.80115 -41.215438 -71.03063 -2026.1574 -515.45924 0 1260500 -515.47137 -515.47137 1.2732955 56.799032 -80.958172 27.979026 -515.47137 0 1260600 -515.47177 -515.47177 12.011093 4.7606901 14.751533 16.521057 -515.47177 0 1260700 -515.47177 -515.47177 -4.404611 -8.8052018 1.4017468 -5.8103779 -515.47177 0 1260800 -515.47177 -515.47177 0.20051237 0.059258622 -0.98259096 1.5248694 -515.47177 0 1260900 -515.47177 -515.47177 0.0061891098 0.00045637944 0.012587756 0.0055231934 -515.47177 0 1261000 -515.47177 -515.47177 0.00010040576 0.00039405703 9.2765928e-06 -0.00010211635 -515.47177 0 1261081 -515.47177 -515.47177 -4.8923239e-05 -8.9028415e-05 -3.2204211e-05 -2.5537092e-05 -515.47177 0 Loop time of 0.630079 on 1 procs for 634 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 = -515.459244699 -515.471772876 -515.471772876 Force two-norm initial, final = 1.67365 9.02275e-08 Force max component initial, final = 1.60476 7.04628e-08 Final line search alpha, max atom move = 1 7.04628e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52119 | 0.52119 | 0.52119 | 0.0 | 82.72 Neigh | 0.038394 | 0.038394 | 0.038394 | 0.0 | 6.09 Comm | 0.0186 | 0.0186 | 0.0186 | 0.0 | 2.95 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.09 Other | | 0.05118 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 1261081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261081 -515.59239 -515.59239 -713.47349 -50.496426 -28.967641 -2060.9564 -515.59239 0 1261100 -515.60378 -515.60378 44.106507 197.90993 -34.262783 -31.327631 -515.60378 0 1261200 -515.60542 -515.60542 40.114092 46.979004 50.796792 22.566479 -515.60542 0 1261300 -515.60551 -515.60551 2.7109648 -2.0546764 -0.12304584 10.310617 -515.60551 0 1261400 -515.60552 -515.60552 2.2189932 -0.11156778 1.1653035 5.6032439 -515.60552 0 1261500 -515.60552 -515.60552 -0.9076974 -0.56714172 -0.91010734 -1.2458431 -515.60552 0 1261600 -515.60552 -515.60552 -0.37336867 -0.22468639 -0.64975515 -0.24566447 -515.60552 0 1261700 -515.60552 -515.60552 -0.31167182 -0.612968 -0.15003889 -0.17200858 -515.60552 0 1261800 -515.60552 -515.60552 0.062873126 0.082688548 0.50724581 -0.40131498 -515.60552 0 1261900 -515.60552 -515.60552 0.040302017 0.077123166 -0.016527103 0.060309988 -515.60552 0 1262000 -515.60552 -515.60552 -8.8930021e-05 -0.00038774376 -0.00028869296 0.00040964665 -515.60552 0 1262060 -515.60552 -515.60552 2.2898736e-05 0.00036664593 -0.00012228121 -0.00017566852 -515.60552 0 Loop time of 1.01449 on 1 procs for 979 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.592386773 -515.605519308 -515.605519308 Force two-norm initial, final = 1.70507 3.42319e-07 Force max component initial, final = 1.63138 2.90021e-07 Final line search alpha, max atom move = 1 2.90021e-07 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84054 | 0.84054 | 0.84054 | 0.0 | 82.85 Neigh | 0.058589 | 0.058589 | 0.058589 | 0.0 | 5.78 Comm | 0.03004 | 0.03004 | 0.03004 | 0.0 | 2.96 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.10 Other | | 0.08407 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1262060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262060 -515.73033 -515.73033 -672.58896 -67.542446 36.244327 -1986.4688 -515.73033 0 1262100 -515.74192 -515.74192 -28.73864 -95.972659 -50.058996 59.815735 -515.74192 0 1262200 -515.74273 -515.74273 -4.4734652 1.5706951 -14.274871 -0.71622004 -515.74273 0 1262300 -515.74275 -515.74275 1.0074187 -1.6025268 0.58274178 4.0420412 -515.74275 0 1262400 -515.74275 -515.74275 -0.479085 -0.76178276 -0.41384817 -0.26162408 -515.74275 0 1262500 -515.74275 -515.74275 0.0017394194 0.0014340764 1.4628881e-06 0.0037827189 -515.74275 0 1262600 -515.74275 -515.74275 1.0572645e-05 0.00011499771 -8.5415721e-05 2.1359456e-06 -515.74275 0 1262610 -515.74275 -515.74275 -3.9769044e-05 -5.5548877e-05 1.4627564e-05 -7.838582e-05 -515.74275 0 Loop time of 0.574934 on 1 procs for 550 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.730325659 -515.74275231 -515.74275231 Force two-norm initial, final = 1.64711 1.63711e-07 Force max component initial, final = 1.57156 6.20234e-08 Final line search alpha, max atom move = 1 6.20234e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4611 | 0.4611 | 0.4611 | 0.0 | 80.20 Neigh | 0.050432 | 0.050432 | 0.050432 | 0.0 | 8.77 Comm | 0.017806 | 0.017806 | 0.017806 | 0.0 | 3.10 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.09 Other | | 0.04495 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 116 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262610 -515.86276 -515.86276 -660.52173 -206.9083 56.592352 -1831.2492 -515.86276 0 1262700 -515.87331 -515.87331 -187.64421 -183.03054 -221.46113 -158.44095 -515.87331 0 1262800 -515.87342 -515.87342 0.92050212 -2.267185 2.8376586 2.1910328 -515.87342 0 1262900 -515.87343 -515.87343 -1.7796343 1.0241963 -1.5073319 -4.8557673 -515.87343 0 1263000 -515.87343 -515.87343 0.073932246 0.20908623 0.54712479 -0.53441429 -515.87343 0 1263093 -515.87343 -515.87343 3.1338399e-05 0.0029429549 0.0015710496 -0.0044199893 -515.87343 0 Loop time of 0.503927 on 1 procs for 483 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 = -515.86275649 -515.87342629 -515.87342629 Force two-norm initial, final = 1.52946 9.62331e-06 Force max component initial, final = 1.44805 3.49556e-06 Final line search alpha, max atom move = 1 3.49556e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40515 | 0.40515 | 0.40515 | 0.0 | 80.40 Neigh | 0.041474 | 0.041474 | 0.041474 | 0.0 | 8.23 Comm | 0.016195 | 0.016195 | 0.016195 | 0.0 | 3.21 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.10 Other | | 0.04054 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1263093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263093 -515.97737 -515.97737 -536.6669 -268.94885 159.49444 -1500.5463 -515.97737 0 1263100 -515.98224 -515.98224 -206.4332 -289.11339 -145.95992 -184.22627 -515.98224 0 1263200 -515.9845 -515.9845 -6.5222247 -20.70572 -0.36864899 1.5076944 -515.9845 0 1263300 -515.98454 -515.98454 -0.25912447 -0.44020741 -0.20078981 -0.13637618 -515.98454 0 1263400 -515.98454 -515.98454 0.11981533 -0.022260289 -0.44266019 0.82436645 -515.98454 0 1263500 -515.98454 -515.98454 5.3024284e-06 0.0011671004 0.0024775666 -0.0036287597 -515.98454 0 1263600 -515.98454 -515.98454 2.0041988e-05 4.4621933e-06 1.5904359e-06 5.4073336e-05 -515.98454 0 1263700 -515.98454 -515.98454 -3.8296952e-07 -1.148853e-06 5.9518282e-07 -5.9523843e-07 -515.98454 0 1263706 -515.98454 -515.98454 -9.4304614e-07 -4.6145156e-07 -1.2833623e-06 -1.0843246e-06 -515.98454 0 Loop time of 0.64359 on 1 procs for 613 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 = -515.977367736 -515.984541459 -515.984541459 Force two-norm initial, final = 1.27149 1.39831e-09 Force max component initial, final = 1.18601 1.0139e-09 Final line search alpha, max atom move = 1 1.0139e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52661 | 0.52661 | 0.52661 | 0.0 | 81.82 Neigh | 0.042764 | 0.042764 | 0.042764 | 0.0 | 6.64 Comm | 0.020309 | 0.020309 | 0.020309 | 0.0 | 3.16 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.09 Other | | 0.05315 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1263706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263706 -516.05986 -516.05986 -377.28918 -351.35315 266.02551 -1046.5399 -516.05986 0 1263800 -516.06333 -516.06333 6.0116307 0.97652364 1.0065305 16.051838 -516.06333 0 1263900 -516.06334 -516.06334 0.92211966 -1.280922 0.66374849 3.3835325 -516.06334 0 1264000 -516.06334 -516.06334 -0.19620819 -0.32842413 0.087227465 -0.34742792 -516.06334 0 1264100 -516.06334 -516.06334 -0.11276556 -0.07481355 -0.14141078 -0.12207236 -516.06334 0 1264178 -516.06334 -516.06334 -0.00064972771 0.00049310181 -0.0030708741 0.00062858919 -516.06334 0 Loop time of 0.490512 on 1 procs for 472 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 = -516.059855388 -516.063336897 -516.063336897 Force two-norm initial, final = 0.937747 2.8164e-06 Force max component initial, final = 0.82688 2.42537e-06 Final line search alpha, max atom move = 1 2.42537e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4032 | 0.4032 | 0.4032 | 0.0 | 82.20 Neigh | 0.032116 | 0.032116 | 0.032116 | 0.0 | 6.55 Comm | 0.014642 | 0.014642 | 0.014642 | 0.0 | 2.99 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.09 Other | | 0.04003 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1264178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264178 -516.10144 -516.10144 -195.15313 -429.3391 363.01415 -519.13444 -516.10144 0 1264200 -516.10221 -516.10221 -2.3088742 -2.6064841 44.587458 -48.907596 -516.10221 0 1264300 -516.10232 -516.10232 5.3224922 14.583649 -3.3063399 4.6901674 -516.10232 0 1264400 -516.10233 -516.10233 0.87440538 -0.99415898 3.1615838 0.45579132 -516.10233 0 1264500 -516.10233 -516.10233 0.40540624 0.75311992 -0.71087009 1.1739689 -516.10233 0 1264600 -516.10233 -516.10233 0.016880303 -0.35183724 -0.03367152 0.43614967 -516.10233 0 1264697 -516.10233 -516.10233 0.0037718648 0.00519535 0.00095799596 0.0051622483 -516.10233 0 Loop time of 0.577994 on 1 procs for 519 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 = -516.101441614 -516.102328959 -516.102328959 Force two-norm initial, final = 0.619546 6.63758e-06 Force max component initial, final = 0.410078 4.10413e-06 Final line search alpha, max atom move = 1 4.10413e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.463 | 0.463 | 0.463 | 0.0 | 80.10 Neigh | 0.048128 | 0.048128 | 0.048128 | 0.0 | 8.33 Comm | 0.017735 | 0.017735 | 0.017735 | 0.0 | 3.07 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.09 Other | | 0.04846 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 104 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264697 -516.10169 -516.10169 -13.66084 -478.19119 434.70379 2.5048815 -516.10169 0 1264700 -516.10178 -516.10178 -0.87071211 -1.0780529 -1.2825257 -0.25155776 -516.10178 0 1264800 -516.10178 -516.10178 -0.0023407274 -0.0030453502 -0.002173607 -0.0018032251 -516.10178 0 1264805 -516.10178 -516.10178 8.5126043e-05 0.00033085059 0.00081275209 -0.00088822455 -516.10178 0 Loop time of 0.100352 on 1 procs for 108 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.101694475 -516.101777332 -516.101777332 Force two-norm initial, final = 0.510437 1.58521e-06 Force max component initial, final = 0.377692 7.01543e-07 Final line search alpha, max atom move = 1 7.01543e-07 Iterations, force evaluations = 108 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089255 | 0.089255 | 0.089255 | 0.0 | 88.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026367 | 0.0026367 | 0.0026367 | 0.0 | 2.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.03 Modify | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.10 Other | | 0.00833 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 1264805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264805 -516.06836 -516.06836 142.39263 -481.97393 470.05084 439.10097 -516.06836 0 1264900 -516.06903 -516.06903 -7.4624651 -10.647723 -8.0785316 -3.6611404 -516.06903 0 1265000 -516.06903 -516.06903 0.71934717 0.1189861 0.59756859 1.4414868 -516.06903 0 1265100 -516.06903 -516.06903 0.42436269 0.6003551 0.55341767 0.11931531 -516.06903 0 1265200 -516.06903 -516.06903 -0.0025455733 -0.0022190587 -0.0019614852 -0.0034561759 -516.06903 0 1265300 -516.06903 -516.06903 -0.00082353022 -0.0027414846 -0.0030845636 0.0033554575 -516.06903 0 1265400 -516.06903 -516.06903 -0.00097373548 -0.00011801299 -0.0016388376 -0.0011643558 -516.06903 0 1265500 -516.06903 -516.06903 -2.7548808e-06 2.1524851e-05 -4.3113417e-06 -2.5478151e-05 -516.06903 0 1265600 -516.06903 -516.06903 5.3714031e-08 6.4305832e-09 8.7669998e-08 6.7041512e-08 -516.06903 0 1265662 -516.06903 -516.06903 1.2033867e-09 -4.2544968e-09 8.0590556e-09 -1.9439864e-10 -516.06903 0 Loop time of 0.873736 on 1 procs for 857 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 = -516.068357235 -516.069032659 -516.069032659 Force two-norm initial, final = 0.645708 1.14006e-11 Force max component initial, final = 0.380677 6.3645e-12 Final line search alpha, max atom move = 1 6.3645e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75536 | 0.75536 | 0.75536 | 0.0 | 86.45 Neigh | 0.015929 | 0.015929 | 0.015929 | 0.0 | 1.82 Comm | 0.025039 | 0.025039 | 0.025039 | 0.0 | 2.87 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.10 Other | | 0.07637 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265662 -516.11333 -516.11333 -207.29629 -36.515294 7.3420458 -592.71561 -516.11333 0 1265700 -516.11435 -516.11435 5.532982 -9.3754074 49.492813 -23.51846 -516.11435 0 1265800 -516.11444 -516.11444 29.863497 38.272766 36.98775 14.329974 -516.11444 0 1265900 -516.11444 -516.11444 -1.0609016 -0.36624569 -1.2236666 -1.5927925 -516.11444 0 1266000 -516.11444 -516.11444 1.0385291 0.69286555 0.99838075 1.4243409 -516.11444 0 1266100 -516.11444 -516.11444 0.0014196167 0.0018920678 -0.00051925648 0.0028860387 -516.11444 0 1266200 -516.11444 -516.11444 2.1580989e-05 3.5397817e-05 5.4229454e-06 2.3922205e-05 -516.11444 0 1266300 -516.11444 -516.11444 -2.3145128e-07 -2.3063487e-06 -3.2165331e-06 4.8285279e-06 -516.11444 0 1266317 -516.11444 -516.11444 -8.8626527e-08 -4.280048e-07 1.5038493e-06 -1.3417241e-06 -516.11444 0 Loop time of 0.644175 on 1 procs for 655 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 = -516.113334095 -516.114441706 -516.114441706 Force two-norm initial, final = 0.494666 2.79596e-09 Force max component initial, final = 0.468182 1.18767e-09 Final line search alpha, max atom move = 1 1.18767e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54297 | 0.54297 | 0.54297 | 0.0 | 84.29 Neigh | 0.029052 | 0.029052 | 0.029052 | 0.0 | 4.51 Comm | 0.018524 | 0.018524 | 0.018524 | 0.0 | 2.88 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.10 Other | | 0.05289 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 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 : 1266317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266317 -516.06489 -516.06489 232.59446 -464.50732 505.8032 656.48752 -516.06489 0 1266400 -516.06625 -516.06625 8.290303 9.1055794 0.81729719 14.948033 -516.06625 0 1266500 -516.06625 -516.06625 3.3562062 2.490875 4.8396843 2.7380592 -516.06625 0 1266600 -516.06625 -516.06625 1.2988831 0.60332229 1.2990337 1.9942934 -516.06625 0 1266700 -516.06625 -516.06625 -0.10168727 -0.12097602 -0.12875035 -0.055335444 -516.06625 0 1266800 -516.06625 -516.06625 -0.004342887 -0.0066419704 -0.01490881 0.0085221195 -516.06625 0 1266841 -516.06625 -516.06625 0.0011256274 0.0012573406 0.0012928082 0.00082673337 -516.06625 0 Loop time of 0.546625 on 1 procs for 524 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 = -516.064888845 -516.066251922 -516.066251922 Force two-norm initial, final = 0.770337 1.92479e-06 Force max component initial, final = 0.518492 1.021e-06 Final line search alpha, max atom move = 1 1.021e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46191 | 0.46191 | 0.46191 | 0.0 | 84.50 Neigh | 0.022322 | 0.022322 | 0.022322 | 0.0 | 4.08 Comm | 0.015653 | 0.015653 | 0.015653 | 0.0 | 2.86 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.10 Other | | 0.04609 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266841 -516.00467 -516.00467 310.31201 -377.30925 471.07643 837.16885 -516.00467 0 1266900 -516.00668 -516.00668 -5.0176184 -34.802213 -1.8011938 21.550551 -516.00668 0 1267000 -516.00675 -516.00675 1.2973493 0.72233383 2.0500696 1.1196445 -516.00675 0 1267095 -516.00675 -516.00675 -0.019855496 0.07713979 -0.0083943557 -0.12831192 -516.00675 0 Loop time of 0.26061 on 1 procs for 254 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.004667356 -516.006753592 -516.006753592 Force two-norm initial, final = 0.844223 0.000119018 Force max component initial, final = 0.661281 0.000101346 Final line search alpha, max atom move = 1 0.000101346 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20811 | 0.20811 | 0.20811 | 0.0 | 79.85 Neigh | 0.023785 | 0.023785 | 0.023785 | 0.0 | 9.13 Comm | 0.0080485 | 0.0080485 | 0.0080485 | 0.0 | 3.09 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.09 Other | | 0.02036 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1267095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267095 -515.94416 -515.94416 348.99891 -254.62931 412.95648 888.66957 -515.94416 0 1267100 -515.94565 -515.94565 -407.82843 -522.87691 -225.5442 -475.06419 -515.94565 0 1267200 -515.9464 -515.9464 8.1030841 4.0359919 -3.7099138 23.983174 -515.9464 0 1267300 -515.94643 -515.94643 -0.19728003 -0.13426595 -1.3968097 0.93923554 -515.94643 0 1267400 -515.94643 -515.94643 -0.3330796 -0.44159915 -0.2673055 -0.29033414 -515.94643 0 1267500 -515.94643 -515.94643 0.018598805 0.10816625 -0.0067069921 -0.045662844 -515.94643 0 1267561 -515.94643 -515.94643 -0.0088666645 -0.011347532 0.0063731615 -0.021625623 -515.94643 0 Loop time of 0.504128 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 = -515.944159174 -515.946428468 -515.946428468 Force two-norm initial, final = 0.831959 2.02491e-05 Force max component initial, final = 0.702087 1.70842e-05 Final line search alpha, max atom move = 1 1.70842e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40268 | 0.40268 | 0.40268 | 0.0 | 79.88 Neigh | 0.044358 | 0.044358 | 0.044358 | 0.0 | 8.80 Comm | 0.015646 | 0.015646 | 0.015646 | 0.0 | 3.10 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.09 Other | | 0.04085 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1267561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267561 -515.89144 -515.89144 360.34574 -103.75283 342.4485 842.34153 -515.89144 0 1267600 -515.89327 -515.89327 5.1575842 1.8995173 -7.7391958 21.312431 -515.89327 0 1267700 -515.89342 -515.89342 -0.33161978 -0.35295301 -0.53737219 -0.10453415 -515.89342 0 1267800 -515.89342 -515.89342 0.084732722 0.13711739 0.065369901 0.051710874 -515.89342 0 1267900 -515.89342 -515.89342 0.30702648 0.65988304 0.10655955 0.15463686 -515.89342 0 1268000 -515.89342 -515.89342 -0.10176816 -0.022894407 -0.29633406 0.013923981 -515.89342 0 1268100 -515.89342 -515.89342 0.0004034849 0.0024540407 0.0050563905 -0.0062999765 -515.89342 0 1268124 -515.89342 -515.89342 0.0002254927 -0.00063301638 -0.002928892 0.0042383865 -515.89342 0 Loop time of 0.55557 on 1 procs for 563 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.891437234 -515.89341701 -515.89341701 Force two-norm initial, final = 0.753447 5.29435e-06 Force max component initial, final = 0.665623 3.34911e-06 Final line search alpha, max atom move = 1 3.34911e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47561 | 0.47561 | 0.47561 | 0.0 | 85.61 Neigh | 0.018569 | 0.018569 | 0.018569 | 0.0 | 3.34 Comm | 0.015318 | 0.015318 | 0.015318 | 0.0 | 2.76 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.09 Other | | 0.04545 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268124 -515.85191 -515.85191 319.64326 -8.896715 258.12479 709.70171 -515.85191 0 1268200 -515.85325 -515.85325 -3.1576249 -8.6350584 -2.4959758 1.6581595 -515.85325 0 1268300 -515.85326 -515.85326 -0.17604918 3.4706521 -4.2066129 0.20781336 -515.85326 0 1268400 -515.85326 -515.85326 -1.1025533 -1.8706369 -0.054716355 -1.3823067 -515.85326 0 1268500 -515.85326 -515.85326 0.24894014 0.14608719 0.33611735 0.26461587 -515.85326 0 1268600 -515.85326 -515.85326 0.0082087441 0.0053706372 0.0080880869 0.011167508 -515.85326 0 1268696 -515.85326 -515.85326 1.2957262e-05 4.3248197e-05 4.9719128e-05 -5.4095537e-05 -515.85326 0 Loop time of 0.584895 on 1 procs for 572 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851912232 -515.853262312 -515.853262312 Force two-norm initial, final = 0.620966 1.68459e-07 Force max component initial, final = 0.560933 4.27555e-08 Final line search alpha, max atom move = 1 4.27555e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48864 | 0.48864 | 0.48864 | 0.0 | 83.54 Neigh | 0.030878 | 0.030878 | 0.030878 | 0.0 | 5.28 Comm | 0.017054 | 0.017054 | 0.017054 | 0.0 | 2.92 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.10 Other | | 0.04767 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268696 -515.82619 -515.82619 202.62526 -54.735702 161.29952 501.31198 -515.82619 0 1268700 -515.82638 -515.82638 -317.79048 -496.8681 -638.72184 182.2185 -515.82638 0 1268800 -515.82681 -515.82681 -3.0453198 -0.59927607 -4.5751946 -3.9614888 -515.82681 0 1268900 -515.82681 -515.82681 0.17565486 -0.56759716 0.63355 0.46101174 -515.82681 0 1269000 -515.82681 -515.82681 -0.49010674 -0.16516417 -0.76416895 -0.5409871 -515.82681 0 1269100 -515.82681 -515.82681 0.00019972039 0.0018761401 0.00067228258 -0.0019492615 -515.82681 0 1269200 -515.82681 -515.82681 -0.0014930556 -0.0016492862 -0.0017364789 -0.0010934016 -515.82681 0 1269220 -515.82681 -515.82681 -0.00027207898 -0.0001491002 -0.00030759206 -0.00035954469 -515.82681 0 Loop time of 0.516519 on 1 procs for 524 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 = -515.82618969 -515.826809418 -515.826809418 Force two-norm initial, final = 0.433112 3.97795e-07 Force max component initial, final = 0.396303 2.84224e-07 Final line search alpha, max atom move = 1 2.84224e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43787 | 0.43787 | 0.43787 | 0.0 | 84.77 Neigh | 0.020166 | 0.020166 | 0.020166 | 0.0 | 3.90 Comm | 0.015038 | 0.015038 | 0.015038 | 0.0 | 2.91 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.10 Other | | 0.04282 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1269220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269220 -515.81267 -515.81267 100.75657 -60.909803 74.769794 288.40973 -515.81267 0 1269300 -515.81284 -515.81284 -13.84106 -24.699091 -6.4717205 -10.352367 -515.81284 0 1269400 -515.81284 -515.81284 -0.97225192 -1.0620812 -0.40936217 -1.4453124 -515.81284 0 1269500 -515.81284 -515.81284 -0.37890369 -0.83141232 -0.10035143 -0.2049473 -515.81284 0 1269600 -515.81284 -515.81284 -0.035054506 0.33563384 -0.16385757 -0.27693978 -515.81284 0 1269700 -515.81284 -515.81284 -0.00070412978 -0.0004369816 -0.0011481444 -0.00052726338 -515.81284 0 1269794 -515.81284 -515.81284 -2.816249e-06 -9.0226183e-06 2.4063949e-06 -1.8325236e-06 -515.81284 0 Loop time of 0.553801 on 1 procs for 574 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 = -515.812674296 -515.812839634 -515.812839634 Force two-norm initial, final = 0.245853 7.86114e-09 Force max component initial, final = 0.228025 7.1342e-09 Final line search alpha, max atom move = 1 7.1342e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4797 | 0.4797 | 0.4797 | 0.0 | 86.62 Neigh | 0.01286 | 0.01286 | 0.01286 | 0.0 | 2.32 Comm | 0.01504 | 0.01504 | 0.01504 | 0.0 | 2.72 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.10 Other | | 0.04558 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269794 -515.81144 -515.81144 43.305885 32.787852 -1.9782731 99.108077 -515.81144 0 1269800 -515.81144 -515.81144 8.8328197 2.2009071 14.073751 10.223801 -515.81144 0 1269900 -515.81145 -515.81145 0.46797814 0.31668933 1.7766027 -0.68935764 -515.81145 0 1270000 -515.81145 -515.81145 -0.16734468 -0.72649566 0.13491604 0.089545585 -515.81145 0 1270100 -515.81145 -515.81145 0.041067228 0.067239274 -0.096320261 0.15228267 -515.81145 0 1270200 -515.81145 -515.81145 -0.11797604 -0.17316976 -0.02730713 -0.15345124 -515.81145 0 1270245 -515.81145 -515.81145 -7.1366207e-06 -1.8493799e-05 -0.00013713834 0.00013422228 -515.81145 0 Loop time of 0.441169 on 1 procs for 451 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 = -515.811436068 -515.811447474 -515.811447474 Force two-norm initial, final = 0.0832641 1.42284e-06 Force max component initial, final = 0.0783628 3.24052e-07 Final line search alpha, max atom move = 1 3.24052e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38758 | 0.38758 | 0.38758 | 0.0 | 87.85 Neigh | 0.0038908 | 0.0038908 | 0.0038908 | 0.0 | 0.88 Comm | 0.01182 | 0.01182 | 0.01182 | 0.0 | 2.68 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.10 Other | | 0.03734 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270245 -515.82223 -515.82223 -10.140312 125.19811 -75.764788 -79.854261 -515.82223 0 1270300 -515.82233 -515.82233 2.3850649 3.0683989 2.6454195 1.4413764 -515.82233 0 1270400 -515.82233 -515.82233 -0.10175358 0.13158518 -0.082907525 -0.35393839 -515.82233 0 1270433 -515.82233 -515.82233 -0.023666807 -0.016558938 -0.020061665 -0.034379819 -515.82233 0 Loop time of 0.224633 on 1 procs for 188 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 = -515.822230855 -515.822331413 -515.822331413 Force two-norm initial, final = 0.143422 3.56235e-05 Force max component initial, final = 0.0989942 2.71846e-05 Final line search alpha, max atom move = 1 2.71846e-05 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18827 | 0.18827 | 0.18827 | 0.0 | 83.81 Neigh | 0.010123 | 0.010123 | 0.010123 | 0.0 | 4.51 Comm | 0.0064313 | 0.0064313 | 0.0064313 | 0.0 | 2.86 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.02 Modify | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.10 Other | | 0.01955 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270433 -515.84547 -515.84547 -131.54024 44.77871 -158.1484 -281.25104 -515.84547 0 1270500 -515.84595 -515.84595 1.6741327 6.2914549 -2.4919015 1.2228446 -515.84595 0 1270600 -515.84595 -515.84595 0.43390691 0.87616094 0.36328464 0.062275142 -515.84595 0 1270700 -515.84595 -515.84595 0.060496058 0.051916217 0.077591364 0.051980592 -515.84595 0 1270781 -515.84595 -515.84595 -0.0012099519 -0.0005607132 -0.0013193373 -0.0017498051 -515.84595 0 Loop time of 0.347634 on 1 procs for 348 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 = -515.845465612 -515.84595332 -515.84595332 Force two-norm initial, final = 0.281768 2.34776e-06 Force max component initial, final = 0.222382 1.38355e-06 Final line search alpha, max atom move = 1 1.38355e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2994 | 0.2994 | 0.2994 | 0.0 | 86.13 Neigh | 0.008882 | 0.008882 | 0.008882 | 0.0 | 2.56 Comm | 0.0095899 | 0.0095899 | 0.0095899 | 0.0 | 2.76 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.10 Other | | 0.02936 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1270781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270781 -515.88194 -515.88194 -239.31022 14.419088 -254.94428 -477.40547 -515.88194 0 1270800 -515.88296 -515.88296 -69.250585 -30.407245 15.682069 -193.02658 -515.88296 0 1270900 -515.88308 -515.88308 2.1338373 -0.43001715 8.0778414 -1.2463124 -515.88308 0 1271000 -515.88308 -515.88308 -1.0554596 -1.1350601 -1.6650784 -0.36624036 -515.88308 0 1271100 -515.88308 -515.88308 0.024923909 0.026172263 0.023983014 0.02461645 -515.88308 0 1271200 -515.88308 -515.88308 -0.0068226044 -0.0048329128 -0.0083968521 -0.0072380485 -515.88308 0 1271203 -515.88308 -515.88308 0.0020624682 0.0025835589 0.0027929657 0.00081088011 -515.88308 0 Loop time of 0.449224 on 1 procs for 422 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.881943247 -515.883081595 -515.883081595 Force two-norm initial, final = 0.458279 3.13166e-06 Force max component initial, final = 0.377444 2.20784e-06 Final line search alpha, max atom move = 1 2.20784e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36929 | 0.36929 | 0.36929 | 0.0 | 82.21 Neigh | 0.029129 | 0.029129 | 0.029129 | 0.0 | 6.48 Comm | 0.013529 | 0.013529 | 0.013529 | 0.0 | 3.01 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.09 Other | | 0.03677 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1271203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271203 -515.92941 -515.92941 -219.44447 173.96359 -310.48343 -521.81355 -515.92941 0 1271300 -515.93085 -515.93085 -1.294276 -3.3782451 0.87994123 -1.3845243 -515.93085 0 1271400 -515.93085 -515.93085 -1.098258 -0.45370566 -1.2379687 -1.6030995 -515.93085 0 1271500 -515.93085 -515.93085 -1.5630099 -1.8626288 0.60947638 -3.4358774 -515.93085 0 1271600 -515.93085 -515.93085 0.11938939 -0.49063847 0.81531749 0.033489156 -515.93085 0 1271700 -515.93085 -515.93085 0.017636256 0.013112986 0.022598712 0.017197068 -515.93085 0 1271754 -515.93085 -515.93085 -0.0010179348 -0.00017098394 -0.002944887 6.2066495e-05 -515.93085 0 Loop time of 0.552652 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 = -515.929412362 -515.930848282 -515.930848282 Force two-norm initial, final = 0.532113 3.21816e-06 Force max component initial, final = 0.412482 2.32764e-06 Final line search alpha, max atom move = 1 2.32764e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47092 | 0.47092 | 0.47092 | 0.0 | 85.21 Neigh | 0.018859 | 0.018859 | 0.018859 | 0.0 | 3.41 Comm | 0.015869 | 0.015869 | 0.015869 | 0.0 | 2.87 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.10 Other | | 0.04638 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1271754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271754 -515.98132 -515.98132 -179.62141 311.40785 -359.12152 -491.15056 -515.98132 0 1271800 -515.98269 -515.98269 9.9865374 73.330247 17.436278 -60.806912 -515.98269 0 1271900 -515.98275 -515.98275 -0.28707724 -1.1618873 -1.4618242 1.7624799 -515.98275 0 1272000 -515.98275 -515.98275 0.062434294 0.17974708 -0.01260514 0.020160938 -515.98275 0 1272100 -515.98275 -515.98275 0.014383361 -0.087453289 0.038938008 0.091665365 -515.98275 0 1272200 -515.98275 -515.98275 6.4796871e-07 6.8131607e-06 -7.4703466e-05 6.9834211e-05 -515.98275 0 1272208 -515.98275 -515.98275 -3.8927243e-05 -0.00012474283 4.6096648e-05 -3.8135545e-05 -515.98275 0 Loop time of 0.474462 on 1 procs for 454 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 = -515.981318251 -515.982751572 -515.982751572 Force two-norm initial, final = 0.570997 1.0968e-07 Force max component initial, final = 0.388179 9.85602e-08 Final line search alpha, max atom move = 1 9.85602e-08 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39844 | 0.39844 | 0.39844 | 0.0 | 83.98 Neigh | 0.022628 | 0.022628 | 0.022628 | 0.0 | 4.77 Comm | 0.013636 | 0.013636 | 0.013636 | 0.0 | 2.87 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.09 Other | | 0.03921 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272208 -516.02928 -516.02928 -128.89339 414.89545 -399.53477 -402.04085 -516.02928 0 1272300 -516.03034 -516.03034 6.4095744 32.248813 -5.5471568 -7.4729334 -516.03034 0 1272400 -516.03035 -516.03035 -1.444698 -2.5163063 -1.3216542 -0.49613348 -516.03035 0 1272500 -516.03035 -516.03035 -0.25499706 -1.0673561 -0.52429902 0.82666394 -516.03035 0 1272600 -516.03035 -516.03035 0.077843217 0.16260298 0.017302706 0.053623966 -516.03035 0 1272700 -516.03035 -516.03035 0.071035625 -0.19283445 -0.022130055 0.42807138 -516.03035 0 1272722 -516.03035 -516.03035 -0.039401369 -0.047059963 -0.041636165 -0.029507979 -516.03035 0 Loop time of 0.51407 on 1 procs for 514 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 = -516.029281142 -516.030349339 -516.030349339 Force two-norm initial, final = 0.578188 6.76494e-05 Force max component initial, final = 0.327864 3.71767e-05 Final line search alpha, max atom move = 1 3.71767e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43794 | 0.43794 | 0.43794 | 0.0 | 85.19 Neigh | 0.018244 | 0.018244 | 0.018244 | 0.0 | 3.55 Comm | 0.014469 | 0.014469 | 0.014469 | 0.0 | 2.81 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.10 Other | | 0.04282 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272722 -516.06254 -516.06254 -103.86309 449.94833 -433.74067 -327.79694 -516.06254 0 1272800 -516.06317 -516.06317 16.468631 5.0216861 17.118505 27.265702 -516.06317 0 1272900 -516.06317 -516.06317 1.2837631 -0.040362098 2.2733643 1.6182869 -516.06317 0 1273000 -516.06317 -516.06317 0.92641508 0.51320775 2.6563791 -0.39034158 -516.06317 0 1273100 -516.06317 -516.06317 0.18287245 0.26206907 0.18405793 0.10249034 -516.06317 0 1273200 -516.06317 -516.06317 0.13461561 0.09584358 0.16881916 0.1391841 -516.06317 0 1273300 -516.06317 -516.06317 -0.00037371435 -0.010587932 0.0093479957 0.00011879354 -516.06317 0 1273400 -516.06317 -516.06317 -0.00040028684 -0.00040408805 -0.00031150797 -0.00048526449 -516.06317 0 1273410 -516.06317 -516.06317 5.6450892e-06 -4.3181144e-05 -4.1448451e-06 6.4261257e-05 -516.06317 0 Loop time of 0.697662 on 1 procs for 688 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.062539734 -516.063170909 -516.063170909 Force two-norm initial, final = 0.56909 8.24545e-08 Force max component initial, final = 0.35553 5.07789e-08 Final line search alpha, max atom move = 1 5.07789e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59709 | 0.59709 | 0.59709 | 0.0 | 85.58 Neigh | 0.020825 | 0.020825 | 0.020825 | 0.0 | 2.98 Comm | 0.019487 | 0.019487 | 0.019487 | 0.0 | 2.79 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.10 Other | | 0.05946 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273410 -516.07163 -516.07163 -27.30505 456.10408 -436.14643 -101.8728 -516.07163 0 1273500 -516.07175 -516.07175 -0.073735191 0.18090376 -0.83245569 0.43034635 -516.07175 0 1273600 -516.07175 -516.07175 -0.056474732 0.020950376 -0.17621359 -0.014160982 -516.07175 0 1273666 -516.07175 -516.07175 0.0010957319 0.0011639087 0.0015302637 0.0005930233 -516.07175 0 Loop time of 0.251581 on 1 procs for 256 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.071627602 -516.071747566 -516.071747566 Force two-norm initial, final = 0.505872 2.72693e-06 Force max component initial, final = 0.360364 1.20928e-06 Final line search alpha, max atom move = 1 1.20928e-06 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21488 | 0.21488 | 0.21488 | 0.0 | 85.41 Neigh | 0.0082037 | 0.0082037 | 0.0082037 | 0.0 | 3.26 Comm | 0.00752 | 0.00752 | 0.00752 | 0.0 | 2.99 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.10 Other | | 0.02071 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1273666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273666 -516.04715 -516.04715 55.32676 403.50122 -414.8037 177.28275 -516.04715 0 1273700 -516.04746 -516.04746 -6.0761037 -9.1247991 -4.6751532 -4.4283589 -516.04746 0 1273800 -516.04747 -516.04747 -0.69248182 -0.79680869 -0.85689821 -0.42373856 -516.04747 0 1273900 -516.04747 -516.04747 0.053315161 0.13102694 -0.0055578006 0.034476346 -516.04747 0 Loop time of 0.21895 on 1 procs for 234 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 = -516.047152947 -516.047468918 -516.047468918 Force two-norm initial, final = 0.48568 0.00010747 Force max component initial, final = 0.327726 0.000103507 Final line search alpha, max atom move = 1 0.000103507 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18583 | 0.18583 | 0.18583 | 0.0 | 84.87 Neigh | 0.0095618 | 0.0095618 | 0.0095618 | 0.0 | 4.37 Comm | 0.0061433 | 0.0061433 | 0.0061433 | 0.0 | 2.81 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.09 Other | | 0.01717 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1273900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273900 -515.98438 -515.98438 189.89244 331.85212 -360.628 598.45321 -515.98438 0 1274000 -515.98628 -515.98628 1.9252182 -7.4862773 7.058871 6.203061 -515.98628 0 1274100 -515.98628 -515.98628 0.32699961 -0.070258536 -0.57504369 1.6263011 -515.98628 0 1274200 -515.98628 -515.98628 -0.97634973 -1.4386564 -0.36197531 -1.1284175 -515.98628 0 1274300 -515.98628 -515.98628 -0.090724227 -0.075301344 -0.073267129 -0.12360421 -515.98628 0 1274400 -515.98628 -515.98628 -0.00043087398 -0.0004144985 -0.00040742881 -0.00047069463 -515.98628 0 1274476 -515.98628 -515.98628 -1.4142029e-05 -1.3850377e-05 -1.2451527e-05 -1.6124184e-05 -515.98628 0 Loop time of 0.571634 on 1 procs for 576 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 = -515.984378388 -515.986280593 -515.986280593 Force two-norm initial, final = 0.650022 1.95029e-08 Force max component initial, final = 0.472843 1.27389e-08 Final line search alpha, max atom move = 1 1.27389e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48337 | 0.48337 | 0.48337 | 0.0 | 84.56 Neigh | 0.023932 | 0.023932 | 0.023932 | 0.0 | 4.19 Comm | 0.016035 | 0.016035 | 0.016035 | 0.0 | 2.81 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.09 Other | | 0.04769 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274476 -515.88646 -515.88646 388.93725 268.73318 -266.54437 1164.6229 -515.88646 0 1274500 -515.89145 -515.89145 -169.05575 -162.78235 -260.21157 -84.173323 -515.89145 0 1274600 -515.89183 -515.89183 1.1689256 2.5409695 2.3085387 -1.3427315 -515.89183 0 1274700 -515.89183 -515.89183 1.9789804 0.43266447 3.0590583 2.4452184 -515.89183 0 1274800 -515.89184 -515.89184 0.25924274 0.92917746 0.39799749 -0.54944674 -515.89184 0 1274900 -515.89184 -515.89184 0.025548462 -0.023588708 -0.067609885 0.16784398 -515.89184 0 1275000 -515.89184 -515.89184 -0.00049592361 -0.0046435841 -0.0053113778 0.008467191 -515.89184 0 1275100 -515.89184 -515.89184 0.00071311685 0.00099368968 0.0041812835 -0.0030356226 -515.89184 0 1275180 -515.89184 -515.89184 -5.7749224e-06 0.00012332647 0.00062537814 -0.00076602938 -515.89184 0 Loop time of 0.701703 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.886460174 -515.89183577 -515.89183577 Force two-norm initial, final = 1.03372 7.943e-07 Force max component initial, final = 0.920309 6.05258e-07 Final line search alpha, max atom move = 1 6.05258e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57957 | 0.57957 | 0.57957 | 0.0 | 82.59 Neigh | 0.043749 | 0.043749 | 0.043749 | 0.0 | 6.23 Comm | 0.020471 | 0.020471 | 0.020471 | 0.0 | 2.92 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.10 Other | | 0.05706 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1275180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275180 -515.76478 -515.76478 553.25566 193.68021 -160.6473 1626.7341 -515.76478 0 1275200 -515.77321 -515.77321 184.94145 55.318418 306.24238 193.26356 -515.77321 0 1275300 -515.77411 -515.77411 -6.3572278 -28.433518 39.918868 -30.557034 -515.77411 0 1275400 -515.77414 -515.77414 0.87785384 2.6013535 -0.2757145 0.30792247 -515.77414 0 1275500 -515.77414 -515.77414 -0.43449565 -0.69507084 0.45618833 -1.0646044 -515.77414 0 1275600 -515.77414 -515.77414 -0.37416039 -0.82209433 -0.30033468 -5.2150522e-05 -515.77414 0 1275700 -515.77414 -515.77414 0.0070352794 0.021957163 0.056195883 -0.057047208 -515.77414 0 1275800 -515.77414 -515.77414 -0.0023851575 0.0024243041 -0.015874331 0.0062945542 -515.77414 0 1275849 -515.77414 -515.77414 0.007724419 0.029517551 0.0020930652 -0.0084373591 -515.77414 0 Loop time of 0.701659 on 1 procs for 669 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.764782482 -515.774140045 -515.774140045 Force two-norm initial, final = 1.38539 2.49402e-05 Force max component initial, final = 1.28584 2.33433e-05 Final line search alpha, max atom move = 1 2.33433e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57535 | 0.57535 | 0.57535 | 0.0 | 82.00 Neigh | 0.050045 | 0.050045 | 0.050045 | 0.0 | 7.13 Comm | 0.020693 | 0.020693 | 0.020693 | 0.0 | 2.95 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.10 Other | | 0.05476 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1275849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275849 -515.63356 -515.63356 652.75586 135.23346 -69.471275 1892.5054 -515.63356 0 1275900 -515.64485 -515.64485 148.84799 227.06143 133.33605 86.146495 -515.64485 0 1276000 -515.64526 -515.64526 4.6872737 18.663645 -4.0826113 -0.5192126 -515.64526 0 1276100 -515.64527 -515.64527 0.40965063 0.68561453 -0.25603319 0.79937057 -515.64527 0 1276200 -515.64527 -515.64527 0.097266204 0.17545283 0.10685113 0.0094946519 -515.64527 0 1276300 -515.64527 -515.64527 0.0006919886 0.0010316463 0.00082036414 0.00022395539 -515.64527 0 1276400 -515.64527 -515.64527 3.2341901e-07 3.7396622e-07 6.3812713e-07 -4.183633e-08 -515.64527 0 1276481 -515.64527 -515.64527 -8.2011864e-09 2.5858889e-09 2.45547e-09 -2.9644918e-08 -515.64527 0 Loop time of 0.648424 on 1 procs for 632 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 = -515.63355599 -515.645268153 -515.645268153 Force two-norm initial, final = 1.59599 2.65641e-11 Force max component initial, final = 1.49652 2.34394e-11 Final line search alpha, max atom move = 1 2.34394e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54028 | 0.54028 | 0.54028 | 0.0 | 83.32 Neigh | 0.03623 | 0.03623 | 0.03623 | 0.0 | 5.59 Comm | 0.018608 | 0.018608 | 0.018608 | 0.0 | 2.87 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.09 Other | | 0.05259 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276481 -515.50247 -515.50247 646.25171 -7.0106538 -48.806492 1994.5723 -515.50247 0 1276500 -515.51344 -515.51344 -17.419789 -25.968251 -57.274754 30.983638 -515.51344 0 1276600 -515.51489 -515.51489 3.9368453 6.0028574 4.6571908 1.1504878 -515.51489 0 1276700 -515.5149 -515.5149 1.9685921 6.1574841 2.0802052 -2.3319132 -515.5149 0 1276800 -515.5149 -515.5149 1.044424 2.565807 0.41703437 0.15043069 -515.5149 0 1276900 -515.5149 -515.5149 -0.20471174 -0.088684095 -0.61168977 0.086238637 -515.5149 0 1277000 -515.5149 -515.5149 -0.042307513 -0.025970838 -0.019976279 -0.080975422 -515.5149 0 1277100 -515.5149 -515.5149 -0.067310218 0.017123988 -0.18589077 -0.033163868 -515.5149 0 1277200 -515.5149 -515.5149 7.7378807e-06 0.00034709218 -0.0026769217 0.0023530431 -515.5149 0 1277300 -515.5149 -515.5149 -4.5759918e-05 -6.0005675e-05 -5.8834817e-05 -1.8439263e-05 -515.5149 0 1277400 -515.5149 -515.5149 -1.4994206e-07 -1.1702924e-07 -1.6273447e-07 -1.7006247e-07 -515.5149 0 1277404 -515.5149 -515.5149 2.3701757e-08 1.1858595e-07 1.2533737e-07 -1.7281805e-07 -515.5149 0 Loop time of 0.920697 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 = -515.502466199 -515.514901347 -515.514901347 Force two-norm initial, final = 1.67367 1.94213e-10 Force max component initial, final = 1.57795 1.36703e-10 Final line search alpha, max atom move = 1 1.36703e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78402 | 0.78402 | 0.78402 | 0.0 | 85.15 Neigh | 0.033525 | 0.033525 | 0.033525 | 0.0 | 3.64 Comm | 0.02613 | 0.02613 | 0.02613 | 0.0 | 2.84 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.10 Other | | 0.0759 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 1277404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277404 -515.37832 -515.37832 665.55259 -24.828376 16.042287 2005.4439 -515.37832 0 1277500 -515.3905 -515.3905 111.7769 202.36941 4.2232308 128.73805 -515.3905 0 1277600 -515.39054 -515.39054 -4.1366744 -3.4428242 -1.9576282 -7.0095709 -515.39054 0 1277700 -515.39055 -515.39055 -4.6223533 -4.0292373 -4.2552816 -5.5825409 -515.39055 0 1277800 -515.39055 -515.39055 -0.067497113 -0.1082699 0.42619482 -0.52041626 -515.39055 0 1277900 -515.39055 -515.39055 -0.026626168 -0.029035929 -0.0040223152 -0.04682026 -515.39055 0 1278000 -515.39055 -515.39055 -0.00027008856 -0.00031554676 -0.0004079562 -8.6762731e-05 -515.39055 0 1278041 -515.39055 -515.39055 1.1377403e-05 1.939678e-05 2.1632954e-05 -6.8975257e-06 -515.39055 0 Loop time of 0.634321 on 1 procs for 637 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 = -515.378316966 -515.39054631 -515.39054631 Force two-norm initial, final = 1.67937 4.48041e-08 Force max component initial, final = 1.58728 1.71298e-08 Final line search alpha, max atom move = 1 1.71298e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52227 | 0.52227 | 0.52227 | 0.0 | 82.34 Neigh | 0.043271 | 0.043271 | 0.043271 | 0.0 | 6.82 Comm | 0.018586 | 0.018586 | 0.018586 | 0.0 | 2.93 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.09 Other | | 0.04949 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 99 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278041 -515.26622 -515.26622 576.70967 -144.48699 12.23533 1862.3807 -515.26622 0 1278100 -515.27639 -515.27639 135.01369 46.566283 190.24079 168.23398 -515.27639 0 1278200 -515.27658 -515.27658 -1.3045922 -2.4048797 -1.1579563 -0.35094049 -515.27658 0 1278300 -515.27659 -515.27659 0.93295427 0.10952974 1.9412793 0.74805374 -515.27659 0 1278349 -515.27659 -515.27659 -0.042095463 -0.10602554 -0.044457038 0.024196192 -515.27659 0 Loop time of 0.358422 on 1 procs for 308 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 = -515.266220741 -515.276587326 -515.276587326 Force two-norm initial, final = 1.56182 0.000102922 Force max component initial, final = 1.47477 8.40084e-05 Final line search alpha, max atom move = 1 8.40084e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28021 | 0.28021 | 0.28021 | 0.0 | 78.18 Neigh | 0.039069 | 0.039069 | 0.039069 | 0.0 | 10.90 Comm | 0.011266 | 0.011266 | 0.011266 | 0.0 | 3.14 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.09 Other | | 0.0275 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1278349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278349 -515.16635 -515.16635 536.4075 -137.76192 45.427777 1701.5567 -515.16635 0 1278400 -515.17468 -515.17468 -0.42573885 3.5627029 -6.3149468 1.4750273 -515.17468 0 1278500 -515.17494 -515.17494 0.55065671 2.8574664 0.092481604 -1.2979778 -515.17494 0 1278600 -515.17494 -515.17494 -0.83443966 0.87819504 -1.8272779 -1.5542362 -515.17494 0 1278700 -515.17494 -515.17494 -0.82997183 -0.83502426 -0.85298174 -0.80190949 -515.17494 0 1278800 -515.17494 -515.17494 0.21797869 0.30276832 0.16392799 0.18723976 -515.17494 0 1278900 -515.17494 -515.17494 0.08389484 0.18876636 0.026786417 0.036131742 -515.17494 0 1279000 -515.17494 -515.17494 0.1417385 0.097073226 0.28435594 0.043786345 -515.17494 0 1279100 -515.17494 -515.17494 -0.13830785 -0.00078295836 -0.26772808 -0.1464125 -515.17494 0 1279200 -515.17494 -515.17494 -0.00054316119 -0.00059968375 -0.00048559332 -0.00054420651 -515.17494 0 1279300 -515.17494 -515.17494 -2.3937163e-05 -6.2815731e-05 9.125568e-06 -1.8121327e-05 -515.17494 0 1279400 -515.17494 -515.17494 2.0843407e-08 -1.6224973e-08 -2.8515926e-07 3.6391446e-07 -515.17494 0 1279482 -515.17494 -515.17494 -1.8523442e-08 3.4470187e-08 -5.1563704e-08 -3.8476809e-08 -515.17494 0 Loop time of 1.13566 on 1 procs for 1133 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 = -515.166347771 -515.17493942 -515.17493942 Force two-norm initial, final = 1.42632 5.99998e-11 Force max component initial, final = 1.34801 4.0865e-11 Final line search alpha, max atom move = 1 4.0865e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96591 | 0.96591 | 0.96591 | 0.0 | 85.05 Neigh | 0.043407 | 0.043407 | 0.043407 | 0.0 | 3.82 Comm | 0.032284 | 0.032284 | 0.032284 | 0.0 | 2.84 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.02 Modify | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 0.09 Other | | 0.09275 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1279482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279482 -515.08087 -515.08087 477.35466 -114.10523 52.810515 1493.3587 -515.08087 0 1279500 -515.08658 -515.08658 -338.59358 -452.31836 -93.999632 -469.46275 -515.08658 0 1279600 -515.08744 -515.08744 14.077784 17.313318 18.687999 6.2320352 -515.08744 0 1279700 -515.08746 -515.08746 0.92895736 -1.1659556 3.4270551 0.52577256 -515.08746 0 1279800 -515.08746 -515.08746 0.085589548 0.13184142 0.06673603 0.058191189 -515.08746 0 1279900 -515.08746 -515.08746 -0.0016062663 -0.012743563 0.026116881 -0.018192117 -515.08746 0 1280000 -515.08746 -515.08746 0.00062205314 -0.00086094822 0.0012604651 0.0014666425 -515.08746 0 1280047 -515.08746 -515.08746 2.1462118e-05 1.6966864e-05 1.0227415e-05 3.7192074e-05 -515.08746 0 Loop time of 0.60685 on 1 procs for 565 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 = -515.08087218 -515.087460073 -515.087460073 Force two-norm initial, final = 1.25083 6.76487e-08 Force max component initial, final = 1.18357 2.94754e-08 Final line search alpha, max atom move = 1 2.94754e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50291 | 0.50291 | 0.50291 | 0.0 | 82.87 Neigh | 0.035575 | 0.035575 | 0.035575 | 0.0 | 5.86 Comm | 0.017736 | 0.017736 | 0.017736 | 0.0 | 2.92 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.10 Other | | 0.04993 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280047 -515.00973 -515.00973 396.95885 -83.015451 19.971399 1253.9206 -515.00973 0 1280100 -515.01426 -515.01426 -8.2483762 27.046735 -28.543099 -23.248765 -515.01426 0 1280200 -515.0144 -515.0144 -1.3656315 -0.93706933 -1.5059117 -1.6539133 -515.0144 0 1280300 -515.0144 -515.0144 0.43167671 0.048752014 0.7167969 0.52948122 -515.0144 0 1280400 -515.0144 -515.0144 0.17602545 -2.7427926 1.9824348 1.2884342 -515.0144 0 1280500 -515.0144 -515.0144 -0.066046111 -0.031871883 -0.069063791 -0.097202659 -515.0144 0 1280600 -515.0144 -515.0144 -0.011587293 -0.012581757 -0.0083518103 -0.013828311 -515.0144 0 1280663 -515.0144 -515.0144 0.0026842365 0.0036937485 0.0069339836 -0.0025750225 -515.0144 0 Loop time of 0.626289 on 1 procs for 616 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 = -515.009725718 -515.014400324 -515.014400324 Force two-norm initial, final = 1.04866 1.1594e-05 Force max component initial, final = 0.99418 5.49935e-06 Final line search alpha, max atom move = 1 5.49935e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52767 | 0.52767 | 0.52767 | 0.0 | 84.25 Neigh | 0.026622 | 0.026622 | 0.026622 | 0.0 | 4.25 Comm | 0.017962 | 0.017962 | 0.017962 | 0.0 | 2.87 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.09 Other | | 0.05335 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280663 -514.95292 -514.95292 341.72345 -30.599193 30.601655 1025.1679 -514.95292 0 1280700 -514.95593 -514.95593 -18.050688 38.062609 -24.290738 -67.923936 -514.95593 0 1280800 -514.95608 -514.95608 0.052890219 0.59875096 -0.46137438 0.021294073 -514.95608 0 1280900 -514.95608 -514.95608 -0.008460565 -0.023887249 -0.037424725 0.035930279 -514.95608 0 1280951 -514.95608 -514.95608 0.00040709741 -0.0087556849 -0.012478728 0.022455705 -514.95608 0 Loop time of 0.316368 on 1 procs for 288 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.95292436 -514.956080357 -514.956080357 Force two-norm initial, final = 0.8559 3.45989e-05 Force max component initial, final = 0.813076 1.78097e-05 Final line search alpha, max atom move = 1 1.78097e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25212 | 0.25212 | 0.25212 | 0.0 | 79.69 Neigh | 0.028856 | 0.028856 | 0.028856 | 0.0 | 9.12 Comm | 0.010071 | 0.010071 | 0.010071 | 0.0 | 3.18 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.02 Modify | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.09 Other | | 0.02499 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280951 -514.91081 -514.91081 291.17409 35.501503 40.043268 797.9775 -514.91081 0 1281000 -514.91267 -514.91267 19.678664 18.366153 13.060706 27.609134 -514.91267 0 1281100 -514.91275 -514.91275 -0.74502648 -1.0260405 -5.4637249 4.254686 -514.91275 0 1281200 -514.91275 -514.91275 0.24788462 0.46450759 0.011255784 0.26789048 -514.91275 0 1281300 -514.91275 -514.91275 0.23950765 0.2369744 0.056220218 0.42532833 -514.91275 0 1281400 -514.91275 -514.91275 0.00056649718 0.00089147966 0.00090453572 -9.6523834e-05 -514.91275 0 1281464 -514.91275 -514.91275 0.0023411875 0.0022021657 0.0034357233 0.0013856734 -514.91275 0 Loop time of 0.505854 on 1 procs for 513 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 = -514.910812138 -514.912749997 -514.912749997 Force two-norm initial, final = 0.666782 3.47924e-06 Force max component initial, final = 0.633067 2.72633e-06 Final line search alpha, max atom move = 1 2.72633e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42355 | 0.42355 | 0.42355 | 0.0 | 83.73 Neigh | 0.025732 | 0.025732 | 0.025732 | 0.0 | 5.09 Comm | 0.014478 | 0.014478 | 0.014478 | 0.0 | 2.86 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.10 Other | | 0.04151 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1281464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281464 -514.88364 -514.88364 247.77719 116.15716 49.356655 577.81774 -514.88364 0 1281500 -514.8846 -514.8846 116.08366 41.355472 184.40652 122.48899 -514.8846 0 1281600 -514.88467 -514.88467 6.0030065 7.7705409 6.0889338 4.1495448 -514.88467 0 1281700 -514.88467 -514.88467 1.5574108 -0.091213318 4.3470361 0.41640972 -514.88467 0 1281800 -514.88467 -514.88467 0.74447172 0.91252946 0.85387451 0.4670112 -514.88467 0 1281900 -514.88467 -514.88467 -0.085292923 -0.011556928 -0.15424149 -0.090080348 -514.88467 0 1281957 -514.88467 -514.88467 0.061817379 0.099529258 0.026195335 0.059727544 -514.88467 0 Loop time of 0.493401 on 1 procs for 493 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 = -514.883637009 -514.884670503 -514.884670503 Force two-norm initial, final = 0.491897 9.52854e-05 Force max component initial, final = 0.458516 7.89922e-05 Final line search alpha, max atom move = 1 7.89922e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41793 | 0.41793 | 0.41793 | 0.0 | 84.70 Neigh | 0.020054 | 0.020054 | 0.020054 | 0.0 | 4.06 Comm | 0.014026 | 0.014026 | 0.014026 | 0.0 | 2.84 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.10 Other | | 0.04083 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1281957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281957 -514.87006 -514.87006 115.28974 -10.90513 58.416802 298.35755 -514.87006 0 1282000 -514.87033 -514.87033 3.6346971 9.5229089 -4.6196738 6.0008562 -514.87033 0 1282100 -514.87034 -514.87034 1.8542945 2.78992 1.9252113 0.84775213 -514.87034 0 1282200 -514.87034 -514.87034 0.011715091 0.026033347 0.057623986 -0.04851206 -514.87034 0 1282276 -514.87034 -514.87034 0.014779971 0.017120744 0.030854368 -0.0036352002 -514.87034 0 Loop time of 0.313097 on 1 procs for 319 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 = -514.870061179 -514.870341824 -514.870341824 Force two-norm initial, final = 0.253182 2.82656e-05 Force max component initial, final = 0.236803 2.44905e-05 Final line search alpha, max atom move = 1 2.44905e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26121 | 0.26121 | 0.26121 | 0.0 | 83.43 Neigh | 0.017366 | 0.017366 | 0.017366 | 0.0 | 5.55 Comm | 0.0091176 | 0.0091176 | 0.0091176 | 0.0 | 2.91 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Modify | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.09 Other | | 0.02507 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1282276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282276 -514.86766 -514.86766 24.915519 7.5311191 8.867824 58.347613 -514.86766 0 1282300 -514.86767 -514.86767 0.16589585 -2.0234475 -0.3300538 2.8511889 -514.86767 0 1282400 -514.86767 -514.86767 0.36022691 0.64609068 -0.060071887 0.49466192 -514.86767 0 1282500 -514.86767 -514.86767 0.071216602 0.08335043 -0.0088391538 0.13913853 -514.86767 0 1282596 -514.86767 -514.86767 0.0056758723 -0.00063041504 0.003202787 0.014455245 -514.86767 0 Loop time of 0.320201 on 1 procs for 320 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.867656436 -514.867667338 -514.867667338 Force two-norm initial, final = 0.049537 1.27798e-05 Force max component initial, final = 0.0463143 1.14741e-05 Final line search alpha, max atom move = 1 1.14741e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27643 | 0.27643 | 0.27643 | 0.0 | 86.33 Neigh | 0.0066969 | 0.0066969 | 0.0066969 | 0.0 | 2.09 Comm | 0.0089116 | 0.0089116 | 0.0089116 | 0.0 | 2.78 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.10 Other | | 0.02778 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1282596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282596 -514.87619 -514.87619 -77.01649 18.097767 -64.257089 -184.89015 -514.87619 0 1282600 -514.87624 -514.87624 -191.70931 -247.68358 -64.069005 -263.37535 -514.87624 0 1282700 -514.8763 -514.8763 -3.4864335 -6.8513845 -1.693959 -1.9139569 -514.8763 0 1282800 -514.8763 -514.8763 1.810579 1.1597651 1.6432688 2.6287031 -514.8763 0 1282900 -514.8763 -514.8763 0.8514505 0.86928433 0.82871202 0.85635514 -514.8763 0 1283000 -514.8763 -514.8763 0.25674723 0.37452028 0.18960551 0.20611589 -514.8763 0 1283100 -514.8763 -514.8763 0.055697176 0.077514267 0.027312055 0.062265206 -514.8763 0 1283158 -514.8763 -514.8763 0.035594779 0.055842256 0.018260854 0.032681227 -514.8763 0 Loop time of 0.547036 on 1 procs for 562 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 = -514.876189348 -514.876300571 -514.876300571 Force two-norm initial, final = 0.162953 5.89292e-05 Force max component initial, final = 0.146762 4.43229e-05 Final line search alpha, max atom move = 1 4.43229e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47176 | 0.47176 | 0.47176 | 0.0 | 86.24 Neigh | 0.01278 | 0.01278 | 0.01278 | 0.0 | 2.34 Comm | 0.015123 | 0.015123 | 0.015123 | 0.0 | 2.76 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.10 Other | | 0.04673 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1283158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283158 -514.89679 -514.89679 -181.32049 -43.288723 -73.799429 -426.87333 -514.89679 0 1283200 -514.89736 -514.89736 -0.0056023936 30.640887 -23.322413 -7.3352809 -514.89736 0 1283300 -514.89739 -514.89739 4.9898349 14.36915 -2.239099 2.8394534 -514.89739 0 1283400 -514.89739 -514.89739 -0.47669357 -0.67641461 -0.32290927 -0.43075682 -514.89739 0 1283500 -514.89739 -514.89739 -0.14085109 -0.66617306 -0.019652488 0.26327229 -514.89739 0 1283600 -514.89739 -514.89739 -0.00051195834 -0.013514951 0.0033459722 0.0086331043 -514.89739 0 1283700 -514.89739 -514.89739 -0.00020399023 -0.00031872306 -0.00025345922 -3.97884e-05 -514.89739 0 1283772 -514.89739 -514.89739 -3.0889992e-06 2.8865574e-06 -9.1373597e-06 -3.0161953e-06 -514.89739 0 Loop time of 0.615509 on 1 procs for 614 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 = -514.896791168 -514.897394364 -514.897394364 Force two-norm initial, final = 0.362326 8.1718e-09 Force max component initial, final = 0.338822 7.25163e-09 Final line search alpha, max atom move = 1 7.25163e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52301 | 0.52301 | 0.52301 | 0.0 | 84.97 Neigh | 0.022378 | 0.022378 | 0.022378 | 0.0 | 3.64 Comm | 0.018247 | 0.018247 | 0.018247 | 0.0 | 2.96 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.09 Other | | 0.05118 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283772 -514.93216 -514.93216 -257.70434 -60.667857 -64.646734 -647.79842 -514.93216 0 1283800 -514.93348 -514.93348 109.38 91.387325 143.55601 93.196672 -514.93348 0 1283900 -514.93357 -514.93357 9.9427889 6.0058977 7.0484123 16.774057 -514.93357 0 1284000 -514.93357 -514.93357 0.070093088 -1.3107495 -0.21440955 1.7354383 -514.93357 0 1284100 -514.93357 -514.93357 0.20847282 0.64455849 1.3226606 -1.3418006 -514.93357 0 1284200 -514.93357 -514.93357 0.02337282 0.12143734 0.088272208 -0.13959109 -514.93357 0 1284278 -514.93357 -514.93357 -0.0080504911 0.038674599 -0.099973022 0.037146949 -514.93357 0 Loop time of 0.513067 on 1 procs for 506 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 = -514.932159304 -514.933568961 -514.933568961 Force two-norm initial, final = 0.544988 0.000104121 Force max component initial, final = 0.514098 7.93231e-05 Final line search alpha, max atom move = 1 7.93231e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42491 | 0.42491 | 0.42491 | 0.0 | 82.82 Neigh | 0.029672 | 0.029672 | 0.029672 | 0.0 | 5.78 Comm | 0.015675 | 0.015675 | 0.015675 | 0.0 | 3.06 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.10 Other | | 0.04223 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284278 -514.98255 -514.98255 -294.03852 9.4191958 -55.562144 -835.97261 -514.98255 0 1284300 -514.98472 -514.98472 -9.8246615 -20.565046 149.2496 -158.15854 -514.98472 0 1284400 -514.98493 -514.98493 -2.9628344 -7.4104396 5.3242953 -6.8023588 -514.98493 0 1284500 -514.98494 -514.98494 -0.035106076 -0.0060076657 -0.4392658 0.33995523 -514.98494 0 1284600 -514.98494 -514.98494 0.031976963 0.31945308 -0.28147704 0.057954848 -514.98494 0 1284700 -514.98494 -514.98494 3.8721731e-05 9.3182212e-05 0.0001184787 -9.5495721e-05 -514.98494 0 1284800 -514.98494 -514.98494 1.7254178e-07 -7.821785e-07 -7.8864844e-07 2.0884523e-06 -514.98494 0 1284900 -514.98494 -514.98494 4.0926163e-07 3.6667525e-07 1.4310397e-08 8.4679925e-07 -514.98494 0 1284953 -514.98494 -514.98494 1.3016793e-10 1.2915427e-08 6.9278335e-09 -1.9452756e-08 -514.98494 0 Loop time of 0.656564 on 1 procs for 675 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 = -514.982551654 -514.984943813 -514.984943813 Force two-norm initial, final = 0.699388 1.98805e-11 Force max component initial, final = 0.663289 1.54345e-11 Final line search alpha, max atom move = 1 1.54345e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55361 | 0.55361 | 0.55361 | 0.0 | 84.32 Neigh | 0.028995 | 0.028995 | 0.028995 | 0.0 | 4.42 Comm | 0.019 | 0.019 | 0.019 | 0.0 | 2.89 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.10 Other | | 0.0542 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284953 -515.04767 -515.04767 -333.33025 65.557555 -45.839724 -1019.7086 -515.04767 0 1285000 -515.05113 -515.05113 -63.989961 -8.1859807 -93.000211 -90.783692 -515.05113 0 1285100 -515.05129 -515.05129 -8.3366324 -18.597029 -10.690784 4.2779165 -515.05129 0 1285200 -515.0513 -515.0513 0.19411641 0.17810705 0.20869993 0.19554225 -515.0513 0 1285300 -515.0513 -515.0513 -0.59314511 -0.1197524 -1.2867294 -0.37295352 -515.0513 0 1285350 -515.0513 -515.0513 0.00013114685 -0.0015381422 0.0026169247 -0.00068534191 -515.0513 0 Loop time of 0.41735 on 1 procs for 397 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 = -515.047668397 -515.05129872 -515.05129872 Force two-norm initial, final = 0.854316 5.40489e-06 Force max component initial, final = 0.808861 2.07524e-06 Final line search alpha, max atom move = 1 2.07524e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33275 | 0.33275 | 0.33275 | 0.0 | 79.73 Neigh | 0.038368 | 0.038368 | 0.038368 | 0.0 | 9.19 Comm | 0.012891 | 0.012891 | 0.012891 | 0.0 | 3.09 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.09 Other | | 0.03288 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285350 -515.12722 -515.12722 -384.82147 102.69277 -34.872063 -1222.2851 -515.12722 0 1285400 -515.13215 -515.13215 -14.65645 -62.229494 -26.309761 44.569905 -515.13215 0 1285500 -515.13232 -515.13232 0.58415625 -1.1588091 4.8233419 -1.9120641 -515.13232 0 1285600 -515.13232 -515.13232 -0.75407698 -0.93123294 -0.28160842 -1.0493896 -515.13232 0 1285700 -515.13232 -515.13232 -0.25113488 -0.095145462 -0.088185498 -0.57007368 -515.13232 0 1285800 -515.13232 -515.13232 -0.060172873 -0.15240881 0.0019569986 -0.030066804 -515.13232 0 1285848 -515.13232 -515.13232 -0.011907002 -0.038393485 0.025935815 -0.023263335 -515.13232 0 Loop time of 0.553538 on 1 procs for 498 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 = -515.127219622 -515.132318992 -515.132318992 Force two-norm initial, final = 1.02378 4.43143e-05 Force max component initial, final = 0.969257 3.04326e-05 Final line search alpha, max atom move = 1 3.04326e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44673 | 0.44673 | 0.44673 | 0.0 | 80.71 Neigh | 0.044272 | 0.044272 | 0.044272 | 0.0 | 8.00 Comm | 0.017099 | 0.017099 | 0.017099 | 0.0 | 3.09 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.09 Other | | 0.04481 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 99 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 : 1285848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285848 -515.22066 -515.22066 -493.22465 100.66051 -83.677088 -1496.6574 -515.22066 0 1285900 -515.22755 -515.22755 -10.155281 -43.400889 0.079684234 12.855363 -515.22755 0 1286000 -515.22784 -515.22784 8.3548953 23.235134 -5.4897009 7.3192531 -515.22784 0 1286100 -515.22784 -515.22784 1.4091614 2.152269 1.9009672 0.17424799 -515.22784 0 1286200 -515.22784 -515.22784 -5.9074109 -4.0613979 -7.8875774 -5.7732574 -515.22784 0 1286300 -515.22784 -515.22784 0.088436742 0.19633489 0.15653765 -0.087562317 -515.22784 0 1286400 -515.22784 -515.22784 -0.085097307 -0.16790527 -0.025256062 -0.062130592 -515.22784 0 1286500 -515.22784 -515.22784 -0.020653182 -0.043326554 -0.0021932 -0.016439792 -515.22784 0 1286600 -515.22784 -515.22784 -0.00077014138 0.00589652 0.0028994911 -0.011106435 -515.22784 0 1286700 -515.22784 -515.22784 -1.4806321e-05 -1.7028434e-05 -1.3955615e-05 -1.3434914e-05 -515.22784 0 1286708 -515.22784 -515.22784 -9.690075e-07 -1.6254951e-05 1.571254e-05 -2.3646122e-06 -515.22784 0 Loop time of 0.933844 on 1 procs for 860 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 = -515.220655175 -515.227840866 -515.227840866 Force two-norm initial, final = 1.24877 2.33584e-08 Force max component initial, final = 1.18642 1.28788e-08 Final line search alpha, max atom move = 1 1.28788e-08 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77593 | 0.77593 | 0.77593 | 0.0 | 83.09 Neigh | 0.050372 | 0.050372 | 0.050372 | 0.0 | 5.39 Comm | 0.027761 | 0.027761 | 0.027761 | 0.0 | 2.97 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.10 Other | | 0.07869 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286708 -515.3276 -515.3276 -557.87526 95.869275 -56.769096 -1712.726 -515.3276 0 1286800 -515.33669 -515.33669 -6.8508199 -67.33057 66.042012 -19.263902 -515.33669 0 1286900 -515.3368 -515.3368 -4.2519833 -8.3743072 -9.1013281 4.7196853 -515.3368 0 1287000 -515.33681 -515.33681 -1.183222 -4.3999952 1.8456923 -0.99536317 -515.33681 0 1287100 -515.33681 -515.33681 0.49781122 -0.24038118 0.92795342 0.80586141 -515.33681 0 1287200 -515.33681 -515.33681 0.11072896 0.32303814 -0.26434839 0.27349714 -515.33681 0 1287300 -515.33681 -515.33681 0.029987006 0.034059815 0.044379215 0.011521987 -515.33681 0 1287400 -515.33681 -515.33681 0.0027469039 0.00052199023 0.0048271795 0.002891542 -515.33681 0 1287500 -515.33681 -515.33681 9.2508935e-10 5.5192183e-08 -9.1815348e-09 -4.323538e-08 -515.33681 0 1287517 -515.33681 -515.33681 -9.7253294e-08 -1.0198681e-07 -1.1611938e-07 -7.3653688e-08 -515.33681 0 Loop time of 0.815712 on 1 procs for 809 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 = -515.327595056 -515.336806064 -515.336806064 Force two-norm initial, final = 1.42393 1.43706e-10 Force max component initial, final = 1.35716 9.19771e-11 Final line search alpha, max atom move = 1 9.19771e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67341 | 0.67341 | 0.67341 | 0.0 | 82.55 Neigh | 0.049828 | 0.049828 | 0.049828 | 0.0 | 6.11 Comm | 0.024303 | 0.024303 | 0.024303 | 0.0 | 2.98 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.10 Other | | 0.06723 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 111 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 : 1287517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287517 -515.44661 -515.44661 -694.75606 -3.3901022 -43.312502 -2037.5656 -515.44661 0 1287600 -515.45909 -515.45909 -18.472834 85.838417 -206.12871 64.871795 -515.45909 0 1287700 -515.45926 -515.45926 -0.95561532 -3.7753193 -1.7901639 2.6986372 -515.45926 0 1287800 -515.45926 -515.45926 -0.95269204 -2.1701122 0.4237454 -1.1117093 -515.45926 0 1287900 -515.45926 -515.45926 -0.12586273 -0.69030317 -0.065653589 0.37836856 -515.45926 0 1288000 -515.45926 -515.45926 -0.029468603 0.011521562 -0.041607464 -0.058319907 -515.45926 0 1288100 -515.45926 -515.45926 -0.0032943323 0.0034729996 -0.0043765122 -0.0089794842 -515.45926 0 1288200 -515.45926 -515.45926 -0.00032935596 -0.00022394627 -0.00054371127 -0.00022041035 -515.45926 0 1288282 -515.45926 -515.45926 4.8158083e-06 5.0661839e-06 4.6705676e-06 4.7106733e-06 -515.45926 0 Loop time of 0.777266 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 = energy tolerance Energy initial, next-to-last, final = -515.446607955 -515.459263813 -515.459263813 Force two-norm initial, final = 1.68208 8.11388e-09 Force max component initial, final = 1.61384 4.0098e-09 Final line search alpha, max atom move = 1 4.0098e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64564 | 0.64564 | 0.64564 | 0.0 | 83.07 Neigh | 0.043398 | 0.043398 | 0.043398 | 0.0 | 5.58 Comm | 0.022972 | 0.022972 | 0.022972 | 0.0 | 2.96 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.09 Other | | 0.06439 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288282 -515.58147 -515.58147 -728.3484 -62.007245 -21.615941 -2101.422 -515.58147 0 1288300 -515.59313 -515.59313 -77.890698 -169.64414 213.31285 -277.34081 -515.59313 0 1288400 -515.59511 -515.59511 6.617223 -0.80359228 53.815625 -33.160364 -515.59511 0 1288500 -515.59513 -515.59513 1.3877564 14.168748 -10.720158 0.71467934 -515.59513 0 1288600 -515.59513 -515.59513 0.016742725 -0.3800926 0.43093627 -0.00061548907 -515.59513 0 1288683 -515.59513 -515.59513 -0.040755243 -0.05980796 -0.083817453 0.021359685 -515.59513 0 Loop time of 0.427621 on 1 procs for 401 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 = -515.581467145 -515.595131098 -515.595131098 Force two-norm initial, final = 1.73871 8.68149e-05 Force max component initial, final = 1.66348 6.6314e-05 Final line search alpha, max atom move = 1 6.6314e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34661 | 0.34661 | 0.34661 | 0.0 | 81.06 Neigh | 0.032988 | 0.032988 | 0.032988 | 0.0 | 7.71 Comm | 0.013121 | 0.013121 | 0.013121 | 0.0 | 3.07 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.09 Other | | 0.03443 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288683 -515.72309 -515.72309 -719.7591 -119.266 19.802869 -2059.8142 -515.72309 0 1288700 -515.73437 -515.73437 -100.82509 -280.40943 -27.927461 5.8616311 -515.73437 0 1288800 -515.73645 -515.73645 -0.13344558 63.069756 -85.410656 21.940563 -515.73645 0 1288900 -515.73649 -515.73649 3.0822604 5.3039702 3.3329933 0.60981785 -515.73649 0 1289000 -515.73649 -515.73649 -0.27390866 2.8655536 -1.9968177 -1.6904618 -515.73649 0 1289100 -515.73649 -515.73649 -0.0012001929 -0.026470701 -0.0093790892 0.032249211 -515.73649 0 1289200 -515.73649 -515.73649 0.017639714 -0.023799464 0.068952819 0.007765788 -515.73649 0 1289244 -515.73649 -515.73649 0.001211669 0.001060374 0.00087802783 0.0016966052 -515.73649 0 Loop time of 0.599122 on 1 procs for 561 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 = -515.723094535 -515.736494614 -515.736494614 Force two-norm initial, final = 1.70958 2.53012e-06 Force max component initial, final = 1.62963 1.34247e-06 Final line search alpha, max atom move = 1 1.34247e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47604 | 0.47604 | 0.47604 | 0.0 | 79.46 Neigh | 0.056067 | 0.056067 | 0.056067 | 0.0 | 9.36 Comm | 0.019045 | 0.019045 | 0.019045 | 0.0 | 3.18 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.09 Other | | 0.04734 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 128 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289244 -515.86226 -515.86226 -680.94805 -210.78517 74.248022 -1906.307 -515.86226 0 1289300 -515.87356 -515.87356 51.774989 -30.759755 32.405414 153.67931 -515.87356 0 1289400 -515.87385 -515.87385 -12.8485 -20.268586 -19.648427 1.3715125 -515.87385 0 1289500 -515.87385 -515.87385 -1.1316159 -1.3061261 0.04474438 -2.1334659 -515.87385 0 1289600 -515.87385 -515.87385 -0.084801554 -0.39359856 -0.74408414 0.88327804 -515.87385 0 1289700 -515.87385 -515.87385 0.077501836 0.082742415 0.089278691 0.060484402 -515.87385 0 1289800 -515.87385 -515.87385 0.0016173728 -0.00010434812 0.0051383934 -0.000181927 -515.87385 0 1289900 -515.87385 -515.87385 0.014519859 0.010355901 0.019048421 0.014155256 -515.87385 0 1289932 -515.87385 -515.87385 0.0011502383 0.0068898214 0.011204911 -0.014644017 -515.87385 0 Loop time of 0.693139 on 1 procs for 688 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 = -515.862262495 -515.873851609 -515.873851609 Force two-norm initial, final = 1.59233 1.66802e-05 Force max component initial, final = 1.50738 1.15813e-05 Final line search alpha, max atom move = 1 1.15813e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56336 | 0.56336 | 0.56336 | 0.0 | 81.28 Neigh | 0.050513 | 0.050513 | 0.050513 | 0.0 | 7.29 Comm | 0.022735 | 0.022735 | 0.022735 | 0.0 | 3.28 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.10 Other | | 0.0557 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1289932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289932 -515.98523 -515.98523 -564.18062 -276.14276 179.20864 -1595.6077 -515.98523 0 1290000 -515.9932 -515.9932 -53.081821 -69.233602 -46.23119 -43.780672 -515.9932 0 1290100 -515.99339 -515.99339 0.034348864 9.1645991 -1.8849191 -7.1766334 -515.99339 0 1290200 -515.99339 -515.99339 -0.0058623008 -0.82664674 0.10229656 0.70676328 -515.99339 0 1290300 -515.99339 -515.99339 -0.0033574562 0.032514189 0.073377946 -0.1159645 -515.99339 0 1290400 -515.99339 -515.99339 0.00056969447 -0.00020779017 0.0010803761 0.00083649751 -515.99339 0 1290500 -515.99339 -515.99339 -5.533394e-05 -7.2845798e-05 -6.5392219e-05 -2.7763804e-05 -515.99339 0 1290600 -515.99339 -515.99339 9.9734794e-09 6.0194611e-08 1.4191966e-08 -4.4466138e-08 -515.99339 0 1290700 -515.99339 -515.99339 1.9891516e-07 3.9363266e-07 -2.0054269e-08 2.2316708e-07 -515.99339 0 1290708 -515.99339 -515.99339 2.3788881e-08 1.1918705e-08 2.7200822e-08 3.2247116e-08 -515.99339 0 Loop time of 0.81496 on 1 procs for 776 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 = -515.98523287 -515.993387511 -515.993387511 Force two-norm initial, final = 1.35179 4.3094e-11 Force max component initial, final = 1.26111 2.54909e-11 Final line search alpha, max atom move = 1 2.54909e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6802 | 0.6802 | 0.6802 | 0.0 | 83.46 Neigh | 0.040914 | 0.040914 | 0.040914 | 0.0 | 5.02 Comm | 0.023843 | 0.023843 | 0.023843 | 0.0 | 2.93 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.10 Other | | 0.06904 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 1290708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290708 -516.07756 -516.07756 -410.43855 -362.66995 289.25316 -1157.8989 -516.07756 0 1290800 -516.08183 -516.08183 -16.772046 -12.317215 10.458315 -48.457236 -516.08183 0 1290900 -516.08186 -516.08186 -0.11332885 -3.5850148 0.99148582 2.2535424 -516.08186 0 1291000 -516.08186 -516.08186 0.092540343 -0.181158 1.1968417 -0.73806272 -516.08186 0 1291100 -516.08186 -516.08186 0.038710121 0.06111224 0.028604599 0.026413525 -516.08186 0 1291200 -516.08186 -516.08186 0.0033131637 0.0026607242 0.0029935336 0.0042852334 -516.08186 0 1291247 -516.08186 -516.08186 0.00074391376 0.0010135282 0.00055001731 0.00066819575 -516.08186 0 Loop time of 0.559373 on 1 procs for 539 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 = -516.077558656 -516.081858043 -516.081858043 Force two-norm initial, final = 1.03105 1.16403e-06 Force max component initial, final = 0.914828 8.00604e-07 Final line search alpha, max atom move = 1 8.00604e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45523 | 0.45523 | 0.45523 | 0.0 | 81.38 Neigh | 0.042169 | 0.042169 | 0.042169 | 0.0 | 7.54 Comm | 0.016753 | 0.016753 | 0.016753 | 0.0 | 2.99 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.09 Other | | 0.0446 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 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 : 1291247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291247 -516.12943 -516.12943 -230.83568 -445.5582 391.02271 -637.97154 -516.12943 0 1291300 -516.1307 -516.1307 -30.504646 -62.41537 -46.607059 17.508492 -516.1307 0 1291400 -516.13077 -516.13077 -11.667429 -6.1980082 -2.0200807 -26.7842 -516.13077 0 1291500 -516.13077 -516.13077 0.25170992 1.6438946 2.4624177 -3.3511826 -516.13077 0 1291600 -516.13077 -516.13077 0.065050604 -0.11077486 0.94775793 -0.64183126 -516.13077 0 1291700 -516.13077 -516.13077 -0.015704951 -0.055550852 0.040776559 -0.032340561 -516.13077 0 1291757 -516.13077 -516.13077 0.00065759079 -0.0058067794 0.0019415455 0.0058380063 -516.13077 0 Loop time of 0.528073 on 1 procs for 510 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 = -516.129430349 -516.130769252 -516.130769252 Force two-norm initial, final = 0.708173 1.1903e-05 Force max component initial, final = 0.503919 4.61163e-06 Final line search alpha, max atom move = 1 4.61163e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41844 | 0.41844 | 0.41844 | 0.0 | 79.24 Neigh | 0.049736 | 0.049736 | 0.049736 | 0.0 | 9.42 Comm | 0.01791 | 0.01791 | 0.01791 | 0.0 | 3.39 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.09 Other | | 0.0414 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 110 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291757 -516.13908 -516.13908 -47.810379 -499.24616 467.72936 -111.91434 -516.13908 0 1291800 -516.1392 -516.1392 3.7446077 1.8299262 5.1002224 4.3036744 -516.1392 0 1291900 -516.13921 -516.13921 0.20337953 0.227902 0.36067525 0.021561332 -516.13921 0 1292000 -516.13921 -516.13921 -0.23390927 -0.17780468 -0.31971805 -0.2042051 -516.13921 0 1292053 -516.13921 -516.13921 -0.015730627 0.022190975 -0.04247027 -0.026912587 -516.13921 0 Loop time of 0.289959 on 1 procs for 296 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 = -516.139076291 -516.139205953 -516.139205953 Force two-norm initial, final = 0.548239 4.7809e-05 Force max component initial, final = 0.39429 3.35326e-05 Final line search alpha, max atom move = 1 3.35326e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25185 | 0.25185 | 0.25185 | 0.0 | 86.86 Neigh | 0.0047548 | 0.0047548 | 0.0047548 | 0.0 | 1.64 Comm | 0.0081899 | 0.0081899 | 0.0081899 | 0.0 | 2.82 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.11 Other | | 0.02479 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1292053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292053 -516.11321 -516.11321 113.21261 -506.48464 506.75867 339.3638 -516.11321 0 1292100 -516.11365 -516.11365 -1.7273808 -22.163084 32.491512 -15.51057 -516.11365 0 1292200 -516.11367 -516.11367 -0.34295578 -0.55499331 -0.089149804 -0.38472423 -516.11367 0 1292300 -516.11367 -516.11367 -0.31010973 -0.43552414 -0.21596192 -0.27884313 -516.11367 0 1292400 -516.11367 -516.11367 -0.42436051 -0.26157095 -0.52699349 -0.48451709 -516.11367 0 1292500 -516.11367 -516.11367 0.10217832 0.10190729 0.070628422 0.13399924 -516.11367 0 1292517 -516.11367 -516.11367 0.042016155 0.027422834 -0.0054175166 0.10404315 -516.11367 0 Loop time of 0.472831 on 1 procs for 464 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.113214847 -516.113666639 -516.113666639 Force two-norm initial, final = 0.632707 8.58969e-05 Force max component initial, final = 0.400212 8.21643e-05 Final line search alpha, max atom move = 1 8.21643e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4016 | 0.4016 | 0.4016 | 0.0 | 84.94 Neigh | 0.017127 | 0.017127 | 0.017127 | 0.0 | 3.62 Comm | 0.013539 | 0.013539 | 0.013539 | 0.0 | 2.86 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.10 Other | | 0.04001 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 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 : 1292517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292517 -516.14733 -516.14733 -154.73625 -26.626299 6.5650309 -444.14749 -516.14733 0 1292600 -516.14795 -516.14795 -0.40645379 -1.7461332 3.0154972 -2.4887254 -516.14795 0 1292700 -516.14796 -516.14796 -0.98695173 -1.1093371 -0.8895335 -0.96198458 -516.14796 0 1292800 -516.14796 -516.14796 0.07134135 0.057890529 0.14414401 0.011989511 -516.14796 0 1292900 -516.14796 -516.14796 0.016996862 0.036620449 0.009153226 0.0052169102 -516.14796 0 1293000 -516.14796 -516.14796 -5.7450609e-06 -4.5746076e-06 -4.1623127e-06 -8.4982624e-06 -516.14796 0 1293014 -516.14796 -516.14796 -9.1639987e-07 -1.0004788e-06 -9.2984311e-07 -8.1887767e-07 -516.14796 0 Loop time of 0.494007 on 1 procs for 497 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 = -516.147334939 -516.147958395 -516.147958395 Force two-norm initial, final = 0.370849 2.40133e-09 Force max component initial, final = 0.350787 7.90099e-10 Final line search alpha, max atom move = 1 7.90099e-10 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41897 | 0.41897 | 0.41897 | 0.0 | 84.81 Neigh | 0.017606 | 0.017606 | 0.017606 | 0.0 | 3.56 Comm | 0.014461 | 0.014461 | 0.014461 | 0.0 | 2.93 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.10 Other | | 0.0424 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293014 -516.10262 -516.10262 215.43887 -484.28562 534.84321 595.75902 -516.10262 0 1293100 -516.10377 -516.10377 6.9965702 23.190748 -12.521438 10.3204 -516.10377 0 1293200 -516.10377 -516.10377 0.52163916 -0.75740952 0.065620839 2.2567062 -516.10377 0 1293300 -516.10377 -516.10377 0.69977862 1.5340594 0.96672304 -0.40144657 -516.10377 0 1293400 -516.10377 -516.10377 0.038372384 0.037576149 0.028176398 0.049364604 -516.10377 0 1293474 -516.10377 -516.10377 -0.00018059376 -7.0860396e-05 -0.00043103557 -3.9885323e-05 -516.10377 0 Loop time of 0.498517 on 1 procs for 460 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 = -516.102617991 -516.103768245 -516.103768245 Force two-norm initial, final = 0.755738 5.18344e-07 Force max component initial, final = 0.470488 3.40374e-07 Final line search alpha, max atom move = 1 3.40374e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4091 | 0.4091 | 0.4091 | 0.0 | 82.06 Neigh | 0.030675 | 0.030675 | 0.030675 | 0.0 | 6.15 Comm | 0.015226 | 0.015226 | 0.015226 | 0.0 | 3.05 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.09 Other | | 0.04299 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293474 -516.04499 -516.04499 297.48832 -396.51676 498.6123 790.36941 -516.04499 0 1293500 -516.04671 -516.04671 82.96066 23.317338 128.02983 97.534814 -516.04671 0 1293600 -516.04688 -516.04688 -0.72843413 0.62445737 6.5146102 -9.3243699 -516.04688 0 1293700 -516.04688 -516.04688 1.2173313 -1.2519697 2.9806735 1.9232903 -516.04688 0 1293800 -516.04688 -516.04688 0.011580992 0.00019382694 0.021917258 0.012631891 -516.04688 0 1293900 -516.04688 -516.04688 -1.2026197e-06 -2.0583217e-06 -3.1317015e-06 1.5821641e-06 -516.04688 0 1294000 -516.04688 -516.04688 1.4420694e-07 1.3189665e-10 3.696263e-07 6.2862628e-08 -516.04688 0 1294080 -516.04688 -516.04688 1.7800666e-08 2.8626709e-09 4.0641138e-08 9.8981887e-09 -516.04688 0 Loop time of 0.624032 on 1 procs for 606 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 = -516.044993882 -516.046876367 -516.046876367 Force two-norm initial, final = 0.828236 4.06119e-11 Force max component initial, final = 0.624252 3.21002e-11 Final line search alpha, max atom move = 1 3.21002e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53206 | 0.53206 | 0.53206 | 0.0 | 85.26 Neigh | 0.017863 | 0.017863 | 0.017863 | 0.0 | 2.86 Comm | 0.017983 | 0.017983 | 0.017983 | 0.0 | 2.88 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.10 Other | | 0.0554 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294080 -515.98592 -515.98592 339.70466 -272.10786 437.0595 854.16234 -515.98592 0 1294100 -515.98785 -515.98785 51.696047 119.97118 29.713215 5.4037445 -515.98785 0 1294200 -515.98803 -515.98803 -14.297437 -25.263238 3.7458966 -21.374971 -515.98803 0 1294300 -515.98804 -515.98804 0.041846979 -0.096843993 -0.078322418 0.30070735 -515.98804 0 1294400 -515.98804 -515.98804 0.020061459 0.11575672 -0.09635376 0.040781412 -515.98804 0 1294500 -515.98804 -515.98804 0.0043585877 0.0050546149 0.0047940935 0.0032270548 -515.98804 0 1294600 -515.98804 -515.98804 -4.0649642e-06 -2.1719479e-06 2.3678295e-07 -1.0259728e-05 -515.98804 0 1294602 -515.98804 -515.98804 -1.6784891e-05 -8.0383655e-05 -8.5895654e-06 3.8618548e-05 -515.98804 0 Loop time of 0.543595 on 1 procs for 522 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 = -515.985921685 -515.988035878 -515.988035878 Force two-norm initial, final = 0.818118 7.15658e-08 Force max component initial, final = 0.674752 6.35212e-08 Final line search alpha, max atom move = 1 6.35212e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45034 | 0.45034 | 0.45034 | 0.0 | 82.84 Neigh | 0.028392 | 0.028392 | 0.028392 | 0.0 | 5.22 Comm | 0.016256 | 0.016256 | 0.016256 | 0.0 | 2.99 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.10 Other | | 0.04795 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1294602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294602 -515.93381 -515.93381 353.12242 -119.01032 361.48029 816.89729 -515.93381 0 1294700 -515.93567 -515.93567 31.379463 14.840502 31.281016 48.016873 -515.93567 0 1294800 -515.93569 -515.93569 2.1963209 0.29551027 5.4114989 0.88195364 -515.93569 0 1294900 -515.93569 -515.93569 0.60473507 1.0148377 0.60654331 0.1928242 -515.93569 0 1295000 -515.93569 -515.93569 0.15591601 0.42370513 0.22705471 -0.18301182 -515.93569 0 1295100 -515.93569 -515.93569 0.039836361 0.027414507 0.095311436 -0.0032168601 -515.93569 0 1295200 -515.93569 -515.93569 -0.00037812338 -0.0003026499 -0.00061120355 -0.00022051669 -515.93569 0 1295231 -515.93569 -515.93569 -4.6041684e-05 -6.8937788e-05 -4.0787585e-05 -2.839968e-05 -515.93569 0 Loop time of 0.676683 on 1 procs for 629 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 = -515.933814776 -515.935688965 -515.935688965 Force two-norm initial, final = 0.741171 8.49639e-08 Force max component initial, final = 0.645442 5.44836e-08 Final line search alpha, max atom move = 1 5.44836e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5574 | 0.5574 | 0.5574 | 0.0 | 82.37 Neigh | 0.040383 | 0.040383 | 0.040383 | 0.0 | 5.97 Comm | 0.02068 | 0.02068 | 0.02068 | 0.0 | 3.06 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.10 Other | | 0.05742 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1295231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295231 -515.89457 -515.89457 334.31791 23.554222 276.87913 702.52039 -515.89457 0 1295300 -515.89589 -515.89589 -1.6781979 -4.0446643 -1.937236 0.94730672 -515.89589 0 1295400 -515.89591 -515.89591 2.8063393 3.8597096 3.164141 1.3951672 -515.89591 0 1295500 -515.89591 -515.89591 -0.35371579 -1.0513818 -0.22918228 0.2194167 -515.89591 0 1295600 -515.89591 -515.89591 0.42556052 0.52396555 -0.059518856 0.81223488 -515.89591 0 1295700 -515.89591 -515.89591 0.00017700836 0.00022751068 0.00075615851 -0.00045264412 -515.89591 0 1295800 -515.89591 -515.89591 9.2962643e-07 1.030973e-05 4.5752431e-06 -1.2096094e-05 -515.89591 0 1295900 -515.89591 -515.89591 5.7174673e-07 6.6451259e-07 7.4039241e-08 9.7668837e-07 -515.89591 0 1295922 -515.89591 -515.89591 7.1502588e-08 1.9045588e-07 2.6733096e-08 -2.6812138e-09 -515.89591 0 Loop time of 0.690878 on 1 procs for 691 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 = -515.894572618 -515.89590641 -515.89590641 Force two-norm initial, final = 0.620867 1.82325e-10 Force max component initial, final = 0.555188 1.50544e-10 Final line search alpha, max atom move = 1 1.50544e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58498 | 0.58498 | 0.58498 | 0.0 | 84.67 Neigh | 0.026259 | 0.026259 | 0.026259 | 0.0 | 3.80 Comm | 0.02029 | 0.02029 | 0.02029 | 0.0 | 2.94 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.09 Other | | 0.05856 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295922 -515.86926 -515.86926 190.22091 -80.695439 168.55375 482.80443 -515.86926 0 1296000 -515.86983 -515.86983 7.4682579 30.370665 -1.915801 -6.05009 -515.86983 0 1296100 -515.86984 -515.86984 2.4421855 1.3377258 3.0369833 2.9518473 -515.86984 0 1296200 -515.86984 -515.86984 0.081385532 0.11078255 0.029647106 0.10372694 -515.86984 0 1296224 -515.86984 -515.86984 -0.0017100776 -0.011523021 -0.01530682 0.021699608 -515.86984 0 Loop time of 0.335091 on 1 procs for 302 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 = -515.86926403 -515.869840659 -515.869840659 Force two-norm initial, final = 0.423067 2.33633e-05 Force max component initial, final = 0.381627 1.71517e-05 Final line search alpha, max atom move = 1 1.71517e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26962 | 0.26962 | 0.26962 | 0.0 | 80.46 Neigh | 0.027198 | 0.027198 | 0.027198 | 0.0 | 8.12 Comm | 0.01042 | 0.01042 | 0.01042 | 0.0 | 3.11 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.09 Other | | 0.02749 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1296224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296224 -515.85573 -515.85573 97.764866 -62.691325 77.033391 278.95253 -515.85573 0 1296300 -515.85588 -515.85588 -2.6113812 0.85594293 -5.8415366 -2.8485499 -515.85588 0 1296400 -515.85588 -515.85588 -0.028905085 0.16951193 -1.071867 0.81563984 -515.85588 0 1296500 -515.85588 -515.85588 0.019203726 0.034011705 0.0018451073 0.021754365 -515.85588 0 1296600 -515.85588 -515.85588 5.8063227e-05 0.00016887266 0.00016455333 -0.00015923631 -515.85588 0 1296700 -515.85588 -515.85588 -1.0079314e-07 -3.3004529e-07 -4.3035388e-08 7.0701251e-08 -515.85588 0 1296792 -515.85588 -515.85588 4.835889e-09 1.902074e-09 4.1497729e-09 8.4558202e-09 -515.85588 0 Loop time of 0.567598 on 1 procs for 568 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 = -515.855729802 -515.855884472 -515.855884472 Force two-norm initial, final = 0.23928 8.13299e-12 Force max component initial, final = 0.22052 6.68439e-12 Final line search alpha, max atom move = 1 6.68439e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48427 | 0.48427 | 0.48427 | 0.0 | 85.32 Neigh | 0.016693 | 0.016693 | 0.016693 | 0.0 | 2.94 Comm | 0.015982 | 0.015982 | 0.015982 | 0.0 | 2.82 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.10 Other | | 0.05 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1296792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296792 -515.85434 -515.85434 40.322349 34.273869 -5.5643858 92.257564 -515.85434 0 1296800 -515.85435 -515.85435 6.6428818 17.459404 -2.1453889 4.61463 -515.85435 0 1296900 -515.85435 -515.85435 -0.12532238 -0.06433956 -0.20365295 -0.10797462 -515.85435 0 1297000 -515.85435 -515.85435 -0.062865338 -0.024535726 -0.076896591 -0.087163697 -515.85435 0 1297030 -515.85435 -515.85435 0.0024555022 0.0011457487 0.0033333391 0.0028874188 -515.85435 0 Loop time of 0.237528 on 1 procs for 238 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.854343248 -515.854353523 -515.854353523 Force two-norm initial, final = 0.0787164 4.41058e-06 Force max component initial, final = 0.0729367 2.63536e-06 Final line search alpha, max atom move = 1 2.63536e-06 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20398 | 0.20398 | 0.20398 | 0.0 | 85.88 Neigh | 0.006227 | 0.006227 | 0.006227 | 0.0 | 2.62 Comm | 0.0066516 | 0.0066516 | 0.0066516 | 0.0 | 2.80 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.12 Other | | 0.02033 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1297030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297030 -515.86481 -515.86481 -13.220767 129.59755 -85.213846 -84.046008 -515.86481 0 1297100 -515.86491 -515.86491 -1.6466576 -1.2294931 -2.002243 -1.7082368 -515.86491 0 1297200 -515.86491 -515.86491 -0.64129005 -1.2637503 -0.59918147 -0.06093839 -515.86491 0 1297300 -515.86491 -515.86491 -0.017532121 -0.045838921 0.045522557 -0.052279999 -515.86491 0 1297367 -515.86491 -515.86491 -0.024005678 -0.024621679 -0.0083181119 -0.039077242 -515.86491 0 Loop time of 0.341263 on 1 procs for 337 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 = -515.864811939 -515.864914835 -515.864914835 Force two-norm initial, final = 0.150664 3.72773e-05 Force max component initial, final = 0.102459 3.08948e-05 Final line search alpha, max atom move = 1 3.08948e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29201 | 0.29201 | 0.29201 | 0.0 | 85.57 Neigh | 0.0087354 | 0.0087354 | 0.0087354 | 0.0 | 2.56 Comm | 0.0095797 | 0.0095797 | 0.0095797 | 0.0 | 2.81 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.10 Other | | 0.03056 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1297367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297367 -515.88731 -515.88731 -149.89201 18.737458 -178.23114 -290.18236 -515.88731 0 1297400 -515.8878 -515.8878 -0.67872134 5.0846984 -14.307198 7.1863361 -515.8878 0 1297500 -515.88782 -515.88782 -0.79127236 -2.0924187 0.00059941945 -0.28199776 -515.88782 0 1297600 -515.88782 -515.88782 1.7308126 1.8058657 1.9406097 1.4459626 -515.88782 0 1297700 -515.88782 -515.88782 -0.10576099 -0.1765403 -0.071610923 -0.06913175 -515.88782 0 1297736 -515.88782 -515.88782 0.0013699798 -0.0069718293 0.0079736058 0.003108163 -515.88782 0 Loop time of 0.370577 on 1 procs for 369 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 = -515.887311752 -515.887817203 -515.887817203 Force two-norm initial, final = 0.293579 2.81608e-05 Force max component initial, final = 0.229414 6.3033e-06 Final line search alpha, max atom move = 1 6.3033e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31254 | 0.31254 | 0.31254 | 0.0 | 84.34 Neigh | 0.015703 | 0.015703 | 0.015703 | 0.0 | 4.24 Comm | 0.010825 | 0.010825 | 0.010825 | 0.0 | 2.92 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.09 Other | | 0.03109 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297736 -515.92328 -515.92328 -219.42532 32.723328 -261.3383 -429.661 -515.92328 0 1297800 -515.92426 -515.92426 -6.3437673 -2.0892781 -7.8082849 -9.133739 -515.92426 0 1297900 -515.92427 -515.92427 -2.7938904 -2.8301906 -1.9877418 -3.5637387 -515.92427 0 1298000 -515.92427 -515.92427 -2.7812982 -2.0604568 -2.7256162 -3.5578215 -515.92427 0 1298100 -515.92428 -515.92428 1.6785563 -1.6416624 3.6228196 3.0545117 -515.92428 0 1298200 -515.92428 -515.92428 0.026700889 -0.38851802 0.14642803 0.32219266 -515.92428 0 1298300 -515.92428 -515.92428 -0.35250613 -0.33599867 -0.082114807 -0.63940492 -515.92428 0 1298400 -515.92428 -515.92428 -0.049402143 -0.055113637 0.063183537 -0.15627633 -515.92428 0 1298500 -515.92428 -515.92428 0.003486883 0.026836458 0.0021187822 -0.018494591 -515.92428 0 1298600 -515.92428 -515.92428 3.1783534e-06 8.35148e-05 2.1358748e-05 -9.5338487e-05 -515.92428 0 1298700 -515.92428 -515.92428 -1.6365087e-08 -4.6030841e-08 1.7376623e-07 -1.7683065e-07 -515.92428 0 1298758 -515.92428 -515.92428 1.2425665e-08 9.6892772e-09 1.1758167e-08 1.5829551e-08 -515.92428 0 Loop time of 1.04848 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 = -515.923281536 -515.924277674 -515.924277674 Force two-norm initial, final = 0.428884 1.7831e-11 Force max component initial, final = 0.339649 1.25132e-11 Final line search alpha, max atom move = 1 1.25132e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89953 | 0.89953 | 0.89953 | 0.0 | 85.79 Neigh | 0.023464 | 0.023464 | 0.023464 | 0.0 | 2.24 Comm | 0.030607 | 0.030607 | 0.030607 | 0.0 | 2.92 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.10 Other | | 0.09366 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298758 -515.96905 -515.96905 -215.67675 191.59721 -334.28724 -504.34023 -515.96905 0 1298800 -515.97036 -515.97036 6.9104719 -3.2207647 5.6145561 18.337624 -515.97036 0 1298900 -515.97041 -515.97041 -1.1646505 2.6577581 -5.6871011 -0.46460858 -515.97041 0 1299000 -515.97041 -515.97041 -0.026879261 -0.10576413 -0.079447154 0.1045735 -515.97041 0 1299100 -515.97041 -515.97041 -0.00027544484 -0.0013289425 0.0020323493 -0.0015297413 -515.97041 0 1299105 -515.97041 -515.97041 4.5603865e-05 -0.00026660374 -9.3006531e-05 0.00049642187 -515.97041 0 Loop time of 0.364539 on 1 procs for 347 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 = -515.969051496 -515.970407677 -515.970407677 Force two-norm initial, final = 0.53256 7.76188e-07 Force max component initial, final = 0.398623 3.92373e-07 Final line search alpha, max atom move = 1 3.92373e-07 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29633 | 0.29633 | 0.29633 | 0.0 | 81.29 Neigh | 0.02707 | 0.02707 | 0.02707 | 0.0 | 7.43 Comm | 0.0114 | 0.0114 | 0.0114 | 0.0 | 3.13 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.09 Other | | 0.02932 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299105 -516.01819 -516.01819 -172.50439 330.16559 -386.46605 -461.21272 -516.01819 0 1299200 -516.01948 -516.01948 -8.7612674 -2.9221095 -23.941606 0.57991368 -516.01948 0 1299300 -516.01949 -516.01949 0.052552615 -0.023004688 -0.042827654 0.22349019 -516.01949 0 1299400 -516.01949 -516.01949 -0.022760587 -0.056847942 0.17051347 -0.18194729 -516.01949 0 1299410 -516.01949 -516.01949 -0.017629558 0.0044486627 -0.002946814 -0.054390524 -516.01949 0 Loop time of 0.334039 on 1 procs for 305 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 = -516.018190038 -516.019490815 -516.019490815 Force two-norm initial, final = 0.570359 4.97903e-05 Force max component initial, final = 0.364477 4.29844e-05 Final line search alpha, max atom move = 1 4.29844e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26715 | 0.26715 | 0.26715 | 0.0 | 79.97 Neigh | 0.02838 | 0.02838 | 0.02838 | 0.0 | 8.50 Comm | 0.010431 | 0.010431 | 0.010431 | 0.0 | 3.12 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.10 Other | | 0.02768 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1299410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299410 -516.0619 -516.0619 -96.746224 444.85387 -423.89977 -311.19278 -516.0619 0 1299500 -516.06276 -516.06276 15.140221 -7.2482241 21.075066 31.59382 -516.06276 0 1299600 -516.06276 -516.06276 -0.30654031 0.041191995 0.10889942 -1.0697124 -516.06276 0 1299700 -516.06276 -516.06276 -0.40837738 0.37243023 -0.43823898 -1.1593234 -516.06276 0 1299800 -516.06276 -516.06276 0.087917163 0.20810415 -0.056579966 0.1122273 -516.06276 0 1299900 -516.06276 -516.06276 -0.0010336143 -0.0026008188 0.0049594651 -0.0054594891 -516.06276 0 1300000 -516.06276 -516.06276 -5.882758e-06 -8.0095454e-05 0.00014098133 -7.8534146e-05 -516.06276 0 1300064 -516.06276 -516.06276 7.1488622e-06 8.0142101e-06 8.2931573e-06 5.1392191e-06 -516.06276 0 Loop time of 0.649528 on 1 procs for 654 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 = -516.061897997 -516.062759662 -516.062759662 Force two-norm initial, final = 0.563489 1.52695e-08 Force max component initial, final = 0.351503 6.55351e-09 Final line search alpha, max atom move = 1 6.55351e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55478 | 0.55478 | 0.55478 | 0.0 | 85.41 Neigh | 0.019891 | 0.019891 | 0.019891 | 0.0 | 3.06 Comm | 0.019017 | 0.019017 | 0.019017 | 0.0 | 2.93 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.09 Other | | 0.05511 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1300064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300064 -516.08972 -516.08972 -28.687136 501.52011 -448.88963 -138.6919 -516.08972 0 1300100 -516.09006 -516.09006 12.633933 12.603811 8.9533365 16.344652 -516.09006 0 1300200 -516.09007 -516.09007 -0.57883208 -0.50363741 -1.0567236 -0.17613528 -516.09007 0 1300300 -516.09007 -516.09007 -0.020241464 -0.031695712 -0.018730711 -0.010297969 -516.09007 0 1300400 -516.09007 -516.09007 0.00093186634 0.0020194919 -0.0066387117 0.0074148187 -516.09007 0 1300460 -516.09007 -516.09007 0.00016425919 0.00017053337 0.00016964948 0.00015259474 -516.09007 0 Loop time of 0.389099 on 1 procs for 396 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 = -516.089717227 -516.09006628 -516.09006628 Force two-norm initial, final = 0.55 2.26608e-07 Force max component initial, final = 0.396245 1.34698e-07 Final line search alpha, max atom move = 1 1.34698e-07 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33151 | 0.33151 | 0.33151 | 0.0 | 85.20 Neigh | 0.012236 | 0.012236 | 0.012236 | 0.0 | 3.14 Comm | 0.011201 | 0.011201 | 0.011201 | 0.0 | 2.88 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.10 Other | | 0.03367 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1300460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300460 -516.09159 -516.09159 -6.5386125 467.05142 -459.94967 -26.717589 -516.09159 0 1300500 -516.09168 -516.09168 0.056430413 -0.045870538 0.48670014 -0.27153836 -516.09168 0 1300600 -516.09168 -516.09168 0.017089141 -0.026744776 0.22257812 -0.14456592 -516.09168 0 1300700 -516.09168 -516.09168 -0.0023507623 0.00044136824 -0.01635283 0.0088591753 -516.09168 0 1300741 -516.09168 -516.09168 -0.00032620257 0.00054640848 -0.0008725304 -0.0006524858 -516.09168 0 Loop time of 0.266268 on 1 procs for 281 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 = -516.091593188 -516.091680562 -516.091680562 Force two-norm initial, final = 0.518348 1.10938e-06 Force max component initial, final = 0.369001 6.8951e-07 Final line search alpha, max atom move = 1 6.8951e-07 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23374 | 0.23374 | 0.23374 | 0.0 | 87.78 Neigh | 0.0015337 | 0.0015337 | 0.0015337 | 0.0 | 0.58 Comm | 0.0073292 | 0.0073292 | 0.0073292 | 0.0 | 2.75 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.11 Other | | 0.02331 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300741 -516.05916 -516.05916 32.620981 383.60583 -445.96032 160.21743 -516.05916 0 1300800 -516.05958 -516.05958 10.280134 35.59485 15.825614 -20.580061 -516.05958 0 1300900 -516.05958 -516.05958 1.3404483 1.8921868 1.7134528 0.41570523 -516.05958 0 1301000 -516.05958 -516.05958 0.60070183 1.0552938 -0.05789126 0.80470295 -516.05958 0 1301100 -516.05958 -516.05958 0.077625368 0.59270816 0.36944903 -0.72928108 -516.05958 0 1301200 -516.05958 -516.05958 0.26873029 0.2426054 0.47798533 0.085600156 -516.05958 0 1301300 -516.05958 -516.05958 0.22763249 0.18103597 0.17352057 0.32834094 -516.05958 0 1301400 -516.05958 -516.05958 -0.009417062 -0.0071204066 -0.061834488 0.040703709 -516.05958 0 1301500 -516.05958 -516.05958 0.00014452674 0.00014795557 5.7392542e-05 0.00022823212 -516.05958 0 1301504 -516.05958 -516.05958 -0.00011143723 -0.00051464755 -0.00044839894 0.00062873481 -516.05958 0 Loop time of 0.74679 on 1 procs for 763 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.059162735 -516.059584518 -516.059584518 Force two-norm initial, final = 0.493216 7.91361e-07 Force max component initial, final = 0.352335 4.96721e-07 Final line search alpha, max atom move = 1 4.96721e-07 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65055 | 0.65055 | 0.65055 | 0.0 | 87.11 Neigh | 0.0091574 | 0.0091574 | 0.0091574 | 0.0 | 1.23 Comm | 0.021977 | 0.021977 | 0.021977 | 0.0 | 2.94 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.10 Other | | 0.06421 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301504 -515.9883 -515.9883 226.25648 343.278 -376.71319 712.20463 -515.9883 0 1301600 -515.99079 -515.99079 11.87959 2.2801309 21.863113 11.495526 -515.99079 0 1301700 -515.9908 -515.9908 -0.77871048 1.2826741 -3.6618877 0.043082184 -515.9908 0 1301800 -515.9908 -515.9908 1.8868731 3.0140609 1.251645 1.3949136 -515.9908 0 1301900 -515.9908 -515.9908 0.0073338264 0.020358202 0.00027457264 0.0013687045 -515.9908 0 1301947 -515.9908 -515.9908 -0.00019978475 -0.0090225875 0.011490698 -0.0030674644 -515.9908 0 Loop time of 0.468148 on 1 procs for 443 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 = -515.988301234 -515.990799775 -515.990799775 Force two-norm initial, final = 0.73616 1.31068e-05 Force max component initial, final = 0.562702 9.08178e-06 Final line search alpha, max atom move = 1 9.08178e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38927 | 0.38927 | 0.38927 | 0.0 | 83.15 Neigh | 0.025465 | 0.025465 | 0.025465 | 0.0 | 5.44 Comm | 0.014015 | 0.014015 | 0.014015 | 0.0 | 2.99 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.10 Other | | 0.03886 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1301947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301947 -515.88358 -515.88358 421.51103 275.11835 -278.39869 1267.8134 -515.88358 0 1302000 -515.88963 -515.88963 57.080486 24.94795 93.516928 52.77658 -515.88963 0 1302100 -515.88983 -515.88983 7.5979306 -3.5404424 13.520227 12.814007 -515.88983 0 1302200 -515.88983 -515.88983 2.0454234 1.6126184 1.4115375 3.1121142 -515.88983 0 1302300 -515.88983 -515.88983 1.2296585 2.618554 1.3035342 -0.23311282 -515.88983 0 1302400 -515.88983 -515.88983 -0.011296526 -0.0035868388 -0.0052486862 -0.025054052 -515.88983 0 1302500 -515.88983 -515.88983 -0.0016977811 -0.0015651726 -0.0016620103 -0.0018661605 -515.88983 0 1302600 -515.88983 -515.88983 -2.4691749e-05 -0.00012055409 3.0722565e-05 1.5756277e-05 -515.88983 0 1302700 -515.88983 -515.88983 -1.1925935e-06 1.421553e-05 2.5081763e-05 -4.2875074e-05 -515.88983 0 1302800 -515.88983 -515.88983 7.253605e-08 6.9418462e-08 9.4926323e-08 5.3263366e-08 -515.88983 0 1302816 -515.88983 -515.88983 1.0011126e-08 1.1381976e-08 1.2215874e-08 6.4355258e-09 -515.88983 0 Loop time of 0.866992 on 1 procs for 869 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 = -515.883584365 -515.889833636 -515.889833636 Force two-norm initial, final = 1.11888 1.48016e-11 Force max component initial, final = 1.00185 9.65729e-12 Final line search alpha, max atom move = 1 9.65729e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73152 | 0.73152 | 0.73152 | 0.0 | 84.37 Neigh | 0.034612 | 0.034612 | 0.034612 | 0.0 | 3.99 Comm | 0.025444 | 0.025444 | 0.025444 | 0.0 | 2.93 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.10 Other | | 0.07439 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302816 -515.75714 -515.75714 564.95931 196.53955 -179.87504 1678.2134 -515.75714 0 1302900 -515.76677 -515.76677 -311.54684 -238.99903 -429.09665 -266.54486 -515.76677 0 1303000 -515.76684 -515.76684 0.3866472 -0.7772661 1.4894431 0.44776466 -515.76684 0 1303100 -515.76684 -515.76684 -0.43262857 -0.14733019 -0.9883189 -0.16223662 -515.76684 0 1303200 -515.76684 -515.76684 0.029334042 0.50409109 0.073666612 -0.48975558 -515.76684 0 1303279 -515.76684 -515.76684 -0.0015856448 -0.0020878456 -0.0011690185 -0.0015000704 -515.76684 0 Loop time of 0.480227 on 1 procs for 463 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 = -515.75714006 -515.766840452 -515.766840452 Force two-norm initial, final = 1.43138 2.88653e-06 Force max component initial, final = 1.32656 1.65111e-06 Final line search alpha, max atom move = 1 1.65111e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39437 | 0.39437 | 0.39437 | 0.0 | 82.12 Neigh | 0.031986 | 0.031986 | 0.031986 | 0.0 | 6.66 Comm | 0.014469 | 0.014469 | 0.014469 | 0.0 | 3.01 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.10 Other | | 0.03886 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303279 -515.62147 -515.62147 672.53805 136.62638 -79.83825 1960.826 -515.62147 0 1303300 -515.63251 -515.63251 415.5493 449.655 572.6456 224.34731 -515.63251 0 1303400 -515.63389 -515.63389 -3.074113 -2.4151563 -6.2768599 -0.53032283 -515.63389 0 1303500 -515.6339 -515.6339 -1.5393062 2.6643867 0.77693133 -8.0592366 -515.6339 0 1303600 -515.6339 -515.6339 -0.86985705 -0.33368351 -0.1746536 -2.1012341 -515.6339 0 1303700 -515.6339 -515.6339 -0.01097455 0.0011770191 0.00058714119 -0.034687809 -515.6339 0 1303763 -515.6339 -515.6339 0.0006964518 -0.00033938029 0.0014070306 0.0010217051 -515.6339 0 Loop time of 0.504403 on 1 procs for 484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.621467272 -515.633902498 -515.633902498 Force two-norm initial, final = 1.65289 1.96987e-06 Force max component initial, final = 1.55055 1.11315e-06 Final line search alpha, max atom move = 1 1.11315e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40911 | 0.40911 | 0.40911 | 0.0 | 81.11 Neigh | 0.038545 | 0.038545 | 0.038545 | 0.0 | 7.64 Comm | 0.015624 | 0.015624 | 0.015624 | 0.0 | 3.10 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.10 Other | | 0.04053 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1303763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303763 -515.48873 -515.48873 690.29282 40.398389 -29.545811 2060.0259 -515.48873 0 1303800 -515.50125 -515.50125 -28.766676 -56.624414 -22.467594 -7.2080208 -515.50125 0 1303900 -515.50188 -515.50188 1.4043832 3.7371468 -3.114088 3.5900908 -515.50188 0 1304000 -515.50188 -515.50188 -0.63215081 -0.88196441 -2.3887483 1.3742602 -515.50188 0 1304100 -515.50188 -515.50188 -0.24749271 -0.15671281 -0.32011653 -0.26564878 -515.50188 0 1304200 -515.50188 -515.50188 0.157418 0.0023254963 0.22962926 0.24029926 -515.50188 0 1304271 -515.50188 -515.50188 -0.034764845 -0.091684262 0.021505331 -0.034115605 -515.50188 0 Loop time of 0.538382 on 1 procs for 508 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.488733144 -515.501879284 -515.501879284 Force two-norm initial, final = 1.72788 8.30178e-05 Force max component initial, final = 1.62975 7.25798e-05 Final line search alpha, max atom move = 1 7.25798e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44051 | 0.44051 | 0.44051 | 0.0 | 81.82 Neigh | 0.036991 | 0.036991 | 0.036991 | 0.0 | 6.87 Comm | 0.016364 | 0.016364 | 0.016364 | 0.0 | 3.04 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.09 Other | | 0.04392 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 85 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304271 -515.36467 -515.36467 661.74978 -41.242008 1.7908601 2024.7005 -515.36467 0 1304300 -515.37592 -515.37592 7.8487439 -7.5332995 25.502303 5.5772284 -515.37592 0 1304400 -515.37699 -515.37699 12.651011 -4.7716447 4.239819 38.48486 -515.37699 0 1304500 -515.37701 -515.37701 0.76653915 0.83285401 0.63143727 0.83532618 -515.37701 0 1304600 -515.37701 -515.37701 -0.33528004 -0.41294772 -0.94565722 0.35276482 -515.37701 0 1304700 -515.37701 -515.37701 -0.34654556 0.0018044426 -0.25106121 -0.79037991 -515.37701 0 1304800 -515.37701 -515.37701 -0.0017717454 0.0026175511 0.0062373131 -0.0141701 -515.37701 0 1304900 -515.37701 -515.37701 -3.858896e-05 -3.231683e-05 -5.2371157e-05 -3.1078893e-05 -515.37701 0 1305000 -515.37701 -515.37701 -5.0075529e-08 1.9818289e-07 -2.5522393e-07 -9.3185554e-08 -515.37701 0 1305061 -515.37701 -515.37701 1.3021587e-07 1.8132041e-07 1.5897047e-07 5.035673e-08 -515.37701 0 Loop time of 0.78177 on 1 procs for 790 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 = -515.36466735 -515.377010228 -515.377010228 Force two-norm initial, final = 1.6953 1.96767e-10 Force max component initial, final = 1.60259 1.43609e-10 Final line search alpha, max atom move = 1 1.43609e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66563 | 0.66563 | 0.66563 | 0.0 | 85.14 Neigh | 0.027486 | 0.027486 | 0.027486 | 0.0 | 3.52 Comm | 0.023077 | 0.023077 | 0.023077 | 0.0 | 2.95 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.09 Other | | 0.0647 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1305061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305061 -515.2518 -515.2518 581.14909 -142.01955 5.4767271 1879.9901 -515.2518 0 1305100 -515.26191 -515.26191 15.393154 -80.321246 118.34793 8.1527819 -515.26191 0 1305200 -515.2623 -515.2623 -14.628471 -27.869608 -13.151811 -2.8639922 -515.2623 0 1305300 -515.2623 -515.2623 0.45764633 -1.0344005 6.0541806 -3.6468412 -515.2623 0 1305400 -515.2623 -515.2623 -1.0567666 -1.9044433 -0.77084628 -0.49501008 -515.2623 0 1305500 -515.2623 -515.2623 0.047003098 0.073260143 0.052796741 0.01495241 -515.2623 0 1305600 -515.2623 -515.2623 0.0025663989 0.0038071488 0.0015937729 0.002298275 -515.2623 0 1305700 -515.2623 -515.2623 0.00033454021 0.00026500293 0.00021373052 0.00052488718 -515.2623 0 1305788 -515.2623 -515.2623 -3.9466935e-06 0.00012218339 0.00015973846 -0.00029376193 -515.2623 0 Loop time of 0.736872 on 1 procs for 727 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.251798485 -515.262304469 -515.262304469 Force two-norm initial, final = 1.57604 3.13147e-07 Force max component initial, final = 1.48877 2.32607e-07 Final line search alpha, max atom move = 1 2.32607e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60663 | 0.60663 | 0.60663 | 0.0 | 82.33 Neigh | 0.045306 | 0.045306 | 0.045306 | 0.0 | 6.15 Comm | 0.021986 | 0.021986 | 0.021986 | 0.0 | 2.98 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.10 Other | | 0.06209 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1305788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305788 -515.15169 -515.15169 537.79311 -135.55519 38.602976 1710.3315 -515.15169 0 1305800 -515.15867 -515.15867 157.19438 347.56394 -39.004373 163.02356 -515.15867 0 1305900 -515.16033 -515.16033 -25.974105 -37.855899 -36.303323 -3.7630924 -515.16033 0 1306000 -515.16034 -515.16034 -2.6761474 -4.1926801 -2.3312013 -1.5045608 -515.16034 0 1306100 -515.16034 -515.16034 0.22373741 -0.61963407 1.0880857 0.20276061 -515.16034 0 1306200 -515.16034 -515.16034 0.36957847 -0.28245655 0.6103137 0.78087825 -515.16034 0 1306291 -515.16034 -515.16034 -0.022232379 -0.018809429 -0.016733982 -0.031153727 -515.16034 0 Loop time of 0.51704 on 1 procs for 503 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 = -515.151693846 -515.160336166 -515.160336166 Force two-norm initial, final = 1.43315 3.18441e-05 Force max component initial, final = 1.35502 2.468e-05 Final line search alpha, max atom move = 1 2.468e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42842 | 0.42842 | 0.42842 | 0.0 | 82.86 Neigh | 0.030121 | 0.030121 | 0.030121 | 0.0 | 5.83 Comm | 0.015255 | 0.015255 | 0.015255 | 0.0 | 2.95 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.09 Other | | 0.04267 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1306291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306291 -515.0662 -515.0662 486.68069 -108.78291 65.562909 1503.2621 -515.0662 0 1306300 -515.07153 -515.07153 -254.35461 -423.48994 -7.9733459 -331.60055 -515.07153 0 1306400 -515.07288 -515.07288 -4.2213781 -18.520453 -2.969838 8.8261565 -515.07288 0 1306500 -515.07289 -515.07289 -1.9453748 -0.28910338 -8.1087252 2.5617043 -515.07289 0 1306600 -515.07289 -515.07289 2.3109914 0.55362464 4.9067209 1.4726287 -515.07289 0 1306700 -515.07289 -515.07289 0.5940481 -0.57645799 0.97941995 1.3791823 -515.07289 0 1306800 -515.07289 -515.07289 -0.0038052618 -0.005248873 0.0093955977 -0.01556251 -515.07289 0 1306834 -515.07289 -515.07289 -0.038801924 -0.00041007082 -0.053344989 -0.062650711 -515.07289 0 Loop time of 0.568313 on 1 procs for 543 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 = -515.066202145 -515.072894042 -515.072894042 Force two-norm initial, final = 1.25895 6.53228e-05 Force max component initial, final = 1.19147 4.96544e-05 Final line search alpha, max atom move = 1 4.96544e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4604 | 0.4604 | 0.4604 | 0.0 | 81.01 Neigh | 0.043572 | 0.043572 | 0.043572 | 0.0 | 7.67 Comm | 0.017443 | 0.017443 | 0.017443 | 0.0 | 3.07 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.10 Other | | 0.04623 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1306834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306834 -514.99595 -514.99595 419.07358 -70.682481 59.798845 1268.1044 -514.99595 0 1306900 -515.00061 -515.00061 35.50276 80.690007 71.682581 -45.864307 -515.00061 0 1307000 -515.00072 -515.00072 -0.75736069 0.30106271 -1.1598536 -1.4132912 -515.00072 0 1307100 -515.00072 -515.00072 -0.070833241 0.13227509 0.37073542 -0.71551023 -515.00072 0 1307200 -515.00072 -515.00072 -0.097170769 0.11915568 -0.069987293 -0.34068069 -515.00072 0 1307300 -515.00072 -515.00072 -0.013765894 0.0013211849 -0.012454421 -0.030164444 -515.00072 0 1307400 -515.00072 -515.00072 -7.5480376e-05 -0.00011773785 -0.0001119417 3.2384173e-06 -515.00072 0 1307449 -515.00072 -515.00072 6.4677628e-05 -0.00026444886 0.0005559585 -9.7476755e-05 -515.00072 0 Loop time of 0.650343 on 1 procs for 615 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 = -514.995950241 -515.000721559 -515.000721559 Force two-norm initial, final = 1.06062 5.07695e-07 Force max component initial, final = 1.00548 4.40955e-07 Final line search alpha, max atom move = 1 4.40955e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53196 | 0.53196 | 0.53196 | 0.0 | 81.80 Neigh | 0.043025 | 0.043025 | 0.043025 | 0.0 | 6.62 Comm | 0.019793 | 0.019793 | 0.019793 | 0.0 | 3.04 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.09 Other | | 0.05482 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 87 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307449 -514.94035 -514.94035 343.64146 -24.883724 33.324012 1022.4841 -514.94035 0 1307500 -514.94339 -514.94339 -25.063345 -6.6027833 -33.964734 -34.622517 -514.94339 0 1307600 -514.94349 -514.94349 -0.80658144 -0.29256116 1.1824655 -3.3096487 -514.94349 0 1307700 -514.94349 -514.94349 -0.390348 -0.59284498 -0.17082415 -0.40737489 -514.94349 0 1307800 -514.94349 -514.94349 -0.17795355 -0.18978536 -0.19717323 -0.14690208 -514.94349 0 1307900 -514.94349 -514.94349 -0.0092398525 0.055397255 -0.072055146 -0.011061666 -514.94349 0 1308000 -514.94349 -514.94349 -0.0078831231 0.020625171 -0.033160917 -0.011113624 -514.94349 0 1308060 -514.94349 -514.94349 -0.0021271139 0.00074611668 0.0035161716 -0.01064363 -514.94349 0 Loop time of 0.619469 on 1 procs for 611 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 = -514.940353093 -514.94349312 -514.94349312 Force two-norm initial, final = 0.853498 9.18782e-06 Force max component initial, final = 0.811003 8.44211e-06 Final line search alpha, max atom move = 1 8.44211e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52194 | 0.52194 | 0.52194 | 0.0 | 84.26 Neigh | 0.025312 | 0.025312 | 0.025312 | 0.0 | 4.09 Comm | 0.018288 | 0.018288 | 0.018288 | 0.0 | 2.95 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.10 Other | | 0.05321 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308060 -514.89941 -514.89941 293.63245 41.596178 44.298103 795.00305 -514.89941 0 1308100 -514.90125 -514.90125 -1.3374943 10.274555 5.040926 -19.327964 -514.90125 0 1308200 -514.90133 -514.90133 -4.7327228 -1.75089 -9.0638064 -3.3834721 -514.90133 0 1308300 -514.90133 -514.90133 0.72590396 -0.59656658 1.082354 1.6919244 -514.90133 0 1308400 -514.90133 -514.90133 0.031523885 0.0037174949 0.11483471 -0.023980551 -514.90133 0 1308474 -514.90133 -514.90133 -0.00010728293 -0.00010941212 -0.00011112381 -0.00010131284 -514.90133 0 Loop time of 0.429278 on 1 procs for 414 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 = -514.899407501 -514.901333293 -514.901333293 Force two-norm initial, final = 0.664609 2.25145e-07 Force max component initial, final = 0.630752 8.81857e-08 Final line search alpha, max atom move = 1 8.81857e-08 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35482 | 0.35482 | 0.35482 | 0.0 | 82.66 Neigh | 0.025365 | 0.025365 | 0.025365 | 0.0 | 5.91 Comm | 0.012842 | 0.012842 | 0.012842 | 0.0 | 2.99 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.09 Other | | 0.03577 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1308474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308474 -514.87346 -514.87346 251.36626 122.97772 55.421444 575.69963 -514.87346 0 1308500 -514.87439 -514.87439 35.230555 -6.3445709 80.172329 31.863905 -514.87439 0 1308600 -514.87449 -514.87449 0.27221087 -10.199089 5.0542612 5.9614605 -514.87449 0 1308700 -514.87449 -514.87449 0.92879175 1.385056 -0.87892067 2.28024 -514.87449 0 1308800 -514.87449 -514.87449 0.0009803416 0.0020514086 0.0015238263 -0.00063421014 -514.87449 0 1308847 -514.87449 -514.87449 -7.9712596e-05 0.00071398136 -0.00045255023 -0.00050056891 -514.87449 0 Loop time of 0.393474 on 1 procs for 373 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 = -514.873461466 -514.874487812 -514.874487812 Force two-norm initial, final = 0.49153 1.22934e-06 Force max component initial, final = 0.456868 5.667e-07 Final line search alpha, max atom move = 1 5.667e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32083 | 0.32083 | 0.32083 | 0.0 | 81.54 Neigh | 0.027379 | 0.027379 | 0.027379 | 0.0 | 6.96 Comm | 0.012295 | 0.012295 | 0.012295 | 0.0 | 3.12 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.09 Other | | 0.03253 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308847 -514.86083 -514.86083 83.696414 -27.108656 7.7837761 270.41412 -514.86083 0 1308900 -514.86105 -514.86105 -13.244103 -13.935116 -15.844479 -9.9527136 -514.86105 0 1309000 -514.86106 -514.86106 0.085143186 0.19961591 0.25853101 -0.20271736 -514.86106 0 1309100 -514.86106 -514.86106 -0.0036265108 -0.01759631 -0.020444748 0.027161526 -514.86106 0 1309200 -514.86106 -514.86106 -6.8717602e-06 -0.00051625271 0.00063835449 -0.00014271706 -514.86106 0 1309244 -514.86106 -514.86106 -0.00025692463 -0.00014486613 -0.0001718989 -0.00045400886 -514.86106 0 Loop time of 0.393145 on 1 procs for 397 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 = -514.860833814 -514.861064304 -514.861064304 Force two-norm initial, final = 0.226654 4.03237e-07 Force max component initial, final = 0.214641 3.60365e-07 Final line search alpha, max atom move = 1 3.60365e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33215 | 0.33215 | 0.33215 | 0.0 | 84.49 Neigh | 0.015315 | 0.015315 | 0.015315 | 0.0 | 3.90 Comm | 0.011536 | 0.011536 | 0.011536 | 0.0 | 2.93 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.10 Other | | 0.03368 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1309244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309244 -514.85865 -514.85865 12.858238 2.053578 -9.7237265 46.244863 -514.85865 0 1309300 -514.85866 -514.85866 -0.017430729 0.038160838 -0.15314748 0.062694452 -514.85866 0 1309400 -514.85866 -514.85866 -0.024006581 -0.019495425 -0.037112877 -0.015411442 -514.85866 0 1309500 -514.85866 -514.85866 -0.031758308 -0.044527373 -0.030688344 -0.020059207 -514.85866 0 1309600 -514.85866 -514.85866 0.0013539256 0.0015658822 0.00032061341 0.0021752812 -514.85866 0 1309700 -514.85866 -514.85866 5.4574543e-08 -3.0446581e-06 3.5652831e-06 -3.569014e-07 -514.85866 0 1309800 -514.85866 -514.85866 4.2790518e-08 1.6749384e-07 -4.0597563e-08 1.4752755e-09 -514.85866 0 1309853 -514.85866 -514.85866 -2.5280336e-09 -2.3064898e-09 -4.4416306e-09 -8.3598043e-10 -514.85866 0 Loop time of 0.592364 on 1 procs for 609 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.858652095 -514.858659006 -514.858659006 Force two-norm initial, final = 0.0393963 9.24371e-12 Force max component initial, final = 0.0367095 3.52585e-12 Final line search alpha, max atom move = 1 3.52585e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51849 | 0.51849 | 0.51849 | 0.0 | 87.53 Neigh | 0.0042007 | 0.0042007 | 0.0042007 | 0.0 | 0.71 Comm | 0.016555 | 0.016555 | 0.016555 | 0.0 | 2.79 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.10 Other | | 0.05238 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309853 -514.86716 -514.86716 -45.987615 36.259825 -9.4898352 -164.73284 -514.86716 0 1309900 -514.86724 -514.86724 20.019968 35.905387 -2.1674468 26.321963 -514.86724 0 1310000 -514.86725 -514.86725 1.1884333 1.6924626 0.58747669 1.2853606 -514.86725 0 1310100 -514.86725 -514.86725 1.189149 1.8889954 0.15414042 1.5243113 -514.86725 0 1310200 -514.86725 -514.86725 0.86451977 1.1813711 0.84463601 0.56755215 -514.86725 0 1310300 -514.86725 -514.86725 0.26312448 0.46521003 0.33400534 -0.009841934 -514.86725 0 1310400 -514.86725 -514.86725 0.20142321 0.39659319 0.013459754 0.1942167 -514.86725 0 1310435 -514.86725 -514.86725 -0.028033522 -0.025688023 -0.068516156 0.010103613 -514.86725 0 Loop time of 0.572791 on 1 procs for 582 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 = -514.867157637 -514.867246389 -514.867246389 Force two-norm initial, final = 0.140628 7.44652e-05 Force max component initial, final = 0.130768 5.43872e-05 Final line search alpha, max atom move = 1 5.43872e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49472 | 0.49472 | 0.49472 | 0.0 | 86.37 Neigh | 0.010831 | 0.010831 | 0.010831 | 0.0 | 1.89 Comm | 0.016186 | 0.016186 | 0.016186 | 0.0 | 2.83 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.11 Other | | 0.05032 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1310435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310435 -514.88713 -514.88713 -177.95731 -44.339708 -63.391798 -426.14041 -514.88713 0 1310500 -514.88772 -514.88772 -2.4593315 -3.0285999 -1.7598988 -2.5894957 -514.88772 0 1310600 -514.88774 -514.88774 -0.082453163 -0.7180353 1.6394979 -1.1688221 -514.88774 0 1310700 -514.88774 -514.88774 1.1679316 2.2350082 0.55599068 0.71279587 -514.88774 0 1310800 -514.88774 -514.88774 0.085773959 0.036000562 0.19652891 0.024792401 -514.88774 0 1310900 -514.88774 -514.88774 0.10904674 0.059729683 0.13099247 0.13641806 -514.88774 0 1311000 -514.88774 -514.88774 0.040422513 -0.15530938 0.086420772 0.19015615 -514.88774 0 1311100 -514.88774 -514.88774 0.02776638 0.029374666 0.01942395 0.034500525 -514.88774 0 1311120 -514.88774 -514.88774 0.0058968613 0.016589757 0.023589674 -0.022488847 -514.88774 0 Loop time of 0.717369 on 1 procs for 685 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 = -514.887132698 -514.887736227 -514.887736227 Force two-norm initial, final = 0.360572 3.66689e-05 Force max component initial, final = 0.338263 1.87225e-05 Final line search alpha, max atom move = 1 1.87225e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59746 | 0.59746 | 0.59746 | 0.0 | 83.28 Neigh | 0.035111 | 0.035111 | 0.035111 | 0.0 | 4.89 Comm | 0.021887 | 0.021887 | 0.021887 | 0.0 | 3.05 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.09 Other | | 0.06213 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1311120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311120 -514.92192 -514.92192 -261.77486 -63.66327 -69.320691 -652.34061 -514.92192 0 1311200 -514.92332 -514.92332 -12.640244 26.709184 -39.856708 -24.773208 -514.92332 0 1311300 -514.92335 -514.92335 1.9169685 2.956107 1.7736506 1.0211478 -514.92335 0 1311400 -514.92336 -514.92336 -0.64406145 -0.62984587 -2.234323 0.93198456 -514.92336 0 1311500 -514.92336 -514.92336 -0.0055599444 0.020180214 -0.076361144 0.039501097 -514.92336 0 1311600 -514.92336 -514.92336 -0.0012090258 -0.0021828826 0.00010071248 -0.0015449075 -514.92336 0 1311700 -514.92336 -514.92336 -2.2181738e-05 5.6787049e-05 -6.1491673e-05 -6.1840591e-05 -514.92336 0 1311757 -514.92336 -514.92336 2.9596291e-08 -1.2246785e-06 -5.4845262e-07 1.8619199e-06 -514.92336 0 Loop time of 0.649328 on 1 procs for 637 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 = -514.921922286 -514.923355417 -514.923355417 Force two-norm initial, final = 0.549294 2.24802e-09 Force max component initial, final = 0.517738 1.4777e-09 Final line search alpha, max atom move = 1 1.4777e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53209 | 0.53209 | 0.53209 | 0.0 | 81.95 Neigh | 0.040417 | 0.040417 | 0.040417 | 0.0 | 6.22 Comm | 0.020867 | 0.020867 | 0.020867 | 0.0 | 3.21 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.10 Other | | 0.05515 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1311757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311757 -514.97181 -514.97181 -297.42284 6.4351208 -58.544289 -840.15935 -514.97181 0 1311800 -514.97412 -514.97412 -17.09701 -37.55559 -22.474827 8.7393856 -514.97412 0 1311900 -514.97423 -514.97423 -23.681784 -21.800295 -41.667412 -7.5776452 -514.97423 0 1312000 -514.97423 -514.97423 -0.95996115 -1.4040249 -0.38274922 -1.0931094 -514.97423 0 1312100 -514.97423 -514.97423 -0.028799773 -0.099242702 0.10249079 -0.089647405 -514.97423 0 1312200 -514.97423 -514.97423 -4.5098682e-06 -1.3091779e-05 -2.8909905e-05 2.847208e-05 -514.97423 0 1312300 -514.97423 -514.97423 -2.4078789e-08 7.718126e-07 -2.1239966e-07 -6.3164931e-07 -514.97423 0 1312367 -514.97423 -514.97423 -7.7397544e-08 -4.3084304e-08 -7.8771114e-08 -1.1033721e-07 -514.97423 0 Loop time of 0.630392 on 1 procs for 610 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 = -514.971812146 -514.974233665 -514.974233665 Force two-norm initial, final = 0.702983 1.16094e-10 Force max component initial, final = 0.666653 8.75508e-11 Final line search alpha, max atom move = 1 8.75508e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53081 | 0.53081 | 0.53081 | 0.0 | 84.20 Neigh | 0.025301 | 0.025301 | 0.025301 | 0.0 | 4.01 Comm | 0.01876 | 0.01876 | 0.01876 | 0.0 | 2.98 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.10 Other | | 0.05477 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1312367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312367 -515.03651 -515.03651 -336.4713 62.354593 -47.655627 -1024.1129 -515.03651 0 1312400 -515.03991 -515.03991 30.580085 18.126347 127.37392 -53.760007 -515.03991 0 1312500 -515.04017 -515.04017 -27.927106 -51.187089 -19.861686 -12.732542 -515.04017 0 1312600 -515.04018 -515.04018 0.63090721 3.6428763 -1.456188 -0.29396665 -515.04018 0 1312700 -515.04018 -515.04018 -0.13176736 -0.023072322 1.1660725 -1.5383023 -515.04018 0 1312800 -515.04018 -515.04018 -0.010632323 -0.033341372 0.047480641 -0.046036238 -515.04018 0 1312900 -515.04018 -515.04018 -0.00050950593 0.001218621 -0.0073151094 0.0045679706 -515.04018 0 1312932 -515.04018 -515.04018 -0.0028906507 -0.014907375 0.0029618471 0.0032735761 -515.04018 0 Loop time of 0.626596 on 1 procs for 565 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 = -515.036507675 -515.040176019 -515.040176019 Force two-norm initial, final = 0.857861 1.23946e-05 Force max component initial, final = 0.812402 1.18214e-05 Final line search alpha, max atom move = 1 1.18214e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49437 | 0.49437 | 0.49437 | 0.0 | 78.90 Neigh | 0.060901 | 0.060901 | 0.060901 | 0.0 | 9.72 Comm | 0.01995 | 0.01995 | 0.01995 | 0.0 | 3.18 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.09 Other | | 0.0507 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1312932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312932 -515.11599 -515.11599 -425.86918 85.633897 -99.286541 -1263.9549 -515.11599 0 1313000 -515.12132 -515.12132 54.346772 71.137732 91.385624 0.5169601 -515.12132 0 1313100 -515.12138 -515.12138 -0.24398359 -0.15042868 -0.21544282 -0.36607928 -515.12138 0 1313200 -515.12138 -515.12138 -0.47776318 -0.85588776 -0.60963679 0.032235026 -515.12138 0 1313300 -515.12138 -515.12138 -0.10984678 0.39176681 -0.13785505 -0.5834521 -515.12138 0 1313355 -515.12138 -515.12138 0.0076557643 0.042592955 -0.0083907049 -0.011234957 -515.12138 0 Loop time of 0.46171 on 1 procs for 423 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.115992079 -515.121384188 -515.121384188 Force two-norm initial, final = 1.0591 4.09372e-05 Force max component initial, final = 1.00236 3.3762e-05 Final line search alpha, max atom move = 1 3.3762e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37198 | 0.37198 | 0.37198 | 0.0 | 80.57 Neigh | 0.035961 | 0.035961 | 0.035961 | 0.0 | 7.79 Comm | 0.014555 | 0.014555 | 0.014555 | 0.0 | 3.15 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.09 Other | | 0.0387 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313355 -515.21039 -515.21039 -498.14246 97.917941 -76.339185 -1516.0061 -515.21039 0 1313400 -515.2174 -515.2174 -22.556535 -32.228064 -31.087137 -4.354403 -515.2174 0 1313500 -515.21769 -515.21769 -3.5595639 0.82861605 -7.4925136 -4.0147942 -515.21769 0 1313600 -515.2177 -515.2177 0.59842905 0.49457353 1.8531336 -0.55241995 -515.2177 0 1313700 -515.2177 -515.2177 -0.35157825 -1.0601819 -0.67525711 0.68070428 -515.2177 0 1313800 -515.2177 -515.2177 -0.26220569 -0.043750937 -0.82766188 0.08479575 -515.2177 0 1313900 -515.2177 -515.2177 -0.05026722 -0.059305471 -0.0077886559 -0.083707532 -515.2177 0 Loop time of 0.569562 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 = -515.210388833 -515.217698991 -515.217698991 Force two-norm initial, final = 1.26379 9.65643e-05 Force max component initial, final = 1.20179 6.63615e-05 Final line search alpha, max atom move = 1 6.63615e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46216 | 0.46216 | 0.46216 | 0.0 | 81.14 Neigh | 0.042217 | 0.042217 | 0.042217 | 0.0 | 7.41 Comm | 0.017661 | 0.017661 | 0.017661 | 0.0 | 3.10 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.10 Other | | 0.04685 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1313900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313900 -515.31829 -515.31829 -564.06206 92.082161 -49.156499 -1735.1118 -515.31829 0 1314000 -515.32764 -515.32764 -4.3802979 -6.587957 -6.1853748 -0.36756202 -515.32764 0 1314100 -515.32769 -515.32769 -4.8826716 1.8318389 -9.7227096 -6.757144 -515.32769 0 1314200 -515.32769 -515.32769 -0.32785996 -0.38367142 -0.48493401 -0.11497445 -515.32769 0 1314300 -515.32769 -515.32769 0.0018648726 -0.0083149947 -0.0051326472 0.01904226 -515.32769 0 1314400 -515.32769 -515.32769 0.00044267812 0.0066901769 -0.0033437679 -0.0020183747 -515.32769 0 1314500 -515.32769 -515.32769 9.3517423e-06 8.0985264e-06 1.0387576e-05 9.5691249e-06 -515.32769 0 1314533 -515.32769 -515.32769 -1.2428732e-06 9.8145612e-06 -1.2551567e-05 -9.916134e-07 -515.32769 0 Loop time of 0.660296 on 1 procs for 633 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 = -515.318293488 -515.327688026 -515.327688026 Force two-norm initial, final = 1.44164 1.3119e-08 Force max component initial, final = 1.37493 9.94214e-09 Final line search alpha, max atom move = 1 9.94214e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54652 | 0.54652 | 0.54652 | 0.0 | 82.77 Neigh | 0.035882 | 0.035882 | 0.035882 | 0.0 | 5.43 Comm | 0.019902 | 0.019902 | 0.019902 | 0.0 | 3.01 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.10 Other | | 0.05723 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 1314533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314533 -515.43856 -515.43856 -673.57864 37.114107 -15.924555 -2041.9255 -515.43856 0 1314600 -515.4509 -515.4509 -69.454813 -64.026996 -134.98848 -9.3489587 -515.4509 0 1314700 -515.45124 -515.45124 5.3794372 4.5871686 6.3990494 5.1520937 -515.45124 0 1314800 -515.45125 -515.45125 -1.4535456 -4.31971 1.402781 -1.4437079 -515.45125 0 1314900 -515.45125 -515.45125 -0.36655568 -1.9317001 1.2961509 -0.46411785 -515.45125 0 1315000 -515.45125 -515.45125 -0.23939079 -0.29380001 -0.31421362 -0.11015873 -515.45125 0 1315077 -515.45125 -515.45125 0.042903479 -0.015290528 0.1042189 0.03978207 -515.45125 0 Loop time of 0.592726 on 1 procs for 544 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 = -515.438557015 -515.451253252 -515.451253252 Force two-norm initial, final = 1.68548 9.65286e-05 Force max component initial, final = 1.61733 8.2504e-05 Final line search alpha, max atom move = 1 8.2504e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47807 | 0.47807 | 0.47807 | 0.0 | 80.66 Neigh | 0.045661 | 0.045661 | 0.045661 | 0.0 | 7.70 Comm | 0.018748 | 0.018748 | 0.018748 | 0.0 | 3.16 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.09 Other | | 0.0496 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 100 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 : 1315077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315077 -515.5743 -515.5743 -740.27503 -72.782024 -17.753093 -2130.29 -515.5743 0 1315100 -515.58687 -515.58687 -39.976382 -217.70915 5.2115609 92.568445 -515.58687 0 1315200 -515.58834 -515.58834 21.142636 17.785694 18.033313 27.608902 -515.58834 0 1315300 -515.58836 -515.58836 0.074979888 0.016708839 -0.078597709 0.28682853 -515.58836 0 1315400 -515.58836 -515.58836 -0.19978932 -0.4487436 -0.131612 -0.019012354 -515.58836 0 1315500 -515.58836 -515.58836 0.47684115 0.57956447 0.64979904 0.20115995 -515.58836 0 1315600 -515.58836 -515.58836 -0.0019476826 0.0016723008 0.016300667 -0.023816016 -515.58836 0 1315604 -515.58836 -515.58836 -0.001547169 -0.0008195288 -0.0027567958 -0.0010651823 -515.58836 0 Loop time of 0.56426 on 1 procs for 527 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.574303118 -515.588359328 -515.588359328 Force two-norm initial, final = 1.76283 3.51711e-06 Force max component initial, final = 1.68637 2.18114e-06 Final line search alpha, max atom move = 1 2.18114e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46111 | 0.46111 | 0.46111 | 0.0 | 81.72 Neigh | 0.037313 | 0.037313 | 0.037313 | 0.0 | 6.61 Comm | 0.017382 | 0.017382 | 0.017382 | 0.0 | 3.08 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.09 Other | | 0.04781 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1315604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315604 -515.71878 -515.71878 -762.72682 -171.56512 0.8007751 -2117.4161 -515.71878 0 1315700 -515.73289 -515.73289 -29.644229 -28.492664 -18.105214 -42.334808 -515.73289 0 1315800 -515.73296 -515.73296 0.039363781 1.2654893 -1.3001453 0.15274733 -515.73296 0 1315900 -515.73296 -515.73296 2.3454016 2.6805007 3.7562964 0.59940777 -515.73296 0 1316000 -515.73296 -515.73296 1.4100302 0.79710727 -0.21031633 3.6432998 -515.73296 0 1316100 -515.73296 -515.73296 -0.11523081 0.0011302911 -0.52152859 0.17470587 -515.73296 0 1316200 -515.73296 -515.73296 -0.34417766 -0.53278111 -0.13438027 -0.36537161 -515.73296 0 1316300 -515.73296 -515.73296 -0.043510267 -0.04603 -0.056441163 -0.028059638 -515.73296 0 1316400 -515.73296 -515.73296 -6.9994225e-07 3.2093076e-06 1.8188465e-05 -2.3497599e-05 -515.73296 0 1316500 -515.73296 -515.73296 8.8112946e-07 6.9662308e-07 5.9754817e-07 1.3492171e-06 -515.73296 0 1316599 -515.73296 -515.73296 -3.4220273e-08 -1.4069103e-07 -5.8792675e-09 4.3909483e-08 -515.73296 0 Loop time of 0.983948 on 1 procs for 995 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 = -515.718783045 -515.732957917 -515.732957917 Force two-norm initial, final = 1.76001 1.19012e-10 Force max component initial, final = 1.67523 1.11233e-10 Final line search alpha, max atom move = 1 1.11233e-10 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83386 | 0.83386 | 0.83386 | 0.0 | 84.75 Neigh | 0.035816 | 0.035816 | 0.035816 | 0.0 | 3.64 Comm | 0.028984 | 0.028984 | 0.028984 | 0.0 | 2.95 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.09 Other | | 0.08418 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1316599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316599 -515.86283 -515.86283 -695.21944 -213.9488 87.3778 -1959.0873 -515.86283 0 1316600 -515.86336 -515.86336 405.19546 516.95286 622.801 75.832526 -515.86336 0 1316700 -515.87498 -515.87498 -99.909214 -111.54902 -149.73242 -38.446198 -515.87498 0 1316800 -515.87509 -515.87509 -3.3700871 4.842139 -13.649338 -1.3030622 -515.87509 0 1316900 -515.87509 -515.87509 -0.1784616 -1.3940403 0.81865146 0.040004059 -515.87509 0 1317000 -515.87509 -515.87509 1.2022533 0.60444658 1.4430902 1.5592233 -515.87509 0 1317100 -515.87509 -515.87509 0.02972428 0.046259744 0.063823756 -0.02091066 -515.87509 0 1317200 -515.87509 -515.87509 -0.20579396 -0.40584818 -0.0048877427 -0.20664594 -515.87509 0 1317300 -515.87509 -515.87509 0.0063803059 0.022747818 0.00823993 -0.011846831 -515.87509 0 1317400 -515.87509 -515.87509 5.3603108e-06 -5.8389129e-06 1.3799267e-05 8.120578e-06 -515.87509 0 1317500 -515.87509 -515.87509 6.1595107e-07 8.8498275e-07 -1.7044361e-07 1.1333141e-06 -515.87509 0 1317559 -515.87509 -515.87509 -3.5532916e-09 -4.7171603e-09 -8.2699895e-09 2.3272751e-09 -515.87509 0 Loop time of 0.999967 on 1 procs for 960 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.862830165 -515.875091584 -515.875091584 Force two-norm initial, final = 1.63666 3.94576e-11 Force max component initial, final = 1.5491 7.45133e-12 Final line search alpha, max atom move = 1 7.45133e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83787 | 0.83787 | 0.83787 | 0.0 | 83.79 Neigh | 0.041938 | 0.041938 | 0.041938 | 0.0 | 4.19 Comm | 0.03035 | 0.03035 | 0.03035 | 0.0 | 3.04 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.10 Other | | 0.08861 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 1317559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317559 -515.99176 -515.99176 -583.52582 -281.93647 193.99677 -1662.6378 -515.99176 0 1317600 -516.00023 -516.00023 -58.95011 -278.76764 -42.704819 144.62213 -516.00023 0 1317700 -516.00064 -516.00064 2.79415 23.713996 2.9413023 -18.272848 -516.00064 0 1317800 -516.00065 -516.00065 2.2121336 2.49665 2.0531478 2.0866028 -516.00065 0 1317900 -516.00065 -516.00065 -0.09302348 -0.78876018 -1.1598157 1.6695054 -516.00065 0 1318000 -516.00065 -516.00065 -0.026566124 -0.028962792 -0.017877209 -0.03285837 -516.00065 0 1318082 -516.00065 -516.00065 0.00054983093 0.001610877 -0.00018674343 0.00022535919 -516.00065 0 Loop time of 0.561927 on 1 procs for 523 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 = -515.991762749 -516.000651174 -516.000651174 Force two-norm initial, final = 1.40864 1.44445e-06 Force max component initial, final = 1.31406 1.27261e-06 Final line search alpha, max atom move = 1 1.27261e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45069 | 0.45069 | 0.45069 | 0.0 | 80.20 Neigh | 0.04634 | 0.04634 | 0.04634 | 0.0 | 8.25 Comm | 0.017791 | 0.017791 | 0.017791 | 0.0 | 3.17 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.10 Other | | 0.04641 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1318082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318082 -516.09116 -516.09116 -433.94565 -371.62459 306.80342 -1237.0158 -516.09116 0 1318100 -516.09546 -516.09546 -12.155727 -7.1131106 59.640211 -88.994281 -516.09546 0 1318200 -516.09608 -516.09608 -20.327981 -3.9249203 -37.018993 -20.04003 -516.09608 0 1318300 -516.0961 -516.0961 1.7171579 2.6415628 -0.11749608 2.6274068 -516.0961 0 1318400 -516.0961 -516.0961 0.20244553 0.35824811 0.69881697 -0.44972851 -516.0961 0 1318500 -516.0961 -516.0961 0.94007413 1.158391 1.2849524 0.37687899 -516.0961 0 1318600 -516.0961 -516.0961 0.42361451 0.33146269 0.47169216 0.46768868 -516.0961 0 1318700 -516.0961 -516.0961 -0.18130672 -0.029572885 0.022812344 -0.53715961 -516.0961 0 1318751 -516.0961 -516.0961 0.028734072 -0.035666241 0.025520888 0.096347567 -516.0961 0 Loop time of 0.676145 on 1 procs for 669 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 = -516.091160879 -516.096097948 -516.096097948 Force two-norm initial, final = 1.09793 8.5163e-05 Force max component initial, final = 0.977304 7.613e-05 Final line search alpha, max atom move = 1 7.613e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55856 | 0.55856 | 0.55856 | 0.0 | 82.61 Neigh | 0.03923 | 0.03923 | 0.03923 | 0.0 | 5.80 Comm | 0.020679 | 0.020679 | 0.020679 | 0.0 | 3.06 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.10 Other | | 0.05689 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 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 : 1318751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318751 -516.15053 -516.15053 -256.38853 -458.23429 412.31374 -723.24505 -516.15053 0 1318800 -516.15217 -516.15217 -75.438445 21.997058 -170.2685 -78.043898 -516.15217 0 1318900 -516.15225 -516.15225 0.52181686 0.56105652 4.0488885 -3.0444944 -516.15225 0 1319000 -516.15225 -516.15225 1.054417 2.4719126 1.0817747 -0.39043638 -516.15225 0 1319100 -516.15225 -516.15225 0.042537897 0.055617646 0.084923043 -0.012926999 -516.15225 0 1319200 -516.15225 -516.15225 -0.01643073 -0.017844549 -0.022016832 -0.0094308098 -516.15225 0 1319300 -516.15225 -516.15225 0.00090403119 -0.00010203532 0.00036036462 0.0024537643 -516.15225 0 1319400 -516.15225 -516.15225 -0.00027867483 -0.00018006829 -0.00034638691 -0.00030956929 -516.15225 0 1319415 -516.15225 -516.15225 0.00036930886 0.00039366832 0.00057552602 0.00013873225 -516.15225 0 Loop time of 0.637258 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.150528457 -516.152254715 -516.152254715 Force two-norm initial, final = 0.774695 5.67812e-07 Force max component initial, final = 0.571248 4.54395e-07 Final line search alpha, max atom move = 1 4.54395e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53029 | 0.53029 | 0.53029 | 0.0 | 83.21 Neigh | 0.034048 | 0.034048 | 0.034048 | 0.0 | 5.34 Comm | 0.019254 | 0.019254 | 0.019254 | 0.0 | 3.02 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.09 Other | | 0.05292 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 1319415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319415 -516.16714 -516.16714 -72.644901 -515.48263 492.91072 -195.36279 -516.16714 0 1319500 -516.16736 -516.16736 -2.3521425 -8.4380987 1.6231235 -0.2414524 -516.16736 0 1319600 -516.16736 -516.16736 -0.066862749 0.018272096 0.017159892 -0.23602023 -516.16736 0 1319700 -516.16736 -516.16736 0.025741465 -0.056074446 0.049961215 0.083337626 -516.16736 0 1319709 -516.16736 -516.16736 -0.043681163 -0.059068035 -0.029974101 -0.042001354 -516.16736 0 Loop time of 0.293899 on 1 procs for 294 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 = -516.167144604 -516.167363339 -516.167363339 Force two-norm initial, final = 0.586285 6.27735e-05 Force max component initial, final = 0.407088 4.66567e-05 Final line search alpha, max atom move = 1 4.66567e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2519 | 0.2519 | 0.2519 | 0.0 | 85.71 Neigh | 0.0082371 | 0.0082371 | 0.0082371 | 0.0 | 2.80 Comm | 0.0084469 | 0.0084469 | 0.0084469 | 0.0 | 2.87 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.11 Other | | 0.02495 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1319709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319709 -516.14695 -516.14695 91.632428 -525.35863 534.8954 265.36051 -516.14695 0 1319800 -516.14727 -516.14727 -3.9546877 6.4506047 -11.263402 -7.0512657 -516.14727 0 1319900 -516.14727 -516.14727 -1.9519699 -2.8357098 -0.96821996 -2.05198 -516.14727 0 1320000 -516.14727 -516.14727 -1.3032509 -2.1691592 -1.3036507 -0.43694272 -516.14727 0 1320100 -516.14727 -516.14727 3.4724457 2.6855248 5.8402429 1.8915695 -516.14727 0 1320200 -516.14727 -516.14727 0.049065635 0.15542624 0.24596338 -0.25419271 -516.14727 0 1320300 -516.14727 -516.14727 -0.039590436 -0.045812406 0.22537467 -0.29833357 -516.14727 0 1320400 -516.14727 -516.14727 0.066362204 0.10849703 0.091917431 -0.0013278485 -516.14727 0 1320500 -516.14727 -516.14727 0.0038818263 0.037018186 -0.015657471 -0.0097152359 -516.14727 0 1320558 -516.14727 -516.14727 1.0681146e-05 2.3005786e-05 3.049069e-05 -2.1453039e-05 -516.14727 0 Loop time of 0.844578 on 1 procs for 849 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 = -516.146947536 -516.147271743 -516.147271743 Force two-norm initial, final = 0.632083 6.71018e-08 Force max component initial, final = 0.422401 2.40735e-08 Final line search alpha, max atom move = 1 2.40735e-08 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73691 | 0.73691 | 0.73691 | 0.0 | 87.25 Neigh | 0.0077934 | 0.0077934 | 0.0077934 | 0.0 | 0.92 Comm | 0.024019 | 0.024019 | 0.024019 | 0.0 | 2.84 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.10 Other | | 0.07486 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 17 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 : 1320558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320558 -516.16834 -516.16834 -95.632542 -16.183594 4.525732 -275.23976 -516.16834 0 1320600 -516.16857 -516.16857 -0.49035444 11.700957 -25.81532 12.6433 -516.16857 0 1320700 -516.16858 -516.16858 0.29674564 0.999974 0.32312924 -0.43286632 -516.16858 0 1320800 -516.16858 -516.16858 0.0011778585 0.0020534553 0.001264567 0.00021555314 -516.16858 0 1320900 -516.16858 -516.16858 3.7782703e-07 -1.7299339e-06 -4.205875e-06 7.06929e-06 -516.16858 0 1320960 -516.16858 -516.16858 2.5438226e-06 3.4306461e-06 1.6487328e-06 2.5520888e-06 -516.16858 0 Loop time of 0.399683 on 1 procs for 402 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 = -516.168343347 -516.168582519 -516.168582519 Force two-norm initial, final = 0.22989 3.66261e-09 Force max component initial, final = 0.217365 2.70912e-09 Final line search alpha, max atom move = 1 2.70912e-09 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33862 | 0.33862 | 0.33862 | 0.0 | 84.72 Neigh | 0.015015 | 0.015015 | 0.015015 | 0.0 | 3.76 Comm | 0.011859 | 0.011859 | 0.011859 | 0.0 | 2.97 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.11 Other | | 0.03367 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1320960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320960 -516.12576 -516.12576 205.445 -496.28525 553.00178 559.61848 -516.12576 0 1321000 -516.12676 -516.12676 -11.738306 -43.499716 37.195467 -28.910668 -516.12676 0 1321100 -516.1268 -516.1268 4.0481361 -15.331594 28.78594 -1.3099381 -516.1268 0 1321200 -516.1268 -516.1268 0.24215825 0.48194393 0.3474818 -0.10295098 -516.1268 0 1321300 -516.1268 -516.1268 0.017699547 0.031540029 0.030147437 -0.0085888263 -516.1268 0 1321400 -516.1268 -516.1268 -1.2101216e-06 6.7558831e-06 8.1384104e-06 -1.8524658e-05 -516.1268 0 1321500 -516.1268 -516.1268 5.9619717e-09 3.0799148e-07 -5.0683192e-10 -2.8959874e-07 -516.1268 0 1321565 -516.1268 -516.1268 3.1274747e-09 1.7867292e-08 6.7300569e-09 -1.5214925e-08 -516.1268 0 Loop time of 0.610958 on 1 procs for 605 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 = -516.125764534 -516.126797861 -516.126797861 Force two-norm initial, final = 0.749509 1.96114e-11 Force max component initial, final = 0.441923 1.4115e-11 Final line search alpha, max atom move = 1 1.4115e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52092 | 0.52092 | 0.52092 | 0.0 | 85.26 Neigh | 0.016693 | 0.016693 | 0.016693 | 0.0 | 2.73 Comm | 0.01778 | 0.01778 | 0.01778 | 0.0 | 2.91 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.10 Other | | 0.05485 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 1321565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321565 -516.06977 -516.06977 289.95417 -407.8301 515.75181 761.94081 -516.06977 0 1321600 -516.07143 -516.07143 -37.577701 -42.517467 -39.108847 -31.106791 -516.07143 0 1321700 -516.07153 -516.07153 -0.43859379 -18.384887 1.3551427 15.713963 -516.07153 0 1321800 -516.07153 -516.07153 0.091738628 0.32809087 -0.34219827 0.28932328 -516.07153 0 1321900 -516.07153 -516.07153 0.005775031 -0.015113083 -0.038635539 0.071073715 -516.07153 0 1321966 -516.07153 -516.07153 -9.9469224e-05 0.00015183563 -0.00031385957 -0.00013638373 -516.07153 0 Loop time of 0.403246 on 1 procs for 401 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 = -516.069769351 -516.071532671 -516.071532671 Force two-norm initial, final = 0.819726 9.95584e-07 Force max component initial, final = 0.601763 2.47882e-07 Final line search alpha, max atom move = 1 2.47882e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33385 | 0.33385 | 0.33385 | 0.0 | 82.79 Neigh | 0.023312 | 0.023312 | 0.023312 | 0.0 | 5.78 Comm | 0.012076 | 0.012076 | 0.012076 | 0.0 | 2.99 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.09 Other | | 0.03354 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1321966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321966 -516.01167 -516.01167 334.05357 -282.07918 451.86288 832.37702 -516.01167 0 1322000 -516.01355 -516.01355 0.15102552 99.564748 -62.154211 -36.957461 -516.01355 0 1322100 -516.01368 -516.01368 -1.926361 -0.080308782 -1.284092 -4.4146823 -516.01368 0 1322200 -516.01369 -516.01369 0.09780381 0.78676957 0.2267626 -0.72012074 -516.01369 0 1322300 -516.01369 -516.01369 -0.075177809 -0.0485805 -0.013910636 -0.16304229 -516.01369 0 1322313 -516.01369 -516.01369 0.009174709 -0.001411626 -0.0040354452 0.032971198 -516.01369 0 Loop time of 0.373878 on 1 procs for 347 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 = -516.011668356 -516.013686528 -516.013686528 Force two-norm initial, final = 0.809741 2.75882e-05 Force max component initial, final = 0.657499 2.60427e-05 Final line search alpha, max atom move = 1 2.60427e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30623 | 0.30623 | 0.30623 | 0.0 | 81.91 Neigh | 0.023925 | 0.023925 | 0.023925 | 0.0 | 6.40 Comm | 0.011673 | 0.011673 | 0.011673 | 0.0 | 3.12 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.09 Other | | 0.03163 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1322313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322313 -515.96006 -515.96006 348.60558 -127.40044 373.00232 800.21485 -515.96006 0 1322400 -515.96186 -515.96186 -6.6167333 -6.1622373 3.9462021 -17.634165 -515.96186 0 1322500 -515.96187 -515.96187 -0.72047567 -4.1389658 0.9367605 1.0407783 -515.96187 0 1322600 -515.96187 -515.96187 0.42356052 0.83788505 -0.057552617 0.49034912 -515.96187 0 1322700 -515.96187 -515.96187 -0.058174646 -0.10610631 -0.015545395 -0.052872233 -515.96187 0 1322800 -515.96187 -515.96187 -0.0018526303 0.014730869 -0.0026835222 -0.017605238 -515.96187 0 1322900 -515.96187 -515.96187 -3.10291e-05 -0.00010522454 -4.2327667e-05 5.4464912e-05 -515.96187 0 1323000 -515.96187 -515.96187 -1.038282e-06 2.9346844e-07 -6.4509921e-07 -2.7632152e-06 -515.96187 0 1323100 -515.96187 -515.96187 -1.0940574e-07 3.7979271e-08 -1.7027432e-07 -1.9592218e-07 -515.96187 0 1323176 -515.96187 -515.96187 2.9541919e-10 6.9383432e-09 -9.9091341e-10 -5.0611723e-09 -515.96187 0 Loop time of 0.854656 on 1 procs for 863 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.960063799 -515.961870107 -515.961870107 Force two-norm initial, final = 0.733108 1.20872e-11 Force max component initial, final = 0.632216 5.48319e-12 Final line search alpha, max atom move = 1 5.48319e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72991 | 0.72991 | 0.72991 | 0.0 | 85.40 Neigh | 0.026713 | 0.026713 | 0.026713 | 0.0 | 3.13 Comm | 0.024494 | 0.024494 | 0.024494 | 0.0 | 2.87 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.10 Other | | 0.07254 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323176 -515.92106 -515.92106 346.70783 52.753212 288.61384 698.75642 -515.92106 0 1323200 -515.92228 -515.92228 -56.819035 -26.183624 -71.51341 -72.76007 -515.92228 0 1323300 -515.92239 -515.92239 0.40185509 2.4341499 -1.6744756 0.44589089 -515.92239 0 1323400 -515.92239 -515.92239 0.63210372 0.21515446 1.941916 -0.26075928 -515.92239 0 1323500 -515.92239 -515.92239 -0.29944228 -0.59362264 0.79777999 -1.1024842 -515.92239 0 1323600 -515.92239 -515.92239 0.010310833 -0.014770745 -0.0003505725 0.046053818 -515.92239 0 1323700 -515.92239 -515.92239 0.0096209631 0.0066322318 0.0056198439 0.016610814 -515.92239 0 1323751 -515.92239 -515.92239 0.00038172745 -6.0809954e-05 0.010727982 -0.0095219893 -515.92239 0 Loop time of 0.610826 on 1 procs for 575 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.921061801 -515.922391186 -515.922391186 Force two-norm initial, final = 0.622529 1.29695e-05 Force max component initial, final = 0.552172 8.47923e-06 Final line search alpha, max atom move = 1 8.47923e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51664 | 0.51664 | 0.51664 | 0.0 | 84.58 Neigh | 0.022128 | 0.022128 | 0.022128 | 0.0 | 3.62 Comm | 0.017678 | 0.017678 | 0.017678 | 0.0 | 2.89 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.10 Other | | 0.05362 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323751 -515.89619 -515.89619 175.88049 -109.80627 171.28899 466.15874 -515.89619 0 1323800 -515.8967 -515.8967 -21.871687 -14.382316 -12.563579 -38.669165 -515.8967 0 1323900 -515.89672 -515.89672 -0.31257218 -0.57493888 -0.033541627 -0.32923604 -515.89672 0 1324000 -515.89672 -515.89672 -0.33761489 0.21806302 -0.90896379 -0.32194389 -515.89672 0 1324100 -515.89672 -515.89672 -0.14736182 -0.54292261 0.29090359 -0.19006643 -515.89672 0 1324200 -515.89672 -515.89672 0.0057078732 -0.0040095456 -0.0081633039 0.029296469 -515.89672 0 1324300 -515.89672 -515.89672 -5.0534544e-05 -0.00015673064 -0.0001480958 0.00015322281 -515.89672 0 1324400 -515.89672 -515.89672 -1.7997538e-05 8.9636167e-06 6.2172327e-07 -6.3577952e-05 -515.89672 0 1324440 -515.89672 -515.89672 -6.1981044e-07 -5.0782017e-07 -5.7111777e-07 -7.8049339e-07 -515.89672 0 Loop time of 0.717977 on 1 procs for 689 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 = -515.896185815 -515.896723988 -515.896723988 Force two-norm initial, final = 0.415111 1.33214e-09 Force max component initial, final = 0.368444 6.16866e-10 Final line search alpha, max atom move = 1 6.16866e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61222 | 0.61222 | 0.61222 | 0.0 | 85.27 Neigh | 0.02072 | 0.02072 | 0.02072 | 0.0 | 2.89 Comm | 0.020736 | 0.020736 | 0.020736 | 0.0 | 2.89 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.10 Other | | 0.06346 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1324440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324440 -515.88273 -515.88273 95.474834 -62.982139 77.778832 271.62781 -515.88273 0 1324500 -515.88287 -515.88287 2.2590528 8.663576 -2.0328236 0.1464059 -515.88287 0 1324600 -515.88288 -515.88288 -1.3729272 -2.022928 1.4497444 -3.545598 -515.88288 0 1324700 -515.88288 -515.88288 -1.2387162 -3.6682495 -0.37992122 0.33202212 -515.88288 0 1324800 -515.88288 -515.88288 -0.15130997 0.18408401 -1.9153982 1.2773843 -515.88288 0 1324900 -515.88288 -515.88288 -0.14102473 -0.26971817 -0.15980185 0.0064458481 -515.88288 0 1324996 -515.88288 -515.88288 -0.0017163698 -0.0025586968 -0.00049474612 -0.0020956663 -515.88288 0 Loop time of 0.534838 on 1 procs for 556 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 = -515.882732616 -515.882878847 -515.882878847 Force two-norm initial, final = 0.233829 3.8155e-06 Force max component initial, final = 0.214713 2.02274e-06 Final line search alpha, max atom move = 1 2.02274e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45537 | 0.45537 | 0.45537 | 0.0 | 85.14 Neigh | 0.019655 | 0.019655 | 0.019655 | 0.0 | 3.67 Comm | 0.015244 | 0.015244 | 0.015244 | 0.0 | 2.85 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.10 Other | | 0.04393 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1324996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324996 -515.88135 -515.88135 38.063756 36.044649 -8.6097338 86.756351 -515.88135 0 1325000 -515.88135 -515.88135 -22.136289 -51.991513 -31.14636 16.729007 -515.88135 0 1325100 -515.88136 -515.88136 -0.81144623 1.9614993 -3.7408503 -0.65498775 -515.88136 0 1325200 -515.88136 -515.88136 -0.3397794 -0.66706377 -0.19085589 -0.16141854 -515.88136 0 1325300 -515.88136 -515.88136 0.075541504 0.15493638 0.02325015 0.048437982 -515.88136 0 1325351 -515.88136 -515.88136 0.031953646 0.034096161 0.031516374 0.030248402 -515.88136 0 Loop time of 0.332366 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.881347348 -515.881356894 -515.881356894 Force two-norm initial, final = 0.0754584 5.9975e-05 Force max component initial, final = 0.0685821 2.69538e-05 Final line search alpha, max atom move = 1 2.69538e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29165 | 0.29165 | 0.29165 | 0.0 | 87.75 Neigh | 0.002327 | 0.002327 | 0.002327 | 0.0 | 0.70 Comm | 0.0091839 | 0.0091839 | 0.0091839 | 0.0 | 2.76 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.11 Other | | 0.02876 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1325351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325351 -515.89169 -515.89169 -15.256243 133.50645 -91.871783 -87.403396 -515.89169 0 1325400 -515.8918 -515.8918 -2.0237167 -2.4969419 -1.8637417 -1.7104665 -515.8918 0 1325500 -515.8918 -515.8918 0.0084877049 -0.0093606314 -0.055117857 0.089941604 -515.8918 0 1325525 -515.8918 -515.8918 -0.067110713 -0.0053133569 -0.086006879 -0.1100119 -515.8918 0 Loop time of 0.181557 on 1 procs for 174 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 = -515.891690663 -515.891796455 -515.891796455 Force two-norm initial, final = 0.156528 0.000124461 Force max component initial, final = 0.105541 8.69694e-05 Final line search alpha, max atom move = 1 8.69694e-05 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15282 | 0.15282 | 0.15282 | 0.0 | 84.17 Neigh | 0.0074453 | 0.0074453 | 0.0074453 | 0.0 | 4.10 Comm | 0.0053334 | 0.0053334 | 0.0053334 | 0.0 | 2.94 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.10 Other | | 0.01574 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1325525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325525 -515.91386 -515.91386 -163.3572 -0.54449016 -192.22862 -297.29849 -515.91386 0 1325600 -515.91438 -515.91438 -0.16394046 -6.8246256 -0.97349294 7.3062972 -515.91438 0 1325700 -515.91438 -515.91438 0.21737952 -0.97305346 -0.81539829 2.4405903 -515.91438 0 1325800 -515.91438 -515.91438 0.73965316 0.6927023 0.72859592 0.79766125 -515.91438 0 1325900 -515.91438 -515.91438 -0.019657224 -0.070866661 0.025722475 -0.013827486 -515.91438 0 1326000 -515.91438 -515.91438 -0.0062855624 0.024215198 0.011654039 -0.054725925 -515.91438 0 1326100 -515.91438 -515.91438 -1.5815228e-05 0.0001275132 -0.00023098403 5.6025144e-05 -515.91438 0 1326172 -515.91438 -515.91438 -1.5007497e-05 -5.7988529e-05 3.2632335e-06 9.7028039e-06 -515.91438 0 Loop time of 0.656157 on 1 procs for 647 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 = -515.913859113 -515.914380493 -515.914380493 Force two-norm initial, final = 0.303633 6.90734e-08 Force max component initial, final = 0.235021 4.58362e-08 Final line search alpha, max atom move = 1 4.58362e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56309 | 0.56309 | 0.56309 | 0.0 | 85.82 Neigh | 0.015745 | 0.015745 | 0.015745 | 0.0 | 2.40 Comm | 0.018535 | 0.018535 | 0.018535 | 0.0 | 2.82 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.10 Other | | 0.05806 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1326172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326172 -515.9496 -515.9496 -217.84828 45.637341 -274.3871 -424.79506 -515.9496 0 1326200 -515.95051 -515.95051 -44.753981 -73.482898 44.138808 -104.91785 -515.95051 0 1326300 -515.95057 -515.95057 -1.8132135 -1.6626831 -2.1282925 -1.6486648 -515.95057 0 1326400 -515.95057 -515.95057 1.8955492 2.5155097 2.1369862 1.0341517 -515.95057 0 1326500 -515.95057 -515.95057 -0.027973007 -0.027972623 0.034420225 -0.090366623 -515.95057 0 1326523 -515.95057 -515.95057 0.024441 0.045037588 0.016320583 0.011964828 -515.95057 0 Loop time of 0.36991 on 1 procs for 351 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 = -515.949601226 -515.950574425 -515.950574425 Force two-norm initial, final = 0.431115 4.26238e-05 Force max component initial, final = 0.335773 3.55932e-05 Final line search alpha, max atom move = 1 3.55932e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30829 | 0.30829 | 0.30829 | 0.0 | 83.34 Neigh | 0.019109 | 0.019109 | 0.019109 | 0.0 | 5.17 Comm | 0.010917 | 0.010917 | 0.010917 | 0.0 | 2.95 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.10 Other | | 0.03116 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1326523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326523 -515.99446 -515.99446 -198.85279 205.06417 -339.74797 -461.87457 -515.99446 0 1326600 -515.99566 -515.99566 -0.71340149 -6.9608526 -4.0527184 8.8733665 -515.99566 0 1326700 -515.99567 -515.99567 0.83209668 1.4826396 0.14724425 0.86640621 -515.99567 0 1326800 -515.99567 -515.99567 0.95692585 0.29806816 2.3727773 0.19993212 -515.99567 0 1326900 -515.99567 -515.99567 0.39890966 0.72527422 0.35121669 0.12023807 -515.99567 0 1327000 -515.99567 -515.99567 -0.011907414 -0.025889077 -0.025278287 0.015445121 -515.99567 0 1327045 -515.99567 -515.99567 0.095526402 0.14259419 0.13648549 0.0074995205 -515.99567 0 Loop time of 0.545154 on 1 procs for 522 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 = -515.994464106 -515.995665917 -515.995665917 Force two-norm initial, final = 0.511671 0.000158089 Force max component initial, final = 0.365029 0.000112668 Final line search alpha, max atom move = 1 0.000112668 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45729 | 0.45729 | 0.45729 | 0.0 | 83.88 Neigh | 0.0248 | 0.0248 | 0.0248 | 0.0 | 4.55 Comm | 0.016172 | 0.016172 | 0.016172 | 0.0 | 2.97 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.10 Other | | 0.04626 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327045 -516.04156 -516.04156 -160.01589 342.38092 -398.22898 -424.19962 -516.04156 0 1327100 -516.04271 -516.04271 -2.6495161 -0.69702715 -6.1370027 -1.1145184 -516.04271 0 1327200 -516.04274 -516.04274 2.1661537 2.3518691 1.762453 2.384139 -516.04274 0 1327300 -516.04274 -516.04274 -0.98336843 -1.7451472 -0.71800192 -0.48695612 -516.04274 0 1327400 -516.04274 -516.04274 0.0083492411 -0.089871761 0.013085502 0.10183398 -516.04274 0 1327409 -516.04274 -516.04274 0.0042722955 -0.0057642227 -0.0095409145 0.028122024 -516.04274 0 Loop time of 0.399245 on 1 procs for 364 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.041557363 -516.042741383 -516.042741383 Force two-norm initial, final = 0.559706 3.23877e-05 Force max component initial, final = 0.335208 2.22233e-05 Final line search alpha, max atom move = 1 2.22233e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32666 | 0.32666 | 0.32666 | 0.0 | 81.82 Neigh | 0.026452 | 0.026452 | 0.026452 | 0.0 | 6.63 Comm | 0.01212 | 0.01212 | 0.01212 | 0.0 | 3.04 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.10 Other | | 0.03351 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327409 -516.08226 -516.08226 -87.710741 456.63484 -441.75036 -278.01671 -516.08226 0 1327500 -516.08301 -516.08301 3.8177508 -14.771901 -7.9405687 34.165722 -516.08301 0 1327600 -516.08302 -516.08302 -1.0512144 2.367975 -2.766052 -2.7555661 -516.08302 0 1327700 -516.08302 -516.08302 0.26337663 2.0821078 0.55698892 -1.8489668 -516.08302 0 1327800 -516.08302 -516.08302 -0.0045453549 0.070296051 -0.041365783 -0.042566332 -516.08302 0 1327900 -516.08302 -516.08302 0.0031519465 0.006649203 0.018734863 -0.015928226 -516.08302 0 1327976 -516.08302 -516.08302 -0.0031965453 -0.001523874 -0.0045926235 -0.0034731383 -516.08302 0 Loop time of 0.591521 on 1 procs for 567 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 = -516.082258559 -516.083016983 -516.083016983 Force two-norm initial, final = 0.564745 4.90445e-06 Force max component initial, final = 0.360794 3.62913e-06 Final line search alpha, max atom move = 1 3.62913e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49699 | 0.49699 | 0.49699 | 0.0 | 84.02 Neigh | 0.025482 | 0.025482 | 0.025482 | 0.0 | 4.31 Comm | 0.01754 | 0.01754 | 0.01754 | 0.0 | 2.97 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.10 Other | | 0.05083 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1327976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327976 -516.10621 -516.10621 28.212994 538.19088 -456.0519 2.5000075 -516.10621 0 1328000 -516.10644 -516.10644 0.46606923 -2.8897733 4.8094059 -0.52142498 -516.10644 0 1328100 -516.10644 -516.10644 -0.10982999 -0.24763489 0.0078916024 -0.089746697 -516.10644 0 1328200 -516.10644 -516.10644 -0.0086428657 -0.0086584549 -0.010267609 -0.0070025335 -516.10644 0 1328212 -516.10644 -516.10644 -0.0033130952 -0.0079386376 0.0015184541 -0.0035191021 -516.10644 0 Loop time of 0.228573 on 1 procs for 236 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 = -516.10620753 -516.106440217 -516.106440217 Force two-norm initial, final = 0.561773 1.12172e-05 Force max component initial, final = 0.425201 6.27042e-06 Final line search alpha, max atom move = 1 6.27042e-06 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19832 | 0.19832 | 0.19832 | 0.0 | 86.77 Neigh | 0.0041134 | 0.0041134 | 0.0041134 | 0.0 | 1.80 Comm | 0.0063753 | 0.0063753 | 0.0063753 | 0.0 | 2.79 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.10 Other | | 0.01948 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1328212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328212 -516.10332 -516.10332 -22.975114 453.4885 -478.92499 -43.488857 -516.10332 0 1328300 -516.10341 -516.10341 1.1258557 1.6357881 0.95467748 0.78710137 -516.10341 0 1328400 -516.10341 -516.10341 0.022020926 -0.0011868138 0.027030341 0.04021925 -516.10341 0 1328500 -516.10341 -516.10341 -0.00046841055 0.0040050397 -0.0067238867 0.0013136154 -516.10341 0 1328600 -516.10341 -516.10341 -2.4381297e-05 -4.266853e-05 -1.5365321e-05 -1.5110038e-05 -516.10341 0 1328700 -516.10341 -516.10341 -1.1476181e-08 -2.0346591e-07 2.5413779e-07 -8.5100425e-08 -516.10341 0 1328793 -516.10341 -516.10341 -3.6586428e-09 -2.9773441e-09 6.4357974e-09 -1.4434382e-08 -516.10341 0 Loop time of 0.557822 on 1 procs for 581 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 = -516.103321258 -516.103411034 -516.103411034 Force two-norm initial, final = 0.522299 1.50841e-11 Force max component initial, final = 0.378382 1.14041e-11 Final line search alpha, max atom move = 1 1.14041e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49093 | 0.49093 | 0.49093 | 0.0 | 88.01 Neigh | 0.0018601 | 0.0018601 | 0.0018601 | 0.0 | 0.33 Comm | 0.015135 | 0.015135 | 0.015135 | 0.0 | 2.71 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.10 Other | | 0.04924 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328793 -516.06585 -516.06585 39.605838 382.60039 -459.81595 196.03307 -516.06585 0 1328800 -516.06632 -516.06632 27.097897 27.925358 -6.9909582 60.35929 -516.06632 0 1328900 -516.0664 -516.0664 1.9126626 2.1406158 -1.2768389 4.874211 -516.0664 0 1329000 -516.0664 -516.0664 -0.0011648479 -0.014048142 -0.0095283033 0.020081902 -516.0664 0 1329078 -516.0664 -516.0664 0.077239738 0.11488765 0.055276813 0.061554749 -516.0664 0 Loop time of 0.284957 on 1 procs for 285 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 = -516.0658525 -516.066403338 -516.066403338 Force two-norm initial, final = 0.512176 0.000113077 Force max component initial, final = 0.363279 9.0755e-05 Final line search alpha, max atom move = 1 9.0755e-05 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24219 | 0.24219 | 0.24219 | 0.0 | 84.99 Neigh | 0.0094995 | 0.0094995 | 0.0094995 | 0.0 | 3.33 Comm | 0.0082548 | 0.0082548 | 0.0082548 | 0.0 | 2.90 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.09 Other | | 0.0247 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1329078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329078 -515.98998 -515.98998 249.64578 348.86562 -384.28214 784.35386 -515.98998 0 1329100 -515.99258 -515.99258 114.26884 121.5565 80.915273 140.33474 -515.99258 0 1329200 -515.9929 -515.9929 -6.4753157 -2.2093175 1.4146577 -18.631287 -515.9929 0 1329300 -515.9929 -515.9929 -0.74397691 -0.63072789 0.13115039 -1.7323532 -515.9929 0 1329400 -515.9929 -515.9929 -0.00066772276 0.010631287 -0.020570492 0.0079360363 -515.9929 0 1329500 -515.9929 -515.9929 2.3044677e-05 0.00015245499 -4.6546119e-06 -7.8666343e-05 -515.9929 0 1329600 -515.9929 -515.9929 7.5382214e-08 -1.8796872e-07 3.6583802e-07 4.8277349e-08 -515.9929 0 1329681 -515.9929 -515.9929 -5.7555864e-09 -5.7990311e-09 -6.8826696e-09 -4.5850584e-09 -515.9929 0 Loop time of 0.651779 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.98997589 -515.992902342 -515.992902342 Force two-norm initial, final = 0.790696 4.96653e-11 Force max component initial, final = 0.619705 1.14695e-11 Final line search alpha, max atom move = 1 1.14695e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53875 | 0.53875 | 0.53875 | 0.0 | 82.66 Neigh | 0.037526 | 0.037526 | 0.037526 | 0.0 | 5.76 Comm | 0.019656 | 0.019656 | 0.019656 | 0.0 | 3.02 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.09 Other | | 0.05511 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329681 -515.8813 -515.8813 430.14387 277.43502 -292.2425 1305.2391 -515.8813 0 1329700 -515.88709 -515.88709 -76.780125 -417.48976 215.8524 -28.703014 -515.88709 0 1329800 -515.88776 -515.88776 -2.217753 -1.7648609 -2.8607447 -2.0276534 -515.88776 0 1329900 -515.88776 -515.88776 1.0564012 -3.8081646 1.8131309 5.1642373 -515.88776 0 1330000 -515.88776 -515.88776 -0.018138069 -0.039190772 -0.0087755198 -0.0064479138 -515.88776 0 1330100 -515.88776 -515.88776 8.8413466e-05 3.9245748e-06 -0.00020211341 0.00046342923 -515.88776 0 1330172 -515.88776 -515.88776 2.8853371e-06 9.3410599e-06 -5.6238141e-06 4.9387654e-06 -515.88776 0 Loop time of 0.523097 on 1 procs for 491 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.881301106 -515.887764972 -515.887764972 Force two-norm initial, final = 1.15301 1.09315e-08 Force max component initial, final = 1.03144 7.38374e-09 Final line search alpha, max atom move = 1 7.38374e-09 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42587 | 0.42587 | 0.42587 | 0.0 | 81.41 Neigh | 0.036515 | 0.036515 | 0.036515 | 0.0 | 6.98 Comm | 0.016558 | 0.016558 | 0.016558 | 0.0 | 3.17 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.09 Other | | 0.04359 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330172 -515.75101 -515.75101 581.10429 198.13313 -186.95551 1732.1352 -515.75101 0 1330200 -515.76033 -515.76033 -57.597783 -115.44147 -68.639296 11.287422 -515.76033 0 1330300 -515.76125 -515.76125 3.978055 -3.8572764 11.983474 3.8079675 -515.76125 0 1330400 -515.76126 -515.76126 -1.4002967 -1.0631813 -1.9199813 -1.2177275 -515.76126 0 1330500 -515.76126 -515.76126 -0.88028811 -0.75337224 -1.4586463 -0.42884583 -515.76126 0 1330600 -515.76126 -515.76126 -2.3335877 -0.52822163 -4.0148919 -2.4576495 -515.76126 0 1330685 -515.76126 -515.76126 -0.002909031 0.0089026307 0.03895105 -0.056580774 -515.76126 0 Loop time of 0.553073 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.751011552 -515.761264383 -515.761264383 Force two-norm initial, final = 1.4766 6.55967e-05 Force max component initial, final = 1.36918 4.47182e-05 Final line search alpha, max atom move = 1 4.47182e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45021 | 0.45021 | 0.45021 | 0.0 | 81.40 Neigh | 0.039606 | 0.039606 | 0.039606 | 0.0 | 7.16 Comm | 0.016815 | 0.016815 | 0.016815 | 0.0 | 3.04 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.09 Other | | 0.04585 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330685 -515.61302 -515.61302 684.94145 137.1085 -85.164388 2002.8802 -515.61302 0 1330700 -515.62406 -515.62406 76.909905 93.529169 65.864088 71.336459 -515.62406 0 1330800 -515.62588 -515.62588 9.5616887 2.3166604 11.34042 15.027986 -515.62588 0 1330900 -515.62591 -515.62591 2.9319745 0.35436816 6.5881892 1.8533662 -515.62591 0 1331000 -515.62591 -515.62591 -0.12327128 0.34588786 0.13957524 -0.85527696 -515.62591 0 1331100 -515.62591 -515.62591 0.076886132 0.061870644 0.091316903 0.077470848 -515.62591 0 1331200 -515.62591 -515.62591 -0.0042048107 -0.0049695857 -0.0040294977 -0.0036153487 -515.62591 0 1331300 -515.62591 -515.62591 -3.0749243e-05 -3.0651796e-05 -3.6476561e-05 -2.5119372e-05 -515.62591 0 1331371 -515.62591 -515.62591 8.0256393e-07 4.058502e-07 7.0453759e-07 1.297304e-06 -515.62591 0 Loop time of 0.746241 on 1 procs for 686 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 = -515.61302077 -515.625906128 -515.625906128 Force two-norm initial, final = 1.68785 1.30237e-09 Force max component initial, final = 1.58381 1.02574e-09 Final line search alpha, max atom move = 1 1.02574e-09 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61476 | 0.61476 | 0.61476 | 0.0 | 82.38 Neigh | 0.046348 | 0.046348 | 0.046348 | 0.0 | 6.21 Comm | 0.022307 | 0.022307 | 0.022307 | 0.0 | 2.99 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.10 Other | | 0.06197 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1331371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331371 -515.47933 -515.47933 729.20973 88.089414 -7.4254038 2106.9652 -515.47933 0 1331400 -515.49194 -515.49194 -27.062443 -54.899525 39.189958 -65.477762 -515.49194 0 1331500 -515.49299 -515.49299 18.444173 8.0091367 40.576946 6.7464359 -515.49299 0 1331600 -515.493 -515.493 1.6706824 -0.39824032 3.0518545 2.358433 -515.493 0 1331700 -515.493 -515.493 1.4613107 2.2981627 1.9683344 0.11743493 -515.493 0 1331800 -515.493 -515.493 -0.66955277 -0.76018159 -0.62891585 -0.61956086 -515.493 0 1331900 -515.493 -515.493 -0.21809718 -0.17275065 -0.16126452 -0.32027637 -515.493 0 1332000 -515.493 -515.493 -0.15441257 -0.13467916 -0.33660066 0.0080420965 -515.493 0 1332100 -515.493 -515.493 0.022646171 0.020692735 0.020703283 0.026542494 -515.493 0 1332175 -515.493 -515.493 0.00018935986 0.00021796029 0.00023537216 0.00011474713 -515.493 0 Loop time of 0.831261 on 1 procs for 804 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 = -515.479329154 -515.493004853 -515.493004853 Force two-norm initial, final = 1.76769 3.87285e-07 Force max component initial, final = 1.66691 1.86304e-07 Final line search alpha, max atom move = 1 1.86304e-07 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7002 | 0.7002 | 0.7002 | 0.0 | 84.23 Neigh | 0.034671 | 0.034671 | 0.034671 | 0.0 | 4.17 Comm | 0.024968 | 0.024968 | 0.024968 | 0.0 | 3.00 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.09 Other | | 0.07047 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332175 -515.35564 -515.35564 637.15535 -85.744313 -22.865709 2020.0761 -515.35564 0 1332200 -515.36668 -515.36668 -66.400091 -66.024788 -53.187763 -79.987723 -515.36668 0 1332300 -515.36788 -515.36788 -48.075807 -8.4619257 -183.31972 47.554224 -515.36788 0 1332400 -515.3679 -515.3679 7.9573884 11.56414 6.6091776 5.6988473 -515.3679 0 1332500 -515.36791 -515.36791 0.7706554 0.90711289 0.17826598 1.2265873 -515.36791 0 1332600 -515.36791 -515.36791 0.018596387 0.012122894 0.057332262 -0.013665996 -515.36791 0 1332700 -515.36791 -515.36791 0.010181489 0.019753443 0.0042719759 0.0065190472 -515.36791 0 1332800 -515.36791 -515.36791 0.00019601227 0.00010652354 0.00025986491 0.00022164837 -515.36791 0 1332900 -515.36791 -515.36791 5.7071976e-07 2.440213e-05 -4.0271809e-05 1.7581839e-05 -515.36791 0 1333000 -515.36791 -515.36791 -6.6152736e-09 -3.215533e-09 -1.2626304e-08 -4.0039832e-09 -515.36791 0 1333004 -515.36791 -515.36791 -1.4080634e-09 -3.2689676e-09 -2.5001259e-09 1.5449033e-09 -515.36791 0 Loop time of 0.875625 on 1 procs for 829 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 = -515.355644642 -515.367906614 -515.367906614 Force two-norm initial, final = 1.69243 6.99615e-12 Force max component initial, final = 1.59899 2.58917e-12 Final line search alpha, max atom move = 1 2.58917e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7214 | 0.7214 | 0.7214 | 0.0 | 82.39 Neigh | 0.054984 | 0.054984 | 0.054984 | 0.0 | 6.28 Comm | 0.026246 | 0.026246 | 0.026246 | 0.0 | 3.00 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.09 Other | | 0.072 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 123 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333004 -515.2423 -515.2423 583.36647 -140.62443 1.7712807 1888.9526 -515.2423 0 1333100 -515.25282 -515.25282 9.8966386 1.3441939 23.423831 4.9218906 -515.25282 0 1333200 -515.25287 -515.25287 -0.73122241 -0.92427217 -0.60331148 -0.66608357 -515.25287 0 1333300 -515.25287 -515.25287 0.9424303 1.3387267 0.15276058 1.3358036 -515.25287 0 1333400 -515.25287 -515.25287 -1.0854334 -1.6504822 0.049774998 -1.655593 -515.25287 0 1333500 -515.25287 -515.25287 -0.063281773 -0.19292176 0.12920438 -0.12612793 -515.25287 0 1333600 -515.25287 -515.25287 -0.0072915128 -0.0058452821 -0.0078860836 -0.0081431727 -515.25287 0 1333619 -515.25287 -515.25287 0.010915839 0.0086426514 0.012230233 0.011874631 -515.25287 0 Loop time of 0.659238 on 1 procs for 615 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 = -515.242301747 -515.252873143 -515.252873143 Force two-norm initial, final = 1.58324 2.13511e-05 Force max component initial, final = 1.4959 9.68924e-06 Final line search alpha, max atom move = 1 9.68924e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54452 | 0.54452 | 0.54452 | 0.0 | 82.60 Neigh | 0.039279 | 0.039279 | 0.039279 | 0.0 | 5.96 Comm | 0.019758 | 0.019758 | 0.019758 | 0.0 | 3.00 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.09 Other | | 0.05495 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1333619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333619 -515.14219 -515.14219 538.22595 -134.06524 34.910768 1713.8323 -515.14219 0 1333700 -515.15076 -515.15076 -101.12516 -243.82919 -32.443796 -27.102506 -515.15076 0 1333800 -515.15084 -515.15084 4.5189218 5.0511752 5.1302038 3.3753863 -515.15084 0 1333900 -515.15084 -515.15084 0.031929888 -0.043038743 0.0048848297 0.13394358 -515.15084 0 1334000 -515.15084 -515.15084 -0.00050909504 -0.25140983 0.090081834 0.15980071 -515.15084 0 1334100 -515.15084 -515.15084 0.00026622971 0.00093762663 0.00055514601 -0.0006940835 -515.15084 0 1334200 -515.15084 -515.15084 9.0936886e-05 0.00011690596 3.8814279e-05 0.00011709042 -515.15084 0 1334300 -515.15084 -515.15084 2.4479045e-05 2.4462383e-06 2.6140809e-05 4.4850086e-05 -515.15084 0 1334400 -515.15084 -515.15084 -3.0087007e-07 -4.6873762e-07 -1.2603908e-07 -3.0783352e-07 -515.15084 0 1334500 -515.15084 -515.15084 -1.1346447e-08 -2.8129193e-08 1.8969796e-08 -2.4879943e-08 -515.15084 0 1334560 -515.15084 -515.15084 2.9693368e-08 2.0647543e-08 5.0766636e-08 1.7665925e-08 -515.15084 0 Loop time of 0.990612 on 1 procs for 941 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 = -515.142190805 -515.150843463 -515.150843463 Force two-norm initial, final = 1.43577 4.91912e-11 Force max component initial, final = 1.35783 4.02361e-11 Final line search alpha, max atom move = 1 4.02361e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82693 | 0.82693 | 0.82693 | 0.0 | 83.48 Neigh | 0.048982 | 0.048982 | 0.048982 | 0.0 | 4.94 Comm | 0.029983 | 0.029983 | 0.029983 | 0.0 | 3.03 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.10 Other | | 0.08357 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1334560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334560 -515.05681 -515.05681 486.07876 -107.17361 61.977665 1503.4322 -515.05681 0 1334600 -515.06311 -515.06311 49.645308 70.726184 36.779466 41.430273 -515.06311 0 1334700 -515.06348 -515.06348 4.6423315 2.8991844 6.349237 4.6785732 -515.06348 0 1334800 -515.06348 -515.06348 0.15682165 0.29458146 0.14975276 0.026130734 -515.06348 0 1334900 -515.06348 -515.06348 -0.0029561644 0.0017506032 -0.0019914538 -0.0086276425 -515.06348 0 1335000 -515.06348 -515.06348 -0.0038693418 -0.005440345 -0.0012285241 -0.0049391563 -515.06348 0 1335099 -515.06348 -515.06348 9.3602949e-07 -1.1746048e-06 4.8390319e-07 3.4987901e-06 -515.06348 0 Loop time of 0.54843 on 1 procs for 539 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 = -515.056808623 -515.06348365 -515.06348365 Force two-norm initial, final = 1.25877 4.0772e-09 Force max component initial, final = 1.19164 2.77307e-09 Final line search alpha, max atom move = 1 2.77307e-09 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45112 | 0.45112 | 0.45112 | 0.0 | 82.26 Neigh | 0.0346 | 0.0346 | 0.0346 | 0.0 | 6.31 Comm | 0.016544 | 0.016544 | 0.016544 | 0.0 | 3.02 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.10 Other | | 0.04554 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335099 -514.98676 -514.98676 433.11783 -63.221868 85.723093 1276.8523 -514.98676 0 1335100 -514.98699 -514.98699 -320.05942 -418.8734 -364.53517 -176.7697 -514.98699 0 1335200 -514.9916 -514.9916 -6.6064117 -28.915404 34.077288 -24.981119 -514.9916 0 1335300 -514.99162 -514.99162 0.20690083 -0.075620313 -0.20857075 0.90489356 -514.99162 0 1335400 -514.99162 -514.99162 0.0431989 0.20522808 0.0089961387 -0.084627522 -514.99162 0 1335500 -514.99162 -514.99162 0.004456959 -0.0022290901 -0.012369249 0.027969216 -514.99162 0 1335501 -514.99162 -514.99162 -0.01164299 0.1808781 -0.10571302 -0.11009406 -514.99162 0 Loop time of 0.437047 on 1 procs for 402 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.98676422 -514.991623352 -514.991623352 Force two-norm initial, final = 1.06858 0.000190831 Force max component initial, final = 1.01244 0.000143482 Final line search alpha, max atom move = 1 0.000143482 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34394 | 0.34394 | 0.34394 | 0.0 | 78.70 Neigh | 0.043352 | 0.043352 | 0.043352 | 0.0 | 9.92 Comm | 0.014082 | 0.014082 | 0.014082 | 0.0 | 3.22 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.09 Other | | 0.03519 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 93 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 : 1335501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335501 -514.93227 -514.93227 362.29173 -13.114733 68.583283 1031.4066 -514.93227 0 1335600 -514.93544 -514.93544 -0.83079026 7.056144 3.4292174 -12.977732 -514.93544 0 1335700 -514.93546 -514.93546 2.0020967 2.7505251 0.62011896 2.6356459 -514.93546 0 1335800 -514.93546 -514.93546 1.3407163 2.0721484 0.40843099 1.5415696 -514.93546 0 1335900 -514.93546 -514.93546 0.43976826 -0.10642289 0.42036364 1.005364 -514.93546 0 1336000 -514.93546 -514.93546 0.0025124688 -0.0010236749 0.0014965266 0.0070645549 -514.93546 0 1336051 -514.93546 -514.93546 -0.0039614997 -0.0083169304 -0.0005141216 -0.0030534472 -514.93546 0 Loop time of 0.593717 on 1 procs for 550 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 = -514.932266236 -514.935462056 -514.935462056 Force two-norm initial, final = 0.861952 7.11494e-06 Force max component initial, final = 0.818115 6.59915e-06 Final line search alpha, max atom move = 1 6.59915e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48751 | 0.48751 | 0.48751 | 0.0 | 82.11 Neigh | 0.036163 | 0.036163 | 0.036163 | 0.0 | 6.09 Comm | 0.018115 | 0.018115 | 0.018115 | 0.0 | 3.05 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.09 Other | | 0.05127 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336051 -514.89259 -514.89259 296.39907 47.513211 50.192414 791.49158 -514.89259 0 1336100 -514.89443 -514.89443 -7.2436861 -13.788205 20.318786 -28.261639 -514.89443 0 1336200 -514.89451 -514.89451 2.1557683 -1.994148 8.4921095 -0.030656593 -514.89451 0 1336300 -514.89451 -514.89451 -1.5730637 -1.0528952 -2.5404226 -1.1258734 -514.89451 0 1336400 -514.89451 -514.89451 0.10781093 1.1185399 -0.6283663 -0.16674081 -514.89451 0 1336474 -514.89451 -514.89451 0.060373052 0.060697178 0.095365308 0.025056669 -514.89451 0 Loop time of 0.452283 on 1 procs for 423 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 = -514.89259322 -514.894506276 -514.894506276 Force two-norm initial, final = 0.662142 9.90618e-05 Force max component initial, final = 0.628 7.56843e-05 Final line search alpha, max atom move = 1 7.56843e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36304 | 0.36304 | 0.36304 | 0.0 | 80.27 Neigh | 0.038836 | 0.038836 | 0.038836 | 0.0 | 8.59 Comm | 0.014058 | 0.014058 | 0.014058 | 0.0 | 3.11 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.10 Other | | 0.03585 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1336474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336474 -514.86771 -514.86771 223.33106 113.05668 6.9661025 549.97039 -514.86771 0 1336500 -514.86855 -514.86855 -16.315044 -23.646691 -44.81065 19.512209 -514.86855 0 1336600 -514.86864 -514.86864 0.70824751 1.0676217 1.8695446 -0.81242373 -514.86864 0 1336700 -514.86864 -514.86864 -1.7849628 -2.182247 -1.8305863 -1.3420551 -514.86864 0 1336800 -514.86864 -514.86864 -0.43044483 -0.96880613 -0.13756987 -0.18495848 -514.86864 0 1336900 -514.86864 -514.86864 0.17675763 0.018116053 0.3113308 0.20082604 -514.86864 0 1336995 -514.86864 -514.86864 -0.001422955 0.0012229941 -0.0011919364 -0.0042999228 -514.86864 0 Loop time of 0.553364 on 1 procs for 521 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.867710611 -514.868642555 -514.868642555 Force two-norm initial, final = 0.467093 1.05589e-05 Force max component initial, final = 0.436475 3.41264e-06 Final line search alpha, max atom move = 1 3.41264e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4513 | 0.4513 | 0.4513 | 0.0 | 81.56 Neigh | 0.039639 | 0.039639 | 0.039639 | 0.0 | 7.16 Comm | 0.016936 | 0.016936 | 0.016936 | 0.0 | 3.06 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.09 Other | | 0.04488 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1336995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336995 -514.85528 -514.85528 72.177913 -31.585887 -10.27231 258.39194 -514.85528 0 1337000 -514.85542 -514.85542 -119.3201 -106.41461 -114.2332 -137.3125 -514.85542 0 1337100 -514.85549 -514.85549 0.95680253 2.2245084 1.4897448 -0.84384559 -514.85549 0 1337200 -514.85549 -514.85549 0.043284287 -0.007437886 0.056575903 0.080714845 -514.85549 0 1337300 -514.85549 -514.85549 0.16413133 -0.029257608 -0.045298764 0.56695037 -514.85549 0 1337315 -514.85549 -514.85549 -0.05965978 -0.033495053 -0.17292021 0.027435925 -514.85549 0 Loop time of 0.326159 on 1 procs for 320 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 = -514.855282203 -514.855493148 -514.855493148 Force two-norm initial, final = 0.217152 0.000166031 Force max component initial, final = 0.205105 0.000137269 Final line search alpha, max atom move = 1 0.000137269 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2742 | 0.2742 | 0.2742 | 0.0 | 84.07 Neigh | 0.014148 | 0.014148 | 0.014148 | 0.0 | 4.34 Comm | 0.0094914 | 0.0094914 | 0.0094914 | 0.0 | 2.91 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.10 Other | | 0.02793 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1337315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337315 -514.85332 -514.85332 11.677255 2.7921094 -9.9007425 42.1404 -514.85332 0 1337400 -514.85332 -514.85332 -0.053599652 0.065397089 -0.29162566 0.065429615 -514.85332 0 1337500 -514.85332 -514.85332 0.026270039 0.075247051 -0.027765512 0.031328577 -514.85332 0 1337600 -514.85332 -514.85332 -0.002023839 -0.00092411884 0.00014176535 -0.0052891635 -514.85332 0 1337700 -514.85332 -514.85332 6.5143071e-07 -3.7637692e-05 -4.3425111e-05 8.3017095e-05 -514.85332 0 1337796 -514.85332 -514.85332 1.1601683e-07 1.6876594e-07 9.5995533e-08 8.3289015e-08 -514.85332 0 Loop time of 0.457891 on 1 procs for 481 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.853317181 -514.853322877 -514.853322877 Force two-norm initial, final = 0.0360856 2.62633e-10 Force max component initial, final = 0.0334523 1.33973e-10 Final line search alpha, max atom move = 1 1.33973e-10 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40177 | 0.40177 | 0.40177 | 0.0 | 87.74 Neigh | 0.0022883 | 0.0022883 | 0.0022883 | 0.0 | 0.50 Comm | 0.01276 | 0.01276 | 0.01276 | 0.0 | 2.79 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.11 Other | | 0.04051 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1337796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337796 -514.86204 -514.86204 -47.006698 36.872353 -9.2132862 -168.67916 -514.86204 0 1337800 -514.86209 -514.86209 16.630581 35.742794 110.84338 -96.694431 -514.86209 0 1337900 -514.86213 -514.86213 1.9800648 2.454624 3.9869638 -0.50139329 -514.86213 0 1338000 -514.86213 -514.86213 -0.037229316 -0.027450457 -0.05495114 -0.029286352 -514.86213 0 1338069 -514.86213 -514.86213 0.0004831384 0.0012950251 0.001908665 -0.0017542749 -514.86213 0 Loop time of 0.279144 on 1 procs for 273 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 = -514.862037252 -514.862130495 -514.862130495 Force two-norm initial, final = 0.143946 2.72694e-06 Force max component initial, final = 0.133904 1.51511e-06 Final line search alpha, max atom move = 1 1.51511e-06 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23046 | 0.23046 | 0.23046 | 0.0 | 82.56 Neigh | 0.016534 | 0.016534 | 0.016534 | 0.0 | 5.92 Comm | 0.008574 | 0.008574 | 0.008574 | 0.0 | 3.07 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.09 Other | | 0.02327 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1338069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338069 -514.88202 -514.88202 -149.25131 -31.490054 -8.327985 -407.93589 -514.88202 0 1338100 -514.88253 -514.88253 -17.398859 -99.143196 44.592503 2.3541159 -514.88253 0 1338200 -514.88257 -514.88257 -1.6181349 -1.3832631 -3.7519809 0.28083937 -514.88257 0 1338300 -514.88258 -514.88258 -0.15576723 -1.0472972 -0.60692325 1.1869187 -514.88258 0 1338400 -514.88258 -514.88258 -0.029778879 -0.21568911 -0.20343681 0.32978929 -514.88258 0 1338500 -514.88258 -514.88258 0.0069122804 0.025938109 0.010969173 -0.016170441 -514.88258 0 1338529 -514.88258 -514.88258 -0.0027572371 0.010472241 -0.016341225 -0.0024027272 -514.88258 0 Loop time of 0.477894 on 1 procs for 460 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 = -514.882024778 -514.882576649 -514.882576649 Force two-norm initial, final = 0.341241 1.58553e-05 Force max component initial, final = 0.323821 1.29699e-05 Final line search alpha, max atom move = 1 1.29699e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39214 | 0.39214 | 0.39214 | 0.0 | 82.06 Neigh | 0.030766 | 0.030766 | 0.030766 | 0.0 | 6.44 Comm | 0.014882 | 0.014882 | 0.014882 | 0.0 | 3.11 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.10 Other | | 0.03955 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338529 -514.91618 -514.91618 -258.45379 -62.607551 -61.459309 -651.29451 -514.91618 0 1338600 -514.9176 -514.9176 30.661829 30.17837 53.673193 8.1339245 -514.9176 0 1338700 -514.91762 -514.91762 1.1463527 -0.57588469 3.2032302 0.81171262 -514.91762 0 1338800 -514.91762 -514.91762 0.1995175 0.0095021519 0.37228675 0.21676359 -514.91762 0 1338900 -514.91762 -514.91762 -0.25934809 -0.39211703 -0.38111762 -0.0048096223 -514.91762 0 1339000 -514.91762 -514.91762 0.012450594 0.018169395 0.01406612 0.005116267 -514.91762 0 1339100 -514.91762 -514.91762 -1.6518827e-05 0.00070965411 0.00016326142 -0.00092247201 -514.91762 0 1339200 -514.91762 -514.91762 -4.5815983e-05 -2.8840056e-05 -0.00019115939 8.2551498e-05 -514.91762 0 1339300 -514.91762 -514.91762 4.648203e-07 4.0566834e-07 4.363063e-07 5.5248626e-07 -514.91762 0 1339328 -514.91762 -514.91762 1.6359775e-08 1.3374173e-08 4.9125403e-08 -1.3420252e-08 -514.91762 0 Loop time of 0.813022 on 1 procs for 799 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 = -514.916181219 -514.917615534 -514.917615534 Force two-norm initial, final = 0.547784 5.18671e-11 Force max component initial, final = 0.516932 3.89826e-11 Final line search alpha, max atom move = 1 3.89826e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68742 | 0.68742 | 0.68742 | 0.0 | 84.55 Neigh | 0.028939 | 0.028939 | 0.028939 | 0.0 | 3.56 Comm | 0.02398 | 0.02398 | 0.02398 | 0.0 | 2.95 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.10 Other | | 0.07172 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1339328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339328 -514.96551 -514.96551 -301.18711 3.6273693 -63.280905 -843.90779 -514.96551 0 1339400 -514.9679 -514.9679 20.218551 -84.571094 17.671536 127.55521 -514.9679 0 1339500 -514.96796 -514.96796 -0.11815953 -1.4799168 -0.36423859 1.4896768 -514.96796 0 1339600 -514.96796 -514.96796 -0.76227751 -0.26837133 -0.60716685 -1.4112944 -514.96796 0 1339700 -514.96796 -514.96796 1.1152158 0.73060418 1.3002859 1.3147573 -514.96796 0 1339800 -514.96796 -514.96796 -0.0025849851 0.0059846801 -0.0010985644 -0.012641071 -514.96796 0 1339900 -514.96796 -514.96796 -2.0152261e-05 -9.0390956e-05 6.7476274e-05 -3.7542102e-05 -514.96796 0 1339957 -514.96796 -514.96796 1.1052206e-05 -1.4326357e-05 3.4036979e-05 1.3445997e-05 -514.96796 0 Loop time of 0.652383 on 1 procs for 629 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 = -514.965511565 -514.967963675 -514.967963675 Force two-norm initial, final = 0.706339 3.15019e-08 Force max component initial, final = 0.669659 2.70025e-08 Final line search alpha, max atom move = 1 2.70025e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53782 | 0.53782 | 0.53782 | 0.0 | 82.44 Neigh | 0.038772 | 0.038772 | 0.038772 | 0.0 | 5.94 Comm | 0.019996 | 0.019996 | 0.019996 | 0.0 | 3.07 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.10 Other | | 0.05505 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1339957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339957 -515.03 -515.03 -372.51259 47.369037 -113.35179 -1051.555 -515.03 0 1340000 -515.03369 -515.03369 41.815416 7.0691727 9.0771019 109.29997 -515.03369 0 1340100 -515.03389 -515.03389 -1.0323898 -1.9126693 5.4400625 -6.6245625 -515.03389 0 1340200 -515.03389 -515.03389 0.046629056 0.07046 0.002135882 0.067291286 -515.03389 0 1340300 -515.03389 -515.03389 0.35125861 0.46160683 0.64866607 -0.05649707 -515.03389 0 1340400 -515.03389 -515.03389 -0.016114191 -0.074598032 0.025751765 0.00050369319 -515.03389 0 1340500 -515.03389 -515.03389 -0.041586951 -0.11368016 -0.083751718 0.072671023 -515.03389 0 1340600 -515.03389 -515.03389 -0.0055699969 -0.039564771 -0.033922749 0.05677753 -515.03389 0 1340700 -515.03389 -515.03389 0.00039588093 0.0030964458 5.7063156e-05 -0.0019658662 -515.03389 0 1340752 -515.03389 -515.03389 -7.7504624e-06 -2.8330348e-06 -1.2504548e-05 -7.9138043e-06 -515.03389 0 Loop time of 0.837942 on 1 procs for 795 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 = -515.029998631 -515.033892228 -515.033892228 Force two-norm initial, final = 0.883745 1.58921e-08 Force max component initial, final = 0.834207 9.91719e-09 Final line search alpha, max atom move = 1 9.91719e-09 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68536 | 0.68536 | 0.68536 | 0.0 | 81.79 Neigh | 0.055757 | 0.055757 | 0.055757 | 0.0 | 6.65 Comm | 0.025702 | 0.025702 | 0.025702 | 0.0 | 3.07 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.09 Other | | 0.07018 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 115 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 : 1340752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340752 -515.11018 -515.11018 -429.12768 84.538239 -95.347414 -1276.5739 -515.11018 0 1340800 -515.11536 -515.11536 -68.172643 -49.896542 -33.997951 -120.62344 -515.11536 0 1340900 -515.11561 -515.11561 -12.515012 -7.4965239 -5.1320714 -24.916441 -515.11561 0 1341000 -515.11562 -515.11562 4.0111053 7.6231547 9.4992604 -5.0890992 -515.11562 0 1341100 -515.11562 -515.11562 0.5770597 0.37782967 1.9403481 -0.58699863 -515.11562 0 1341200 -515.11562 -515.11562 0.019575705 0.020266775 0.020606482 0.017853858 -515.11562 0 1341268 -515.11562 -515.11562 0.0073495017 0.015764988 0.0009011792 0.0053823374 -515.11562 0 Loop time of 0.608366 on 1 procs for 516 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 = -515.110177273 -515.115624274 -515.115624274 Force two-norm initial, final = 1.06886 1.32486e-05 Force max component initial, final = 1.01238 1.24965e-05 Final line search alpha, max atom move = 1 1.24965e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44891 | 0.44891 | 0.44891 | 0.0 | 73.79 Neigh | 0.091571 | 0.091571 | 0.091571 | 0.0 | 15.05 Comm | 0.021371 | 0.021371 | 0.021371 | 0.0 | 3.51 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.08 Other | | 0.04589 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 204 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 : 1341268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341268 -515.20513 -515.20513 -501.67472 96.224154 -71.713646 -1529.5347 -515.20513 0 1341300 -515.21203 -515.21203 171.37152 158.37585 110.47597 245.26274 -515.21203 0 1341400 -515.21252 -515.21252 18.833571 20.611147 9.8125514 26.077015 -515.21252 0 1341500 -515.21253 -515.21253 -1.8952721 -2.1334571 -3.3986083 -0.15375083 -515.21253 0 1341600 -515.21253 -515.21253 -1.0521037 -0.97786353 -1.8218315 -0.3566162 -515.21253 0 1341700 -515.21253 -515.21253 0.0040496372 -0.019456341 0.036534288 -0.0049290357 -515.21253 0 1341800 -515.21253 -515.21253 0.010984191 0.058615603 0.045592271 -0.071255301 -515.21253 0 1341884 -515.21253 -515.21253 0.00070909528 0.0011530582 0.0027787906 -0.001804563 -515.21253 0 Loop time of 0.684545 on 1 procs for 616 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.205126095 -515.21252994 -515.21252994 Force two-norm initial, final = 1.27439 2.99189e-06 Force max component initial, final = 1.21253 2.20211e-06 Final line search alpha, max atom move = 1 2.20211e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55094 | 0.55094 | 0.55094 | 0.0 | 80.48 Neigh | 0.052896 | 0.052896 | 0.052896 | 0.0 | 7.73 Comm | 0.021149 | 0.021149 | 0.021149 | 0.0 | 3.09 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.09 Other | | 0.0588 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1341884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341884 -515.31371 -515.31371 -568.13491 89.757666 -44.553355 -1749.6091 -515.31371 0 1341900 -515.3217 -515.3217 -44.782337 -43.658294 -257.20961 166.5209 -515.3217 0 1342000 -515.32319 -515.32319 21.265765 53.160818 26.543777 -15.907299 -515.32319 0 1342100 -515.32323 -515.32323 -7.5933432 -13.028804 -3.3270588 -6.4241669 -515.32323 0 1342200 -515.32323 -515.32323 -0.27893058 -0.20135772 -0.5648767 -0.070557329 -515.32323 0 1342300 -515.32323 -515.32323 0.012468612 -0.58594201 0.18351743 0.43983041 -515.32323 0 1342361 -515.32323 -515.32323 -0.080879677 -0.040136287 -0.1084235 -0.094079244 -515.32323 0 Loop time of 0.508986 on 1 procs for 477 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 = -515.313711951 -515.323231266 -515.323231266 Force two-norm initial, final = 1.45318 0.000120039 Force max component initial, final = 1.38643 8.58831e-05 Final line search alpha, max atom move = 1 8.58831e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40791 | 0.40791 | 0.40791 | 0.0 | 80.14 Neigh | 0.041979 | 0.041979 | 0.041979 | 0.0 | 8.25 Comm | 0.016197 | 0.016197 | 0.016197 | 0.0 | 3.18 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.10 Other | | 0.04228 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342361 -515.43492 -515.43492 -678.27006 34.934369 -10.646848 -2059.0977 -515.43492 0 1342400 -515.44687 -515.44687 -209.35215 13.660302 -405.47231 -236.24443 -515.44687 0 1342500 -515.44769 -515.44769 9.7204753 35.804089 53.007923 -59.650586 -515.44769 0 1342600 -515.44773 -515.44773 1.2373823 6.0699138 -6.3563117 3.9985449 -515.44773 0 1342700 -515.44773 -515.44773 -1.1626821 1.6251763 -1.9049155 -3.208307 -515.44773 0 1342800 -515.44773 -515.44773 -0.420911 0.28053211 -0.43648116 -1.1067839 -515.44773 0 1342900 -515.44773 -515.44773 -0.08927292 -0.12190897 0.028175762 -0.17408556 -515.44773 0 1343000 -515.44773 -515.44773 -0.015258345 -0.020782344 0.00095264361 -0.025945335 -515.44773 0 1343100 -515.44773 -515.44773 -0.0016165468 -0.0017612028 -0.0018416258 -0.0012468118 -515.44773 0 1343200 -515.44773 -515.44773 1.0135791e-08 -1.0124329e-07 9.3594137e-08 3.8056528e-08 -515.44773 0 1343250 -515.44773 -515.44773 -3.0441637e-08 -5.6908948e-08 -1.7882638e-08 -1.6533324e-08 -515.44773 0 Loop time of 0.895271 on 1 procs for 889 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 = -515.434922573 -515.4477312 -515.4477312 Force two-norm initial, final = 1.69942 5.56664e-11 Force max component initial, final = 1.63094 4.50435e-11 Final line search alpha, max atom move = 1 4.50435e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74658 | 0.74658 | 0.74658 | 0.0 | 83.39 Neigh | 0.044582 | 0.044582 | 0.044582 | 0.0 | 4.98 Comm | 0.026964 | 0.026964 | 0.026964 | 0.0 | 3.01 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.03 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.09 Other | | 0.07609 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1343250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343250 -515.571 -515.571 -743.89828 -73.491034 -13.348909 -2144.8549 -515.571 0 1343300 -515.58491 -515.58491 116.43115 -143.67449 103.56147 389.40648 -515.58491 0 1343400 -515.58533 -515.58533 6.8370503 -7.1321234 6.3982383 21.245036 -515.58533 0 1343500 -515.58534 -515.58534 0.58848917 1.2822491 -0.42662119 0.90983961 -515.58534 0 1343600 -515.58534 -515.58534 0.42656141 0.4490024 1.4464761 -0.61579425 -515.58534 0 1343700 -515.58534 -515.58534 -0.92691513 0.63638298 -1.3694789 -2.0476494 -515.58534 0 1343800 -515.58534 -515.58534 -0.63316296 -1.5444921 0.061335516 -0.41633231 -515.58534 0 1343900 -515.58534 -515.58534 -0.15537038 0.18897072 -0.26390922 -0.39117266 -515.58534 0 1344000 -515.58534 -515.58534 -0.021913551 0.13356896 -0.20643699 0.007127377 -515.58534 0 1344100 -515.58534 -515.58534 -0.0010697746 -0.00078458366 -0.0005931815 -0.0018315586 -515.58534 0 1344111 -515.58534 -515.58534 0.0012151873 0.0018176978 0.00038551566 0.0014423483 -515.58534 0 Loop time of 0.911141 on 1 procs for 861 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.570995598 -515.585337509 -515.585337509 Force two-norm initial, final = 1.77489 2.5214e-06 Force max component initial, final = 1.69793 1.4379e-06 Final line search alpha, max atom move = 1 1.4379e-06 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75975 | 0.75975 | 0.75975 | 0.0 | 83.39 Neigh | 0.044458 | 0.044458 | 0.044458 | 0.0 | 4.88 Comm | 0.027381 | 0.027381 | 0.027381 | 0.0 | 3.01 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.10 Other | | 0.07844 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344111 -515.71756 -515.71756 -776.76123 -185.97062 0.83683426 -2145.1499 -515.71756 0 1344200 -515.73198 -515.73198 -4.1115628 3.347844 -17.065645 1.3831123 -515.73198 0 1344300 -515.73211 -515.73211 -12.595522 -8.4793497 -13.521161 -15.786056 -515.73211 0 1344400 -515.73212 -515.73212 2.8937338 2.6400501 4.4202592 1.6208923 -515.73212 0 1344500 -515.73212 -515.73212 0.68126691 1.0853133 0.17220985 0.78627759 -515.73212 0 1344600 -515.73212 -515.73212 -0.051510707 -0.13652137 0.064228494 -0.082239243 -515.73212 0 1344700 -515.73212 -515.73212 -0.00033121789 -0.0022034874 -5.0584183e-05 0.0012604179 -515.73212 0 1344800 -515.73212 -515.73212 -1.0789263e-05 1.9608826e-05 -1.9566042e-05 -3.2410573e-05 -515.73212 0 1344900 -515.73212 -515.73212 -8.3532694e-08 -7.4822512e-08 -5.4020674e-08 -1.217549e-07 -515.73212 0 1344945 -515.73212 -515.73212 1.4845224e-08 3.2673592e-08 -1.0194941e-07 1.1381149e-07 -515.73212 0 Loop time of 0.876973 on 1 procs for 834 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 = -515.717562299 -515.732118461 -515.732118461 Force two-norm initial, final = 1.78392 1.25644e-10 Force max component initial, final = 1.69717 9.00552e-11 Final line search alpha, max atom move = 1 9.00552e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72792 | 0.72792 | 0.72792 | 0.0 | 83.00 Neigh | 0.04499 | 0.04499 | 0.04499 | 0.0 | 5.13 Comm | 0.02736 | 0.02736 | 0.02736 | 0.0 | 3.12 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.10 Other | | 0.07566 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1344945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344945 -515.86441 -515.86441 -703.12399 -216.31453 96.048338 -1989.1058 -515.86441 0 1345000 -515.87668 -515.87668 109.62437 43.041983 189.35301 96.478114 -515.87668 0 1345100 -515.87706 -515.87706 0.99001448 1.2838505 1.0741385 0.61205447 -515.87706 0 1345200 -515.87707 -515.87707 3.1399736 5.440765 1.6433446 2.3358111 -515.87707 0 1345300 -515.87707 -515.87707 0.23620013 0.010710458 0.23957889 0.45831105 -515.87707 0 1345400 -515.87707 -515.87707 -0.023951752 -0.18071412 -0.27182054 0.3806794 -515.87707 0 1345500 -515.87707 -515.87707 -0.1578008 -0.050393393 -0.24292094 -0.18008806 -515.87707 0 1345579 -515.87707 -515.87707 0.00082537051 0.0040390432 0.0064911361 -0.0080540677 -515.87707 0 Loop time of 0.67049 on 1 procs for 634 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 = -515.864412545 -515.877066863 -515.877066863 Force two-norm initial, final = 1.66201 9.8329e-06 Force max component initial, final = 1.57282 6.36955e-06 Final line search alpha, max atom move = 1 6.36955e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5506 | 0.5506 | 0.5506 | 0.0 | 82.12 Neigh | 0.039855 | 0.039855 | 0.039855 | 0.0 | 5.94 Comm | 0.020574 | 0.020574 | 0.020574 | 0.0 | 3.07 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.11 Other | | 0.05864 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345579 -515.99679 -515.99679 -594.26518 -286.18722 203.83399 -1700.4423 -515.99679 0 1345600 -516.0049 -516.0049 -32.654035 -386.52402 113.04478 175.51713 -516.0049 0 1345700 -516.00609 -516.00609 -8.8111535 -20.04935 23.384779 -29.76889 -516.00609 0 1345800 -516.0061 -516.0061 -1.4187429 -4.654483 -0.52551093 0.92376531 -516.0061 0 1345900 -516.0061 -516.0061 -2.6716322 -2.6670863 -4.6948809 -0.65292944 -516.0061 0 1346000 -516.0061 -516.0061 0.40378338 0.68627765 0.097690043 0.42738244 -516.0061 0 1346100 -516.0061 -516.0061 0.0065575257 0.026745963 -0.00094497449 -0.0061284115 -516.0061 0 1346200 -516.0061 -516.0061 0.0088799241 -0.044555149 -0.018762026 0.089956948 -516.0061 0 1346247 -516.0061 -516.0061 -0.0039019825 -0.0041672012 0.005552862 -0.013091608 -516.0061 0 Loop time of 0.709691 on 1 procs for 668 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.996786215 -516.006104545 -516.006104545 Force two-norm initial, final = 1.441 1.2484e-05 Force max component initial, final = 1.34392 1.03486e-05 Final line search alpha, max atom move = 1 1.03486e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58689 | 0.58689 | 0.58689 | 0.0 | 82.70 Neigh | 0.039062 | 0.039062 | 0.039062 | 0.0 | 5.50 Comm | 0.022257 | 0.022257 | 0.022257 | 0.0 | 3.14 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.10 Other | | 0.06065 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 85 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346247 -516.10023 -516.10023 -447.00461 -377.91546 318.44096 -1281.5393 -516.10023 0 1346300 -516.10545 -516.10545 -76.365643 -0.16003796 -93.20849 -135.7284 -516.10545 0 1346400 -516.10555 -516.10555 -2.241952 2.55227 -6.6147001 -2.6634258 -516.10555 0 1346500 -516.10555 -516.10555 -0.57881341 2.8661282 -0.92727062 -3.6752979 -516.10555 0 1346600 -516.10555 -516.10555 0.53229389 1.8257618 -3.0505758 2.8216957 -516.10555 0 1346700 -516.10555 -516.10555 -0.024556449 -0.019432577 -0.022088006 -0.032148764 -516.10555 0 1346724 -516.10555 -516.10555 0.0078058424 -0.0076869318 0.0034112991 0.02769316 -516.10555 0 Loop time of 0.504933 on 1 procs for 477 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 = -516.100230491 -516.105548864 -516.105548864 Force two-norm initial, final = 1.13621 2.61308e-05 Force max component initial, final = 1.01246 2.18817e-05 Final line search alpha, max atom move = 1 2.18817e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40604 | 0.40604 | 0.40604 | 0.0 | 80.41 Neigh | 0.039233 | 0.039233 | 0.039233 | 0.0 | 7.77 Comm | 0.016214 | 0.016214 | 0.016214 | 0.0 | 3.21 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.10 Other | | 0.04286 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19567 ave 19567 max 19567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19567 Ave neighs/atom = 168.681 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346724 -516.1639 -516.1639 -270.67769 -466.67463 426.12469 -771.48314 -516.1639 0 1346800 -516.16582 -516.16582 20.252838 19.369341 38.139274 3.2499003 -516.16582 0 1346900 -516.16586 -516.16586 1.6913133 1.7713041 2.2335445 1.0690912 -516.16586 0 1347000 -516.16586 -516.16586 -0.97879708 0.24024258 -2.7411578 -0.43547598 -516.16586 0 1347100 -516.16586 -516.16586 -0.01245199 -0.25555912 0.05156664 0.16663651 -516.16586 0 1347200 -516.16586 -516.16586 -0.0048948288 -0.0014581259 0.0021929843 -0.015419345 -516.16586 0 1347277 -516.16586 -516.16586 0.003547833 0.0041654018 0.0020573574 0.0044207399 -516.16586 0 Loop time of 0.571552 on 1 procs for 553 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 = -516.163895253 -516.165864788 -516.165864788 Force two-norm initial, final = 0.813933 5.50619e-06 Force max component initial, final = 0.60933 3.4919e-06 Final line search alpha, max atom move = 1 3.4919e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46883 | 0.46883 | 0.46883 | 0.0 | 82.03 Neigh | 0.035658 | 0.035658 | 0.035658 | 0.0 | 6.24 Comm | 0.018028 | 0.018028 | 0.018028 | 0.0 | 3.15 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.10 Other | | 0.04837 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 1347277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347277 -516.18455 -516.18455 -86.679451 -525.97982 509.01502 -243.07355 -516.18455 0 1347300 -516.18482 -516.18482 -25.899723 -48.766569 24.733839 -53.66644 -516.18482 0 1347400 -516.18484 -516.18484 0.076945082 0.81950994 -0.10051889 -0.48815581 -516.18484 0 1347500 -516.18484 -516.18484 -0.76210942 -0.74199563 -0.72795254 -0.81638011 -516.18484 0 1347600 -516.18484 -516.18484 0.0094857856 0.019962663 0.014616596 -0.0061219024 -516.18484 0 1347645 -516.18484 -516.18484 -6.2083176e-05 -0.00013612429 0.00030336594 -0.00035349118 -516.18484 0 Loop time of 0.372757 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 = energy tolerance Energy initial, next-to-last, final = -516.184545681 -516.184837122 -516.184837122 Force two-norm initial, final = 0.612507 6.19978e-06 Force max component initial, final = 0.415362 1.35068e-06 Final line search alpha, max atom move = 1 1.35068e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31528 | 0.31528 | 0.31528 | 0.0 | 84.58 Neigh | 0.014314 | 0.014314 | 0.014314 | 0.0 | 3.84 Comm | 0.010843 | 0.010843 | 0.010843 | 0.0 | 2.91 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.10 Other | | 0.03186 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1347645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347645 -516.16768 -516.16768 79.288905 -537.09983 552.66633 222.30022 -516.16768 0 1347700 -516.16794 -516.16794 20.925929 25.727722 17.854203 19.195863 -516.16794 0 1347800 -516.16795 -516.16795 0.048315022 0.10241934 0.081175857 -0.038650126 -516.16795 0 1347842 -516.16795 -516.16795 -0.0011086968 -0.092840892 0.097099864 -0.0075850628 -516.16795 0 Loop time of 0.203662 on 1 procs for 197 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.167681956 -516.16794813 -516.16794813 Force two-norm initial, final = 0.636159 0.000119783 Force max component initial, final = 0.436415 7.6659e-05 Final line search alpha, max atom move = 1 7.6659e-05 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17283 | 0.17283 | 0.17283 | 0.0 | 84.86 Neigh | 0.0068841 | 0.0068841 | 0.0068841 | 0.0 | 3.38 Comm | 0.0059304 | 0.0059304 | 0.0059304 | 0.0 | 2.91 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.03 Modify | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.10 Other | | 0.01775 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347842 -516.17499 -516.17499 -31.764801 -5.4260532 1.6722112 -91.540561 -516.17499 0 1347900 -516.17501 -516.17501 -0.98533651 4.3688814 -7.7426061 0.41771523 -516.17501 0 1348000 -516.17501 -516.17501 -0.023301547 0.10017053 0.11887192 -0.28894709 -516.17501 0 1348100 -516.17501 -516.17501 -3.2528613e-05 -0.00034263302 -3.5874087e-05 0.00028092127 -516.17501 0 1348200 -516.17501 -516.17501 -1.5548992e-06 3.6434142e-06 1.1328023e-06 -9.440914e-06 -516.17501 0 1348300 -516.17501 -516.17501 2.152452e-07 1.9793839e-07 2.4511195e-07 2.0268526e-07 -516.17501 0 1348400 -516.17501 -516.17501 -8.2591209e-09 -4.3327678e-09 2.5842761e-09 -2.3028871e-08 -516.17501 0 1348413 -516.17501 -516.17501 1.5618155e-09 4.0960648e-09 6.9566965e-10 -1.0628799e-10 -516.17501 0 Loop time of 0.544181 on 1 procs for 571 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 = -516.1749886 -516.175014948 -516.175014948 Force two-norm initial, final = 0.0764815 4.33733e-12 Force max component initial, final = 0.0722885 3.23455e-12 Final line search alpha, max atom move = 1 3.23455e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47616 | 0.47616 | 0.47616 | 0.0 | 87.50 Neigh | 0.0048969 | 0.0048969 | 0.0048969 | 0.0 | 0.90 Comm | 0.015104 | 0.015104 | 0.015104 | 0.0 | 2.78 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.10 Other | | 0.04739 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348413 -516.13276 -516.13276 203.57557 -499.43724 558.76736 551.3966 -516.13276 0 1348500 -516.13375 -516.13375 -8.1378936 -18.676065 -20.671615 14.933999 -516.13375 0 1348600 -516.13377 -516.13377 -1.945936 -3.1624856 -2.4493162 -0.22600618 -516.13377 0 1348700 -516.13377 -516.13377 0.21661307 0.34239252 0.22426381 0.083182879 -516.13377 0 1348800 -516.13377 -516.13377 -0.0080645386 -0.0095284544 -0.027851295 0.013186133 -516.13377 0 1348882 -516.13377 -516.13377 -6.0637523e-05 0.0012931725 0.00080887641 -0.0022839615 -516.13377 0 Loop time of 0.459133 on 1 procs for 469 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 = -516.132760094 -516.133768068 -516.133768068 Force two-norm initial, final = 0.74924 4.25558e-06 Force max component initial, final = 0.441244 1.80348e-06 Final line search alpha, max atom move = 1 1.80348e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3727 | 0.3727 | 0.3727 | 0.0 | 81.17 Neigh | 0.034867 | 0.034867 | 0.034867 | 0.0 | 7.59 Comm | 0.014118 | 0.014118 | 0.014118 | 0.0 | 3.08 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.09 Other | | 0.03696 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348882 -516.07721 -516.07721 288.30644 -410.11862 520.76841 754.26953 -516.07721 0 1348900 -516.07875 -516.07875 19.832737 46.509029 -8.3303531 21.319534 -516.07875 0 1349000 -516.07894 -516.07894 -0.64186891 -0.70851706 -0.61329019 -0.60379947 -516.07894 0 1349100 -516.07894 -516.07894 -0.4804363 -0.56234496 -2.1838516 1.3048876 -516.07894 0 1349200 -516.07894 -516.07894 0.044289987 0.05686623 0.021176428 0.054827303 -516.07894 0 1349300 -516.07894 -516.07894 0.00051612024 -0.00049986325 -0.00078322626 0.0028314502 -516.07894 0 1349400 -516.07894 -516.07894 4.5321866e-07 -6.0567204e-07 -2.1164339e-06 4.0817619e-06 -516.07894 0 1349414 -516.07894 -516.07894 7.3986762e-08 -8.1099088e-09 1.5950498e-07 7.0565218e-08 -516.07894 0 Loop time of 0.563273 on 1 procs for 532 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 = -516.07721178 -516.078943312 -516.078943312 Force two-norm initial, final = 0.817493 4.55662e-10 Force max component initial, final = 0.595694 1.25972e-10 Final line search alpha, max atom move = 1 1.25972e-10 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48132 | 0.48132 | 0.48132 | 0.0 | 85.45 Neigh | 0.015165 | 0.015165 | 0.015165 | 0.0 | 2.69 Comm | 0.016212 | 0.016212 | 0.016212 | 0.0 | 2.88 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.11 Other | | 0.04988 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349414 -516.01947 -516.01947 332.54329 -283.46875 455.80918 825.28944 -516.01947 0 1349500 -516.02146 -516.02146 -5.5383342 -13.31768 0.070755232 -3.3680784 -516.02146 0 1349600 -516.02146 -516.02146 -0.77395447 -4.9221896 0.86382552 1.7365007 -516.02146 0 1349700 -516.02146 -516.02146 -1.8120488 -1.3318567 -0.93330227 -3.1709875 -516.02146 0 1349800 -516.02146 -516.02146 -0.18680774 -0.20862276 -0.16628309 -0.18551736 -516.02146 0 1349900 -516.02146 -516.02146 0.021667127 0.02490568 0.018510068 0.021585635 -516.02146 0 1350000 -516.02146 -516.02146 0.0022712013 0.003567069 0.0027987806 0.00044775429 -516.02146 0 1350076 -516.02146 -516.02146 0.00029652169 0.00029794803 0.00033906153 0.0002525555 -516.02146 0 Loop time of 0.657483 on 1 procs for 662 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.019474719 -516.021461355 -516.021461355 Force two-norm initial, final = 0.806407 4.09892e-07 Force max component initial, final = 0.651889 2.67848e-07 Final line search alpha, max atom move = 1 2.67848e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55304 | 0.55304 | 0.55304 | 0.0 | 84.12 Neigh | 0.027995 | 0.027995 | 0.027995 | 0.0 | 4.26 Comm | 0.019626 | 0.019626 | 0.019626 | 0.0 | 2.99 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.10 Other | | 0.05605 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350076 -515.96818 -515.96818 347.21804 -127.8358 375.79593 793.69398 -515.96818 0 1350100 -515.96975 -515.96975 21.76865 -29.955298 167.80262 -72.54137 -515.96975 0 1350200 -515.96995 -515.96995 -1.7454547 -6.6202733 -2.1063232 3.4902323 -515.96995 0 1350300 -515.96995 -515.96995 -1.0600518 -0.20355899 -1.6962939 -1.2803025 -515.96995 0 1350400 -515.96995 -515.96995 -0.78168309 -0.011655672 -2.1383306 -0.19506305 -515.96995 0 1350500 -515.96996 -515.96996 0.021725306 0.13608903 -0.013113763 -0.057799344 -515.96996 0 1350600 -515.96996 -515.96996 -0.079811068 -0.079107352 -0.12667469 -0.033651161 -515.96996 0 1350700 -515.96996 -515.96996 -9.9330034e-05 0.00034285153 0.061616024 -0.062256865 -515.96996 0 1350800 -515.96996 -515.96996 0.0011485418 0.0031315774 -0.0014769661 0.0017910141 -515.96996 0 1350900 -515.96996 -515.96996 -8.5067815e-06 -6.9949865e-06 -1.0272273e-05 -8.2530851e-06 -515.96996 0 1350903 -515.96996 -515.96996 -3.6688768e-06 1.2654762e-06 2.4069767e-06 -1.4679083e-05 -515.96996 0 Loop time of 0.870738 on 1 procs for 827 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 = -515.968176218 -515.969955154 -515.969955154 Force two-norm initial, final = 0.729158 1.24891e-08 Force max component initial, final = 0.627052 1.15968e-08 Final line search alpha, max atom move = 1 1.15968e-08 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73508 | 0.73508 | 0.73508 | 0.0 | 84.42 Neigh | 0.031044 | 0.031044 | 0.031044 | 0.0 | 3.57 Comm | 0.025483 | 0.025483 | 0.025483 | 0.0 | 2.93 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.10 Other | | 0.0781 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1350903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350903 -515.92944 -515.92944 345.37523 53.277668 290.09245 692.75558 -515.92944 0 1351000 -515.93075 -515.93075 -4.8463128 -4.0216906 -5.4989418 -5.018306 -515.93075 0 1351100 -515.93075 -515.93075 -0.06344706 0.14885576 -0.1085855 -0.23061144 -515.93075 0 1351200 -515.93075 -515.93075 0.0091093788 0.031149519 0.066049511 -0.069870894 -515.93075 0 1351300 -515.93075 -515.93075 0.0045742476 0.0073862995 0.0024967327 0.0038397106 -515.93075 0 1351400 -515.93075 -515.93075 1.4659749e-06 -6.5945943e-06 1.2440002e-05 -1.447483e-06 -515.93075 0 1351490 -515.93075 -515.93075 3.4381499e-08 2.5579228e-08 2.5758983e-08 5.1806287e-08 -515.93075 0 Loop time of 0.604462 on 1 procs for 587 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 = -515.929443148 -515.930754273 -515.930754273 Force two-norm initial, final = 0.618376 7.60107e-11 Force max component initial, final = 0.547418 4.0938e-11 Final line search alpha, max atom move = 1 4.0938e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51248 | 0.51248 | 0.51248 | 0.0 | 84.78 Neigh | 0.020069 | 0.020069 | 0.020069 | 0.0 | 3.32 Comm | 0.017541 | 0.017541 | 0.017541 | 0.0 | 2.90 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.13 Other | | 0.05351 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351490 -515.90489 -515.90489 169.69569 -119.84123 170.98701 457.9413 -515.90489 0 1351500 -515.90529 -515.90529 -24.164732 -26.025864 -26.286975 -20.181356 -515.90529 0 1351600 -515.90541 -515.90541 -2.0285817 0.015986958 -4.4339224 -1.6678096 -515.90541 0 1351700 -515.90541 -515.90541 0.90830754 0.481299 1.6695131 0.57411054 -515.90541 0 1351800 -515.90541 -515.90541 0.010186464 -0.24351282 0.17960241 0.094469804 -515.90541 0 1351900 -515.90541 -515.90541 -0.051350052 -0.061734101 -0.064647975 -0.02766808 -515.90541 0 1352000 -515.90541 -515.90541 -3.7534241e-05 -0.00025114749 -1.4840966e-05 0.00015338574 -515.90541 0 1352003 -515.90541 -515.90541 0.00016099579 0.0011182828 -0.0019044191 0.0012691237 -515.90541 0 Loop time of 0.507151 on 1 procs for 513 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.904888131 -515.905406899 -515.905406899 Force two-norm initial, final = 0.410505 2.02645e-06 Force max component initial, final = 0.361942 1.50533e-06 Final line search alpha, max atom move = 1 1.50533e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4327 | 0.4327 | 0.4327 | 0.0 | 85.32 Neigh | 0.016034 | 0.016034 | 0.016034 | 0.0 | 3.16 Comm | 0.014619 | 0.014619 | 0.014619 | 0.0 | 2.88 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.10 Other | | 0.04314 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1352003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352003 -515.89162 -515.89162 93.93519 -61.703374 76.793366 266.71558 -515.89162 0 1352100 -515.89176 -515.89176 0.6553447 -0.21062762 1.8263027 0.35035899 -515.89176 0 1352200 -515.89176 -515.89176 1.0667793 1.1650898 1.0881905 0.94705777 -515.89176 0 1352300 -515.89176 -515.89176 0.10672496 0.056981741 -0.059372875 0.32256602 -515.89176 0 1352400 -515.89176 -515.89176 0.069741089 0.037681643 0.064504203 0.10703742 -515.89176 0 1352500 -515.89176 -515.89176 0.00016216117 0.0025884529 0.0018698808 -0.0039718502 -515.89176 0 1352600 -515.89176 -515.89176 -0.00014080818 -0.00022412589 -0.00033717813 0.00013887949 -515.89176 0 1352700 -515.89176 -515.89176 2.1034316e-06 -5.1407578e-06 6.9464834e-06 4.5045691e-06 -515.89176 0 1352800 -515.89176 -515.89176 1.5284223e-08 5.2234907e-08 2.1442538e-08 -2.7824775e-08 -515.89176 0 1352848 -515.89176 -515.89176 2.2673108e-08 3.672684e-08 6.9903761e-09 2.4302108e-08 -515.89176 0 Loop time of 0.866102 on 1 procs for 845 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.891624849 -515.891764966 -515.891764966 Force two-norm initial, final = 0.229592 3.79639e-11 Force max component initial, final = 0.210825 2.90331e-11 Final line search alpha, max atom move = 1 2.90331e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74989 | 0.74989 | 0.74989 | 0.0 | 86.58 Neigh | 0.013673 | 0.013673 | 0.013673 | 0.0 | 1.58 Comm | 0.024834 | 0.024834 | 0.024834 | 0.0 | 2.87 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.11 Other | | 0.07662 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1352848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352848 -515.8904 -515.8904 36.5429 37.98216 -10.850172 82.496713 -515.8904 0 1352900 -515.89041 -515.89041 -3.4942143 -2.699355 -1.1667649 -6.6165231 -515.89041 0 1353000 -515.89041 -515.89041 0.016123109 -0.081434448 0.74391444 -0.61411067 -515.89041 0 1353100 -515.89041 -515.89041 -0.33538159 -0.30663923 -0.71187585 0.012370299 -515.89041 0 1353200 -515.89041 -515.89041 0.11629182 0.068247697 0.18133679 0.099290966 -515.89041 0 1353211 -515.89041 -515.89041 -0.037659746 -0.019121163 -0.058015274 -0.035842802 -515.89041 0 Loop time of 0.367082 on 1 procs for 363 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 = -515.890403296 -515.890412454 -515.890412454 Force two-norm initial, final = 0.0733026 7.43933e-05 Force max component initial, final = 0.0652132 4.58624e-05 Final line search alpha, max atom move = 1 4.58624e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32198 | 0.32198 | 0.32198 | 0.0 | 87.71 Neigh | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.30 Comm | 0.010098 | 0.010098 | 0.010098 | 0.0 | 2.75 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.10 Other | | 0.03343 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1353211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353211 -515.90085 -515.90085 -16.655872 136.11085 -95.347952 -90.730509 -515.90085 0 1353300 -515.90096 -515.90096 0.25591507 1.8618092 -1.9974755 0.90341153 -515.90096 0 1353400 -515.90096 -515.90096 0.046598431 -0.029794186 0.089544246 0.080045232 -515.90096 0 1353411 -515.90096 -515.90096 -0.10107124 -0.020972651 -0.14470344 -0.13753764 -515.90096 0 Loop time of 0.193021 on 1 procs for 200 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 = -515.900854844 -515.900964307 -515.900964307 Force two-norm initial, final = 0.160657 0.000159764 Force max component initial, final = 0.107597 0.000114392 Final line search alpha, max atom move = 1 0.000114392 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16361 | 0.16361 | 0.16361 | 0.0 | 84.76 Neigh | 0.0075629 | 0.0075629 | 0.0075629 | 0.0 | 3.92 Comm | 0.0055077 | 0.0055077 | 0.0055077 | 0.0 | 2.85 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.10 Other | | 0.01611 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1353411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353411 -515.9231 -515.9231 -170.35634 -9.9833241 -198.52233 -302.56336 -515.9231 0 1353500 -515.92363 -515.92363 -5.6964696 -6.4475753 3.2317175 -13.873551 -515.92363 0 1353600 -515.92364 -515.92364 0.099812525 0.2421784 0.095868197 -0.03860902 -515.92364 0 1353700 -515.92364 -515.92364 0.0050610497 -0.0039992381 0.0034291341 0.015753253 -515.92364 0 1353748 -515.92364 -515.92364 -0.00065091421 -0.0019030262 -0.00059100956 0.0005412931 -515.92364 0 Loop time of 0.361757 on 1 procs for 337 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 = -515.923100753 -515.923635661 -515.923635661 Force two-norm initial, final = 0.309982 3.55601e-06 Force max component initial, final = 0.239176 1.50418e-06 Final line search alpha, max atom move = 1 1.50418e-06 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29952 | 0.29952 | 0.29952 | 0.0 | 82.80 Neigh | 0.020375 | 0.020375 | 0.020375 | 0.0 | 5.63 Comm | 0.010714 | 0.010714 | 0.010714 | 0.0 | 2.96 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.09 Other | | 0.03071 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1353748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353748 -515.95892 -515.95892 -217.19403 52.239322 -279.80541 -424.01602 -515.95892 0 1353800 -515.95987 -515.95987 1.582196 7.2646329 -7.1681425 4.6500976 -515.95987 0 1353900 -515.95989 -515.95989 1.3704538 1.500697 0.57880516 2.0318592 -515.95989 0 1354000 -515.95989 -515.95989 -0.34830024 0.59001061 -0.19527639 -1.4396349 -515.95989 0 1354100 -515.95989 -515.95989 1.2023657 0.62491125 1.8065025 1.1756835 -515.95989 0 1354200 -515.95989 -515.95989 0.14440926 0.18653724 -0.03491185 0.2816024 -515.95989 0 1354300 -515.95989 -515.95989 -0.027287059 -0.017932432 -0.043540715 -0.02038803 -515.95989 0 1354396 -515.95989 -515.95989 0.0011798444 0.0012477083 0.00028609387 0.0020057311 -515.95989 0 Loop time of 0.656862 on 1 procs for 648 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 = -515.958917766 -515.959888273 -515.959888273 Force two-norm initial, final = 0.433198 2.47713e-06 Force max component initial, final = 0.335147 1.58533e-06 Final line search alpha, max atom move = 1 1.58533e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56087 | 0.56087 | 0.56087 | 0.0 | 85.39 Neigh | 0.018684 | 0.018684 | 0.018684 | 0.0 | 2.84 Comm | 0.019176 | 0.019176 | 0.019176 | 0.0 | 2.92 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.10 Other | | 0.05736 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1354396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354396 -516.00356 -516.00356 -197.47605 211.62716 -346.02644 -458.02888 -516.00356 0 1354400 -516.00426 -516.00426 -657.83687 -488.46761 -442.5961 -1042.4469 -516.00426 0 1354500 -516.00475 -516.00475 -0.84803809 3.6329947 -1.4181312 -4.7589778 -516.00475 0 1354600 -516.00475 -516.00475 -0.2031894 -0.18632137 0.013946375 -0.43719321 -516.00475 0 1354700 -516.00475 -516.00475 0.063799417 -0.0086798328 0.04040978 0.1596683 -516.00475 0 1354790 -516.00475 -516.00475 -0.0011897555 -0.0055826637 -0.0032845959 0.0052979931 -516.00475 0 Loop time of 0.395913 on 1 procs for 394 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 = -516.003561999 -516.00474919 -516.00474919 Force two-norm initial, final = 0.513456 8.86169e-06 Force max component initial, final = 0.361979 4.41091e-06 Final line search alpha, max atom move = 1 4.41091e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33332 | 0.33332 | 0.33332 | 0.0 | 84.19 Neigh | 0.017005 | 0.017005 | 0.017005 | 0.0 | 4.30 Comm | 0.01168 | 0.01168 | 0.01168 | 0.0 | 2.95 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.10 Other | | 0.03345 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354790 -516.05005 -516.05005 -154.21568 348.6572 -402.64247 -408.66177 -516.05005 0 1354800 -516.05094 -516.05094 -46.344619 -99.211011 -231.62057 191.79772 -516.05094 0 1354900 -516.05114 -516.05114 2.9089454 2.9183076 12.862054 -7.0535251 -516.05114 0 1355000 -516.05115 -516.05115 2.3895192 1.7286579 3.562105 1.8777948 -516.05115 0 1355100 -516.05115 -516.05115 0.15981508 -0.12639074 0.1374736 0.46836239 -516.05115 0 1355190 -516.05115 -516.05115 0.0021369555 -0.0076865078 0.0039103845 0.01018699 -516.05115 0 Loop time of 0.449278 on 1 procs for 400 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 = -516.050047341 -516.051150006 -516.051150006 Force two-norm initial, final = 0.556075 1.09455e-05 Force max component initial, final = 0.322921 8.04996e-06 Final line search alpha, max atom move = 1 8.04996e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36645 | 0.36645 | 0.36645 | 0.0 | 81.56 Neigh | 0.030897 | 0.030897 | 0.030897 | 0.0 | 6.88 Comm | 0.013786 | 0.013786 | 0.013786 | 0.0 | 3.07 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.09 Other | | 0.03764 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 64 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355190 -516.0895 -516.0895 -76.396143 461.62812 -442.34876 -248.4678 -516.0895 0 1355200 -516.0901 -516.0901 24.422254 58.56518 132.54889 -117.84731 -516.0901 0 1355300 -516.09017 -516.09017 1.2436971 -8.0449249 0.45093999 11.325076 -516.09017 0 1355400 -516.09018 -516.09018 1.9014191 2.9862266 0.92067478 1.7973558 -516.09018 0 1355500 -516.09018 -516.09018 0.39493131 0.3282121 0.37508556 0.48149626 -516.09018 0 1355600 -516.09018 -516.09018 0.0032788446 -0.003728878 -0.028996438 0.04256185 -516.09018 0 1355690 -516.09018 -516.09018 -0.00028791877 0.0038698085 0.00087661278 -0.0056101776 -516.09018 0 Loop time of 0.540026 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.089497079 -516.090175621 -516.090175621 Force two-norm initial, final = 0.557789 5.46696e-06 Force max component initial, final = 0.364735 4.4328e-06 Final line search alpha, max atom move = 1 4.4328e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44602 | 0.44602 | 0.44602 | 0.0 | 82.59 Neigh | 0.030399 | 0.030399 | 0.030399 | 0.0 | 5.63 Comm | 0.016359 | 0.016359 | 0.016359 | 0.0 | 3.03 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.09 Other | | 0.04666 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1355690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355690 -516.11171 -516.11171 44.508405 545.11564 -456.32353 44.733104 -516.11171 0 1355700 -516.11191 -516.11191 -19.183148 -51.167809 -5.7123969 -0.66923693 -516.11191 0 1355800 -516.11191 -516.11191 -0.39073826 -0.96282293 -0.050154586 -0.15923726 -516.11191 0 1355900 -516.11191 -516.11191 -0.37480938 -0.18951835 -0.59955566 -0.33535414 -516.11191 0 1356000 -516.11191 -516.11191 -0.059292299 -0.013360617 -0.21236643 0.047850149 -516.11191 0 1356100 -516.11191 -516.11191 0.0010772911 0.00094136016 0.0010494724 0.0012410407 -516.11191 0 1356140 -516.11191 -516.11191 7.2365891e-05 7.8008603e-05 3.6640036e-05 0.00010244903 -516.11191 0 Loop time of 0.436518 on 1 procs for 450 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.111705492 -516.111912821 -516.111912821 Force two-norm initial, final = 0.566416 1.39564e-07 Force max component initial, final = 0.430674 8.09421e-08 Final line search alpha, max atom move = 1 8.09421e-08 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38527 | 0.38527 | 0.38527 | 0.0 | 88.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011992 | 0.011992 | 0.011992 | 0.0 | 2.75 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.11 Other | | 0.0387 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1356140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356140 -516.10686 -516.10686 -25.505174 448.69932 -483.5642 -41.650639 -516.10686 0 1356200 -516.10695 -516.10695 -0.2151054 0.02042749 -0.21861014 -0.44713356 -516.10695 0 1356300 -516.10695 -516.10695 -0.031170204 -0.024747018 -0.05250771 -0.016255884 -516.10695 0 1356352 -516.10695 -516.10695 -0.040867805 -0.13584615 -0.012084624 0.025327357 -516.10695 0 Loop time of 0.213315 on 1 procs for 212 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 = -516.10685985 -516.106951848 -516.106951848 Force two-norm initial, final = 0.522413 0.000110409 Force max component initial, final = 0.382053 0.000107302 Final line search alpha, max atom move = 1 0.000107302 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18651 | 0.18651 | 0.18651 | 0.0 | 87.44 Neigh | 0.0015743 | 0.0015743 | 0.0015743 | 0.0 | 0.74 Comm | 0.0060234 | 0.0060234 | 0.0060234 | 0.0 | 2.82 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.10 Other | | 0.01895 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356352 -516.06731 -516.06731 45.287329 383.39285 -464.05537 216.5245 -516.06731 0 1356400 -516.06791 -516.06791 -1.9297463 -1.7164279 -2.1489601 -1.923851 -516.06791 0 1356500 -516.06792 -516.06792 -0.26507425 -0.50296461 -0.0020815019 -0.29017665 -516.06792 0 1356600 -516.06792 -516.06792 -0.54052677 -0.33967781 -0.83445332 -0.4474492 -516.06792 0 1356700 -516.06792 -516.06792 -0.042651829 -0.041717917 -0.0096478563 -0.076589714 -516.06792 0 1356800 -516.06792 -516.06792 -0.00020310022 -0.00019262731 -0.00019748211 -0.00021919123 -516.06792 0 1356900 -516.06792 -516.06792 5.5625236e-09 8.9535237e-08 -9.0606052e-08 1.7758386e-08 -516.06792 0 1356908 -516.06792 -516.06792 -8.0472343e-08 2.0729398e-07 1.4530739e-07 -5.940184e-07 -516.06792 0 Loop time of 0.539873 on 1 procs for 556 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 = -516.067310678 -516.067916806 -516.067916806 Force two-norm initial, final = 0.521754 5.3241e-10 Force max component initial, final = 0.366634 4.69292e-10 Final line search alpha, max atom move = 1 4.69292e-10 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46748 | 0.46748 | 0.46748 | 0.0 | 86.59 Neigh | 0.010462 | 0.010462 | 0.010462 | 0.0 | 1.94 Comm | 0.015455 | 0.015455 | 0.015455 | 0.0 | 2.86 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.03 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.10 Other | | 0.04579 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356908 -515.98944 -515.98944 251.53531 348.75707 -390.77633 796.6252 -515.98944 0 1357000 -515.99238 -515.99238 9.6244667 5.3645686 14.937149 8.5716828 -515.99238 0 1357100 -515.9924 -515.9924 0.42359001 -0.87819475 0.63078676 1.518178 -515.9924 0 1357200 -515.9924 -515.9924 0.45611712 0.53729827 0.38920479 0.4418483 -515.9924 0 1357248 -515.9924 -515.9924 -0.064401794 -0.042079787 -0.06829045 -0.082835144 -515.9924 0 Loop time of 0.345467 on 1 procs for 340 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 = -515.989436603 -515.992396717 -515.992396717 Force two-norm initial, final = 0.802508 9.74536e-05 Force max component initial, final = 0.629409 6.54408e-05 Final line search alpha, max atom move = 1 6.54408e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28492 | 0.28492 | 0.28492 | 0.0 | 82.47 Neigh | 0.02235 | 0.02235 | 0.02235 | 0.0 | 6.47 Comm | 0.010484 | 0.010484 | 0.010484 | 0.0 | 3.03 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.10 Other | | 0.02733 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1357248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357248 -515.8787 -515.8787 439.67997 277.58926 -293.38585 1334.8365 -515.8787 0 1357300 -515.88524 -515.88524 -109.05419 -78.843661 -199.06222 -49.256679 -515.88524 0 1357400 -515.88541 -515.88541 -0.80359814 0.62679928 -2.4342404 -0.60335328 -515.88541 0 1357500 -515.88542 -515.88542 0.56578579 1.2973643 -0.46142683 0.86141994 -515.88542 0 1357600 -515.88542 -515.88542 0.46916021 0.7139863 1.7404305 -1.0469362 -515.88542 0 1357700 -515.88542 -515.88542 -0.01545731 0.082379287 -0.08418742 -0.044563798 -515.88542 0 1357800 -515.88542 -515.88542 -0.0067875893 -0.046687757 0.033859636 -0.0075346465 -515.88542 0 1357900 -515.88542 -515.88542 -0.022486574 -0.01051755 -0.015225405 -0.041716768 -515.88542 0 1358000 -515.88542 -515.88542 -0.027272313 -0.018538024 -0.045926945 -0.017351969 -515.88542 0 1358100 -515.88542 -515.88542 -3.0080533e-06 -2.8759294e-06 -3.5145975e-06 -2.6336329e-06 -515.88542 0 1358200 -515.88542 -515.88542 -3.8725885e-08 4.5029448e-07 -4.0199153e-07 -1.644806e-07 -515.88542 0 1358232 -515.88542 -515.88542 1.3447034e-07 2.1569178e-07 7.8463653e-08 1.0925559e-07 -515.88542 0 Loop time of 0.99656 on 1 procs for 984 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 = -515.878703988 -515.885415851 -515.885415851 Force two-norm initial, final = 1.17686 2.02378e-10 Force max component initial, final = 1.05482 1.70497e-10 Final line search alpha, max atom move = 1 1.70497e-10 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84369 | 0.84369 | 0.84369 | 0.0 | 84.66 Neigh | 0.037445 | 0.037445 | 0.037445 | 0.0 | 3.76 Comm | 0.029225 | 0.029225 | 0.029225 | 0.0 | 2.93 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.03 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.10 Other | | 0.08496 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1358232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358232 -515.74709 -515.74709 588.57611 197.67754 -187.44639 1755.4972 -515.74709 0 1358300 -515.75735 -515.75735 -73.837201 -77.735929 -59.302415 -84.47326 -515.75735 0 1358400 -515.75757 -515.75757 4.1285503 1.3385728 1.71485 9.3322281 -515.75757 0 1358500 -515.75758 -515.75758 -0.14328658 -0.2318503 -0.43779699 0.23978756 -515.75758 0 1358600 -515.75758 -515.75758 0.16934048 0.14465402 0.17019891 0.1931685 -515.75758 0 1358700 -515.75758 -515.75758 0.00011653449 -0.00087615497 0.00038589371 0.00083986474 -515.75758 0 1358784 -515.75758 -515.75758 5.1873449e-07 2.6810772e-06 -2.8109874e-06 1.6861137e-06 -515.75758 0 Loop time of 0.557461 on 1 procs for 552 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 = -515.747092996 -515.757579797 -515.757579797 Force two-norm initial, final = 1.49578 3.6291e-09 Force max component initial, final = 1.38765 2.22299e-09 Final line search alpha, max atom move = 1 2.22299e-09 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46613 | 0.46613 | 0.46613 | 0.0 | 83.62 Neigh | 0.027762 | 0.027762 | 0.027762 | 0.0 | 4.98 Comm | 0.01649 | 0.01649 | 0.01649 | 0.0 | 2.96 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.10 Other | | 0.04644 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358784 -515.60836 -515.60836 690.00862 136.62838 -85.602133 2018.9996 -515.60836 0 1358800 -515.61955 -515.61955 -73.667949 -134.02689 52.110058 -139.08701 -515.61955 0 1358900 -515.62139 -515.62139 -3.0252375 -12.005895 -3.6077176 6.5379005 -515.62139 0 1359000 -515.62141 -515.62141 -1.0699543 -0.3247541 -1.7405638 -1.1445448 -515.62141 0 1359100 -515.62141 -515.62141 0.12787629 0.20410657 0.11169291 0.067829394 -515.62141 0 1359200 -515.62141 -515.62141 0.0023527858 0.015846076 -0.017642103 0.0088543843 -515.62141 0 1359300 -515.62141 -515.62141 -0.00032455969 -0.00023747062 -0.00028548277 -0.00045072568 -515.62141 0 1359326 -515.62141 -515.62141 -2.379831e-06 3.4516949e-05 2.4042348e-05 -6.5698791e-05 -515.62141 0 Loop time of 0.588296 on 1 procs for 542 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 = -515.60835573 -515.621412813 -515.621412813 Force two-norm initial, final = 1.70113 6.5472e-08 Force max component initial, final = 1.59657 5.19466e-08 Final line search alpha, max atom move = 1 5.19466e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48048 | 0.48048 | 0.48048 | 0.0 | 81.67 Neigh | 0.040437 | 0.040437 | 0.040437 | 0.0 | 6.87 Comm | 0.018516 | 0.018516 | 0.018516 | 0.0 | 3.15 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.09 Other | | 0.04821 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1359326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359326 -515.47443 -515.47443 748.86411 113.92942 5.9852 2126.6777 -515.47443 0 1359400 -515.48822 -515.48822 -27.654085 -6.4564244 50.469096 -126.97493 -515.48822 0 1359500 -515.48837 -515.48837 54.597896 36.252328 53.692547 73.848812 -515.48837 0 1359600 -515.48838 -515.48838 -0.73804954 -0.85689742 -0.64536143 -0.71188976 -515.48838 0 1359700 -515.48838 -515.48838 -0.018368678 -0.01067042 0.048042752 -0.092478368 -515.48838 0 1359793 -515.48838 -515.48838 0.0031296658 -0.0016145666 0.0050811321 0.0059224319 -515.48838 0 Loop time of 0.517843 on 1 procs for 467 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.474428091 -515.488384308 -515.488384308 Force two-norm initial, final = 1.78489 9.03101e-06 Force max component initial, final = 1.68252 4.68517e-06 Final line search alpha, max atom move = 1 4.68517e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40138 | 0.40138 | 0.40138 | 0.0 | 77.51 Neigh | 0.057779 | 0.057779 | 0.057779 | 0.0 | 11.16 Comm | 0.017428 | 0.017428 | 0.017428 | 0.0 | 3.37 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.09 Other | | 0.04071 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 122 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359793 -515.35118 -515.35118 613.79268 -123.33463 -41.927696 2006.6404 -515.35118 0 1359800 -515.35977 -515.35977 25.419015 -341.50088 -190.97043 608.72835 -515.35977 0 1359900 -515.3632 -515.3632 6.5638008 45.290011 -20.8512 -4.7474086 -515.3632 0 1360000 -515.36328 -515.36328 -6.0356126 -6.9571917 -4.2336898 -6.9159563 -515.36328 0 1360100 -515.36328 -515.36328 -0.17796264 1.9312692 -0.43189086 -2.0332662 -515.36328 0 1360200 -515.36328 -515.36328 -0.11381683 -0.22878391 0.058729366 -0.17139593 -515.36328 0 1360300 -515.36328 -515.36328 -0.0077175453 -0.003173685 -0.010021451 -0.0099575003 -515.36328 0 1360400 -515.36328 -515.36328 -0.0023292646 -0.0034694759 -0.00012399712 -0.0033943209 -515.36328 0 1360500 -515.36328 -515.36328 -1.487025e-05 9.2161162e-06 -6.3173384e-05 9.3465161e-06 -515.36328 0 1360600 -515.36328 -515.36328 -4.7738293e-08 -2.6004112e-07 3.7055832e-07 -2.5373208e-07 -515.36328 0 1360651 -515.36328 -515.36328 -1.4168035e-08 -1.06379e-08 -1.5365436e-08 -1.6500769e-08 -515.36328 0 Loop time of 0.883999 on 1 procs for 858 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 = -515.351182913 -515.363284526 -515.363284526 Force two-norm initial, final = 1.68287 2.26079e-11 Force max component initial, final = 1.5884 1.30598e-11 Final line search alpha, max atom move = 1 1.30598e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74094 | 0.74094 | 0.74094 | 0.0 | 83.82 Neigh | 0.041217 | 0.041217 | 0.041217 | 0.0 | 4.66 Comm | 0.026002 | 0.026002 | 0.026002 | 0.0 | 2.94 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.09 Other | | 0.07482 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360651 -515.23775 -515.23775 583.49512 -140.261 1.0679788 1889.6784 -515.23775 0 1360700 -515.24796 -515.24796 70.744767 103.11095 89.222102 19.901252 -515.24796 0 1360800 -515.24831 -515.24831 -5.0803662 -9.7410821 -2.0684706 -3.4315459 -515.24831 0 1360900 -515.24831 -515.24831 0.81431165 2.4761762 0.46299954 -0.49624078 -515.24831 0 1361000 -515.24831 -515.24831 -0.62015461 -0.19555867 -0.97767246 -0.68723269 -515.24831 0 1361100 -515.24831 -515.24831 -0.0046398456 -0.0046882574 -0.0030805158 -0.0061507636 -515.24831 0 1361200 -515.24831 -515.24831 -2.0019141e-06 -1.0235783e-05 4.718797e-06 -4.887557e-07 -515.24831 0 1361300 -515.24831 -515.24831 -6.7105442e-08 -8.2083228e-08 -1.6686444e-07 4.7631341e-08 -515.24831 0 1361400 -515.24831 -515.24831 2.5289616e-08 9.1617159e-09 2.3414991e-08 4.3292142e-08 -515.24831 0 1361418 -515.24831 -515.24831 4.5957053e-09 -2.5267143e-10 8.0595445e-09 5.9802427e-09 -515.24831 0 Loop time of 0.766012 on 1 procs for 767 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.237746009 -515.248312925 -515.248312925 Force two-norm initial, final = 1.58374 1.30908e-11 Force max component initial, final = 1.4965 6.38516e-12 Final line search alpha, max atom move = 1 6.38516e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6401 | 0.6401 | 0.6401 | 0.0 | 83.56 Neigh | 0.038822 | 0.038822 | 0.038822 | 0.0 | 5.07 Comm | 0.022758 | 0.022758 | 0.022758 | 0.0 | 2.97 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.09 Other | | 0.06346 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1361418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361418 -515.13783 -515.13783 537.65741 -133.34019 34.126501 1712.1859 -515.13783 0 1361500 -515.14639 -515.14639 32.031155 40.671544 19.680585 35.741336 -515.14639 0 1361600 -515.14646 -515.14646 -2.4233784 -0.29479614 0.13055586 -7.1058949 -515.14646 0 1361700 -515.14646 -515.14646 0.51583257 -2.143506 4.4962447 -0.80524092 -515.14646 0 1361800 -515.14646 -515.14646 0.66299756 1.2821914 0.36232382 0.34447744 -515.14646 0 1361900 -515.14646 -515.14646 0.051544418 0.053862514 0.034866406 0.065904335 -515.14646 0 1362000 -515.14646 -515.14646 0.00083034961 0.0046092395 0.0016046023 -0.003722793 -515.14646 0 1362100 -515.14646 -515.14646 0.00067529741 -0.0021843176 0.00048680344 0.0037234064 -515.14646 0 1362148 -515.14646 -515.14646 0.00053309978 0.00067840156 0.00063835885 0.00028253893 -515.14646 0 Loop time of 0.753229 on 1 procs for 730 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 = -515.137832484 -515.146460242 -515.146460242 Force two-norm initial, final = 1.43428 7.74768e-07 Force max component initial, final = 1.35654 5.37779e-07 Final line search alpha, max atom move = 1 5.37779e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6322 | 0.6322 | 0.6322 | 0.0 | 83.93 Neigh | 0.035057 | 0.035057 | 0.035057 | 0.0 | 4.65 Comm | 0.022041 | 0.022041 | 0.022041 | 0.0 | 2.93 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.10 Other | | 0.06303 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 77 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 : 1362148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362148 -515.0527 -515.0527 485.18081 -106.11799 61.208861 1500.4516 -515.0527 0 1362200 -515.05907 -515.05907 16.374091 48.955953 3.7697955 -3.6034745 -515.05907 0 1362300 -515.05933 -515.05933 5.536088 14.221906 -5.4365555 7.8229133 -515.05933 0 1362400 -515.05934 -515.05934 0.026690692 1.6496844 -1.3796148 -0.18999753 -515.05934 0 1362500 -515.05934 -515.05934 -0.067460415 -0.11431957 -0.20078482 0.11272314 -515.05934 0 1362600 -515.05934 -515.05934 -0.0047132002 -0.0028588075 0.0029486321 -0.014229425 -515.05934 0 1362700 -515.05934 -515.05934 -1.976602e-05 -0.00016183111 -0.00040232288 0.00050485593 -515.05934 0 1362800 -515.05934 -515.05934 -2.8838849e-06 -1.4461931e-05 -1.7857601e-05 2.3667878e-05 -515.05934 0 1362801 -515.05934 -515.05934 2.3860559e-05 3.1344493e-05 1.2031375e-05 2.8205808e-05 -515.05934 0 Loop time of 0.66881 on 1 procs for 653 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 = -515.052695367 -515.059338424 -515.059338424 Force two-norm initial, final = 1.25616 3.49764e-08 Force max component initial, final = 1.18929 2.48562e-08 Final line search alpha, max atom move = 1 2.48562e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5517 | 0.5517 | 0.5517 | 0.0 | 82.49 Neigh | 0.042143 | 0.042143 | 0.042143 | 0.0 | 6.30 Comm | 0.019991 | 0.019991 | 0.019991 | 0.0 | 2.99 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.10 Other | | 0.05418 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362801 -514.98292 -514.98292 431.8673 -62.104306 84.778499 1272.9277 -514.98292 0 1362900 -514.98772 -514.98772 17.142809 27.992641 -45.807868 69.243654 -514.98772 0 1363000 -514.98774 -514.98774 1.0105846 0.52375395 2.1707267 0.33727325 -514.98774 0 1363100 -514.98774 -514.98774 -0.037361623 -0.071565139 -0.015009449 -0.02551028 -514.98774 0 1363153 -514.98774 -514.98774 2.5497425e-05 9.2783669e-05 -0.00022224251 0.00020595112 -514.98774 0 Loop time of 0.379042 on 1 procs for 352 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 = -514.982916858 -514.987743732 -514.987743732 Force two-norm initial, final = 1.06519 7.86416e-07 Force max component initial, final = 1.00934 1.76277e-07 Final line search alpha, max atom move = 1 1.76277e-07 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29963 | 0.29963 | 0.29963 | 0.0 | 79.05 Neigh | 0.036788 | 0.036788 | 0.036788 | 0.0 | 9.71 Comm | 0.012071 | 0.012071 | 0.012071 | 0.0 | 3.18 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.10 Other | | 0.03014 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 81 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363153 -514.92878 -514.92878 382.36786 -2.7054027 107.37068 1042.4383 -514.92878 0 1363200 -514.93194 -514.93194 -9.4761181 -1.2770888 -2.4864028 -24.664863 -514.93194 0 1363300 -514.93207 -514.93207 -2.8056931 -1.9342454 -1.9429384 -4.5398953 -514.93207 0 1363400 -514.93207 -514.93207 -0.70442534 -2.223824 0.68030782 -0.56975984 -514.93207 0 1363500 -514.93207 -514.93207 -0.16101811 -0.60091966 -0.0084472662 0.12631259 -514.93207 0 1363600 -514.93207 -514.93207 -0.031708848 0.062333467 -0.046487338 -0.11097267 -514.93207 0 1363619 -514.93207 -514.93207 0.0064948861 0.0099642153 0.021918646 -0.012398203 -514.93207 0 Loop time of 0.503937 on 1 procs for 466 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 = -514.928783903 -514.932069185 -514.932069185 Force two-norm initial, final = 0.873418 2.23196e-05 Force max component initial, final = 0.826876 1.73908e-05 Final line search alpha, max atom move = 1 1.73908e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40443 | 0.40443 | 0.40443 | 0.0 | 80.25 Neigh | 0.041298 | 0.041298 | 0.041298 | 0.0 | 8.20 Comm | 0.015829 | 0.015829 | 0.015829 | 0.0 | 3.14 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.09 Other | | 0.04182 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363619 -514.8902 -514.8902 283.61719 45.041899 29.11746 776.69222 -514.8902 0 1363700 -514.89202 -514.89202 -4.6484359 -9.8692827 -2.1710301 -1.9049948 -514.89202 0 1363800 -514.89203 -514.89203 -1.6364804 -0.82610604 -3.88619 -0.197145 -514.89203 0 1363900 -514.89203 -514.89203 -0.43092917 -0.8605227 0.14993966 -0.58220446 -514.89203 0 1364000 -514.89203 -514.89203 0.10165602 0.11312703 0.15897251 0.032868524 -514.89203 0 1364100 -514.89203 -514.89203 -5.7168141e-05 -2.8133669e-06 -0.0001425173 -2.6173756e-05 -514.89203 0 1364200 -514.89203 -514.89203 -4.9184198e-08 -8.4366559e-07 4.6364831e-07 2.3246468e-07 -514.89203 0 1364243 -514.89203 -514.89203 1.6330642e-07 1.2043121e-07 1.5593054e-07 2.1355752e-07 -514.89203 0 Loop time of 0.651032 on 1 procs for 624 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 = -514.890199548 -514.892033777 -514.892033777 Force two-norm initial, final = 0.648954 2.51211e-10 Force max component initial, final = 0.616278 1.69452e-10 Final line search alpha, max atom move = 1 1.69452e-10 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54393 | 0.54393 | 0.54393 | 0.0 | 83.55 Neigh | 0.031778 | 0.031778 | 0.031778 | 0.0 | 4.88 Comm | 0.019414 | 0.019414 | 0.019414 | 0.0 | 2.98 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.10 Other | | 0.05516 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1364243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364243 -514.86561 -514.86561 211.68532 109.65882 -12.098552 537.4957 -514.86561 0 1364300 -514.86648 -514.86648 -2.6198117 1.908327 -3.3675133 -6.4002488 -514.86648 0 1364400 -514.8665 -514.8665 -1.0390873 -2.3077835 3.3987476 -4.2082261 -514.8665 0 1364500 -514.8665 -514.8665 -0.56562692 -0.87921562 -0.26394219 -0.55372295 -514.8665 0 1364600 -514.8665 -514.8665 0.0001978522 0.010490724 -0.0086892427 -0.0012079244 -514.8665 0 1364700 -514.8665 -514.8665 9.2699416e-06 3.7604391e-05 0.00033307569 -0.00034287025 -514.8665 0 1364705 -514.8665 -514.8665 -0.00010792191 -8.9660137e-05 -0.00011285116 -0.00012125443 -514.8665 0 Loop time of 0.471051 on 1 procs for 462 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.865614017 -514.866502044 -514.866502044 Force two-norm initial, final = 0.456468 1.93647e-07 Force max component initial, final = 0.426583 9.62351e-08 Final line search alpha, max atom move = 1 9.62351e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39245 | 0.39245 | 0.39245 | 0.0 | 83.31 Neigh | 0.024525 | 0.024525 | 0.024525 | 0.0 | 5.21 Comm | 0.014135 | 0.014135 | 0.014135 | 0.0 | 3.00 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.09 Other | | 0.03939 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364705 -514.85338 -514.85338 70.977706 -30.773769 -10.334245 254.04113 -514.85338 0 1364800 -514.85359 -514.85359 -1.3194078 -1.680863 -2.0605607 -0.21679982 -514.85359 0 1364900 -514.85359 -514.85359 -0.036798775 -0.1142692 0.052750497 -0.048877618 -514.85359 0 1365000 -514.85359 -514.85359 -0.022273681 0.0043324388 -0.028978262 -0.042175221 -514.85359 0 1365100 -514.85359 -514.85359 -0.00017400402 -0.00013957684 -0.00018843432 -0.0001940009 -514.85359 0 1365200 -514.85359 -514.85359 4.8143375e-06 4.1128086e-06 6.0026635e-06 4.3275405e-06 -514.85359 0 1365232 -514.85359 -514.85359 8.5551672e-08 9.7542736e-08 8.4069222e-08 7.5043057e-08 -514.85359 0 Loop time of 0.527649 on 1 procs for 527 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 = -514.8533817 -514.853585519 -514.853585519 Force two-norm initial, final = 0.21347 2.07792e-10 Force max component initial, final = 0.201654 7.7434e-11 Final line search alpha, max atom move = 1 7.7434e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45035 | 0.45035 | 0.45035 | 0.0 | 85.35 Neigh | 0.016111 | 0.016111 | 0.016111 | 0.0 | 3.05 Comm | 0.015059 | 0.015059 | 0.015059 | 0.0 | 2.85 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.10 Other | | 0.04553 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1365232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365232 -514.85164 -514.85164 10.552467 3.5465545 -9.7185829 37.82943 -514.85164 0 1365300 -514.85164 -514.85164 -0.27183076 -0.19447662 -0.44504716 -0.17596851 -514.85164 0 1365400 -514.85164 -514.85164 -0.10332231 -0.19563595 0.20508656 -0.31941755 -514.85164 0 1365483 -514.85164 -514.85164 0.029211273 0.054094199 0.0311845 0.0023551206 -514.85164 0 Loop time of 0.244834 on 1 procs for 251 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.851637633 -514.851642239 -514.851642239 Force two-norm initial, final = 0.0326096 7.3052e-05 Force max component initial, final = 0.0300304 4.29423e-05 Final line search alpha, max atom move = 1 4.29423e-05 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21352 | 0.21352 | 0.21352 | 0.0 | 87.21 Neigh | 0.0023921 | 0.0023921 | 0.0023921 | 0.0 | 0.98 Comm | 0.0069022 | 0.0069022 | 0.0069022 | 0.0 | 2.82 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.10 Other | | 0.02173 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1365483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365483 -514.86057 -514.86057 -48.119959 37.571192 -9.0969277 -172.83414 -514.86057 0 1365500 -514.86066 -514.86066 -5.3728533 -6.1615204 -6.3794984 -3.577541 -514.86066 0 1365600 -514.86067 -514.86067 0.38828919 -0.046660724 0.3429686 0.86855969 -514.86067 0 1365700 -514.86067 -514.86067 0.11087441 0.14138649 0.096227974 0.095008765 -514.86067 0 1365800 -514.86067 -514.86067 0.0042533504 0.011840164 -0.010024163 0.01094405 -514.86067 0 1365855 -514.86067 -514.86067 -7.5761334e-05 -6.1946517e-05 -8.3957934e-05 -8.1379551e-05 -514.86067 0 Loop time of 0.378435 on 1 procs for 372 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 = -514.860574651 -514.860672687 -514.860672687 Force two-norm initial, final = 0.14745 1.4959e-07 Force max component initial, final = 0.137203 6.6647e-08 Final line search alpha, max atom move = 1 6.6647e-08 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32312 | 0.32312 | 0.32312 | 0.0 | 85.38 Neigh | 0.010522 | 0.010522 | 0.010522 | 0.0 | 2.78 Comm | 0.01112 | 0.01112 | 0.01112 | 0.0 | 2.94 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.10 Other | | 0.03322 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1365855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365855 -514.88081 -514.88081 -151.89739 -34.391176 -8.1048522 -413.19615 -514.88081 0 1365900 -514.88135 -514.88135 4.5906699 30.050488 -22.717473 6.4389945 -514.88135 0 1366000 -514.88138 -514.88138 3.1944992 4.2388725 5.2191329 0.12549239 -514.88138 0 1366100 -514.88138 -514.88138 -0.62038764 -0.38875098 0.66319183 -2.1356038 -514.88138 0 1366200 -514.88138 -514.88138 -0.11993823 -0.3077549 0.085217799 -0.13727758 -514.88138 0 1366300 -514.88138 -514.88138 -0.018801666 -0.030068712 -0.038566904 0.012230618 -514.88138 0 1366400 -514.88138 -514.88138 -0.00030869882 -0.00041081992 -0.00032221728 -0.00019305926 -514.88138 0 1366500 -514.88138 -514.88138 -7.8017255e-07 -2.1083468e-07 -1.5196138e-06 -6.1006921e-07 -514.88138 0 1366600 -514.88138 -514.88138 6.897049e-08 4.7155521e-08 4.321687e-08 1.1653908e-07 -514.88138 0 1366643 -514.88138 -514.88138 3.6823509e-09 1.6947771e-08 -1.8079963e-09 -4.0927218e-09 -514.88138 0 Loop time of 0.752212 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 = -514.880813556 -514.88137985 -514.88137985 Force two-norm initial, final = 0.345786 1.69212e-11 Force max component initial, final = 0.327999 1.34516e-11 Final line search alpha, max atom move = 1 1.34516e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65212 | 0.65212 | 0.65212 | 0.0 | 86.69 Neigh | 0.011896 | 0.011896 | 0.011896 | 0.0 | 1.58 Comm | 0.021441 | 0.021441 | 0.021441 | 0.0 | 2.85 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.10 Other | | 0.06588 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366643 -514.91503 -514.91503 -228.14919 -47.126022 -5.3031362 -632.01842 -514.91503 0 1366700 -514.91633 -514.91633 -15.209249 6.1187532 -19.860644 -31.885856 -514.91633 0 1366800 -514.91638 -514.91638 -1.7621775 -0.17913544 -3.9535977 -1.1537994 -514.91638 0 1366900 -514.91638 -514.91638 -0.59735507 -0.12285998 -1.3033904 -0.36581482 -514.91638 0 1367000 -514.91638 -514.91638 0.016269728 0.01204323 0.054495641 -0.017729687 -514.91638 0 1367100 -514.91638 -514.91638 0.14233214 0.11306363 0.21867888 0.095253918 -514.91638 0 1367134 -514.91638 -514.91638 0.0073327556 -0.0013626134 0.034824571 -0.011463691 -514.91638 0 Loop time of 0.510116 on 1 procs for 491 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 = -514.915029656 -514.916377613 -514.916377613 Force two-norm initial, final = 0.528749 3.22829e-05 Force max component initial, final = 0.501635 2.76346e-05 Final line search alpha, max atom move = 1 2.76346e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42668 | 0.42668 | 0.42668 | 0.0 | 83.64 Neigh | 0.022899 | 0.022899 | 0.022899 | 0.0 | 4.49 Comm | 0.015426 | 0.015426 | 0.015426 | 0.0 | 3.02 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.09 Other | | 0.04454 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367134 -514.96396 -514.96396 -333.352 -10.418507 -121.15775 -868.47975 -514.96396 0 1367200 -514.9665 -514.9665 -18.515222 -23.253251 -37.694933 5.4025163 -514.9665 0 1367300 -514.96657 -514.96657 -5.1369703 -3.3968657 -8.9757303 -3.0383149 -514.96657 0 1367400 -514.96657 -514.96657 -1.1425223 -1.5465615 0.37043632 -2.2514418 -514.96657 0 1367500 -514.96657 -514.96657 0.027851918 -0.037626163 0.10842797 0.012753948 -514.96657 0 1367600 -514.96657 -514.96657 -0.059373637 0.073761957 -0.18053067 -0.071352198 -514.96657 0 1367651 -514.96657 -514.96657 0.00063240435 0.0033801474 -0.00061832207 -0.00086461225 -514.96657 0 Loop time of 0.542512 on 1 procs for 517 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 = -514.96395511 -514.966571071 -514.966571071 Force two-norm initial, final = 0.731306 6.12168e-06 Force max component initial, final = 0.689177 2.68143e-06 Final line search alpha, max atom move = 1 2.68143e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45058 | 0.45058 | 0.45058 | 0.0 | 83.05 Neigh | 0.027912 | 0.027912 | 0.027912 | 0.0 | 5.14 Comm | 0.016571 | 0.016571 | 0.016571 | 0.0 | 3.05 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.10 Other | | 0.04678 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1367651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367651 -515.02895 -515.02895 -374.93734 47.612907 -115.52265 -1056.9023 -515.02895 0 1367700 -515.03272 -515.03272 -29.479924 -81.638127 -14.545147 7.7435028 -515.03272 0 1367800 -515.03288 -515.03288 -7.9103161 17.221481 -35.156969 -5.7954604 -515.03288 0 1367900 -515.03288 -515.03288 -0.025904231 2.7661992 -0.32005002 -2.5238619 -515.03288 0 1368000 -515.03288 -515.03288 -0.090632926 -0.44443515 0.1304119 0.042124466 -515.03288 0 1368100 -515.03288 -515.03288 0.0022081035 0.0022589275 0.0010740212 0.0032913618 -515.03288 0 1368200 -515.03288 -515.03288 2.733263e-05 3.7575551e-05 3.8163447e-05 6.2588918e-06 -515.03288 0 1368284 -515.03288 -515.03288 5.1429041e-07 5.2150987e-07 3.6141642e-07 6.5994495e-07 -515.03288 0 Loop time of 0.635332 on 1 procs for 633 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 = -515.028948913 -515.032881544 -515.032881544 Force two-norm initial, final = 0.888363 8.06178e-10 Force max component initial, final = 0.83845 5.23539e-10 Final line search alpha, max atom move = 1 5.23539e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53569 | 0.53569 | 0.53569 | 0.0 | 84.32 Neigh | 0.026646 | 0.026646 | 0.026646 | 0.0 | 4.19 Comm | 0.018598 | 0.018598 | 0.018598 | 0.0 | 2.93 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.10 Other | | 0.0537 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1368284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368284 -515.10951 -515.10951 -431.10955 84.500438 -93.5775 -1284.2516 -515.10951 0 1368300 -515.11406 -515.11406 70.665757 292.62594 -89.129974 8.501307 -515.11406 0 1368400 -515.11499 -515.11499 -3.0675675 6.0837963 -37.105593 21.819095 -515.11499 0 1368500 -515.115 -515.115 -0.89429035 -0.90260482 -0.52533381 -1.2549324 -515.115 0 1368600 -515.115 -515.115 0.63049269 0.58651526 0.63801751 0.6669453 -515.115 0 1368700 -515.115 -515.115 0.002186716 0.10536969 -0.044294415 -0.054515127 -515.115 0 1368741 -515.115 -515.115 0.0020235068 0.00016338338 -0.00060636687 0.0065135038 -515.115 0 Loop time of 0.500708 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.109508492 -515.114997564 -515.114997564 Force two-norm initial, final = 1.07494 5.96625e-06 Force max component initial, final = 1.01846 5.16561e-06 Final line search alpha, max atom move = 1 5.16561e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39057 | 0.39057 | 0.39057 | 0.0 | 78.00 Neigh | 0.053079 | 0.053079 | 0.053079 | 0.0 | 10.60 Comm | 0.0163 | 0.0163 | 0.0163 | 0.0 | 3.26 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.09 Other | | 0.04018 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368741 -515.20483 -515.20483 -503.83059 95.671539 -69.902473 -1537.2608 -515.20483 0 1368800 -515.21211 -515.21211 -162.29406 -285.79433 -228.78477 27.696926 -515.21211 0 1368900 -515.21229 -515.21229 -6.5997443 -12.70558 -3.7710597 -3.3225935 -515.21229 0 1369000 -515.2123 -515.2123 0.77897942 0.39746733 -0.096294614 2.0357656 -515.2123 0 1369100 -515.2123 -515.2123 -0.41341207 -0.38778209 -0.40660324 -0.4458509 -515.2123 0 1369200 -515.2123 -515.2123 0.022379817 -0.030852365 0.056605356 0.041386459 -515.2123 0 1369243 -515.2123 -515.2123 -0.0035883708 -0.0031317619 -0.0047408498 -0.0028925008 -515.2123 0 Loop time of 0.513534 on 1 procs for 502 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 = -515.204832958 -515.212296858 -515.212296858 Force two-norm initial, final = 1.28054 5.89196e-06 Force max component initial, final = 1.21865 3.75697e-06 Final line search alpha, max atom move = 1 3.75697e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41298 | 0.41298 | 0.41298 | 0.0 | 80.42 Neigh | 0.042902 | 0.042902 | 0.042902 | 0.0 | 8.35 Comm | 0.015994 | 0.015994 | 0.015994 | 0.0 | 3.11 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.09 Other | | 0.0411 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1369243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369243 -515.31383 -515.31383 -569.36186 89.358994 -42.635365 -1754.8092 -515.31383 0 1369300 -515.3231 -515.3231 -71.25163 -138.90282 22.519749 -97.371817 -515.3231 0 1369400 -515.3234 -515.3234 1.2464053 0.72267696 1.8174192 1.1991198 -515.3234 0 1369500 -515.32341 -515.32341 -0.62327104 -0.62018175 -0.17735388 -1.0722775 -515.32341 0 1369600 -515.32341 -515.32341 -0.0042301875 -0.01086707 0.00065807329 -0.0024815656 -515.32341 0 1369700 -515.32341 -515.32341 -0.00020637391 -0.00019600268 -0.0002320036 -0.00019111547 -515.32341 0 1369763 -515.32341 -515.32341 1.0833448e-05 3.8307915e-05 -1.8584528e-05 1.2776957e-05 -515.32341 0 Loop time of 0.489846 on 1 procs for 520 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.313829635 -515.323405188 -515.323405188 Force two-norm initial, final = 1.45745 3.53363e-08 Force max component initial, final = 1.39054 3.03379e-08 Final line search alpha, max atom move = 1 3.03379e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40503 | 0.40503 | 0.40503 | 0.0 | 82.68 Neigh | 0.02937 | 0.02937 | 0.02937 | 0.0 | 6.00 Comm | 0.015042 | 0.015042 | 0.015042 | 0.0 | 3.07 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.10 Other | | 0.03982 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1369763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369763 -515.43553 -515.43553 -681.07948 33.370805 -8.4020391 -2068.2072 -515.43553 0 1369800 -515.44774 -515.44774 -123.92692 -319.4031 -142.23405 89.856399 -515.44774 0 1369900 -515.4484 -515.4484 6.7689173 10.29326 3.4440045 6.5694871 -515.4484 0 1370000 -515.44844 -515.44844 -0.76415088 -0.053460269 -1.1120888 -1.1269036 -515.44844 0 1370100 -515.44844 -515.44844 0.0019191612 0.0067690168 0.0027536305 -0.0037651638 -515.44844 0 1370173 -515.44844 -515.44844 4.2429993e-05 0.0003215787 0.00053831193 -0.00073260065 -515.44844 0 Loop time of 0.442246 on 1 procs for 410 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 = -515.435530935 -515.448435062 -515.448435062 Force two-norm initial, final = 1.70679 7.73496e-07 Force max component initial, final = 1.63815 5.80343e-07 Final line search alpha, max atom move = 1 5.80343e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34754 | 0.34754 | 0.34754 | 0.0 | 78.59 Neigh | 0.043949 | 0.043949 | 0.043949 | 0.0 | 9.94 Comm | 0.014577 | 0.014577 | 0.014577 | 0.0 | 3.30 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.09 Other | | 0.03569 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 95 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 : 1370173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370173 -515.57188 -515.57188 -750.9545 -82.204577 -16.773787 -2153.8851 -515.57188 0 1370200 -515.58464 -515.58464 -73.560694 -104.14709 -179.51478 62.979784 -515.58464 0 1370300 -515.58631 -515.58631 -20.485898 -71.818698 -11.777073 22.138077 -515.58631 0 1370400 -515.58634 -515.58634 -0.37698216 -0.81860993 3.5007789 -3.8131155 -515.58634 0 1370500 -515.58635 -515.58635 -4.4328392 -5.408808 -8.1442375 0.25452777 -515.58635 0 1370600 -515.58635 -515.58635 -0.24355341 -0.17105992 -0.39827157 -0.16132875 -515.58635 0 1370700 -515.58635 -515.58635 -0.013070625 0.15269857 0.02766117 -0.21957161 -515.58635 0 1370800 -515.58635 -515.58635 -0.158988 -0.17292827 -0.19296174 -0.11107398 -515.58635 0 1370900 -515.58635 -515.58635 -0.0052321764 0.076835957 -0.037119631 -0.055412855 -515.58635 0 1371000 -515.58635 -515.58635 -5.7780416e-06 -5.7753647e-06 -5.9093555e-06 -5.6494046e-06 -515.58635 0 1371077 -515.58635 -515.58635 1.2553676e-08 1.1412994e-08 1.5524207e-08 1.0723828e-08 -515.58635 0 Loop time of 0.937932 on 1 procs for 904 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 = -515.571884418 -515.586348814 -515.586348814 Force two-norm initial, final = 1.78268 2.83526e-11 Force max component initial, final = 1.70507 1.22824e-11 Final line search alpha, max atom move = 1 1.22824e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77356 | 0.77356 | 0.77356 | 0.0 | 82.47 Neigh | 0.055822 | 0.055822 | 0.055822 | 0.0 | 5.95 Comm | 0.028623 | 0.028623 | 0.028623 | 0.0 | 3.05 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.10 Other | | 0.07886 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 122 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 : 1371077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371077 -515.71927 -515.71927 -777.68286 -186.30549 4.6413246 -2151.3844 -515.71927 0 1371100 -515.73252 -515.73252 -64.293864 -188.65384 -69.551752 65.323995 -515.73252 0 1371200 -515.7339 -515.7339 -29.509266 -58.461965 -9.5761957 -20.489638 -515.7339 0 1371300 -515.73391 -515.73391 -2.3142321 0.099025941 0.24645959 -7.2881819 -515.73391 0 1371400 -515.73391 -515.73391 3.4299697 6.3839626 0.16967574 3.7362707 -515.73391 0 1371500 -515.73391 -515.73391 -0.59973699 -0.75997269 -0.41845288 -0.6207854 -515.73391 0 1371600 -515.73391 -515.73391 -0.017748546 -0.022416583 -0.019930887 -0.010898168 -515.73391 0 1371700 -515.73391 -515.73391 1.4456152e-06 -2.0122389e-05 2.923898e-05 -4.7797454e-06 -515.73391 0 1371800 -515.73391 -515.73391 -1.9742722e-07 -1.8755578e-07 -2.0004752e-07 -2.0467836e-07 -515.73391 0 1371811 -515.73391 -515.73391 3.1413864e-09 -6.0894598e-08 4.1789571e-08 2.8529187e-08 -515.73391 0 Loop time of 0.748244 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 = -515.719269388 -515.733913299 -515.733913299 Force two-norm initial, final = 1.78916 1.06857e-10 Force max component initial, final = 1.70208 4.81437e-11 Final line search alpha, max atom move = 1 4.81437e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6119 | 0.6119 | 0.6119 | 0.0 | 81.78 Neigh | 0.048644 | 0.048644 | 0.048644 | 0.0 | 6.50 Comm | 0.02334 | 0.02334 | 0.02334 | 0.0 | 3.12 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.10 Other | | 0.06347 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1371811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371811 -515.86692 -515.86692 -704.50305 -217.83852 100.26223 -1995.9329 -515.86692 0 1371900 -515.87962 -515.87962 10.547104 7.3689613 13.597139 10.675211 -515.87962 0 1372000 -515.87966 -515.87966 -1.2580211 -1.2728243 -1.2061475 -1.2950916 -515.87966 0 1372100 -515.87967 -515.87967 0.54471689 0.9773863 1.1434246 -0.48666023 -515.87967 0 1372200 -515.87967 -515.87967 0.0070567981 0.006309135 0.0093650886 0.0054961707 -515.87967 0 1372300 -515.87967 -515.87967 5.8139101e-05 4.3728027e-05 4.2007812e-05 8.8681462e-05 -515.87967 0 1372334 -515.87967 -515.87967 2.0976487e-06 -3.4726729e-07 1.6741619e-05 -1.0101405e-05 -515.87967 0 Loop time of 0.527127 on 1 procs for 523 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 = -515.866917525 -515.879665344 -515.879665344 Force two-norm initial, final = 1.66799 2.90337e-08 Force max component initial, final = 1.5782 1.32307e-08 Final line search alpha, max atom move = 1 1.32307e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43038 | 0.43038 | 0.43038 | 0.0 | 81.65 Neigh | 0.035222 | 0.035222 | 0.035222 | 0.0 | 6.68 Comm | 0.016519 | 0.016519 | 0.016519 | 0.0 | 3.13 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.10 Other | | 0.04437 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1372334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372334 -516.00012 -516.00012 -596.00075 -288.73969 208.61854 -1707.8811 -516.00012 0 1372400 -516.00928 -516.00928 148.518 92.582525 107.96521 245.00628 -516.00928 0 1372500 -516.00952 -516.00952 -0.53573445 0.42773724 -0.71317175 -1.3217688 -516.00952 0 1372600 -516.00953 -516.00953 2.4641208 2.6878257 -1.3221626 6.0266992 -516.00953 0 1372700 -516.00953 -516.00953 0.26627213 -1.3853104 1.6715062 0.51262065 -516.00953 0 1372800 -516.00953 -516.00953 -0.076762885 -0.093846501 -0.057729404 -0.078712749 -516.00953 0 1372828 -516.00953 -516.00953 0.0238301 0.011413872 0.022041508 0.038034921 -516.00953 0 Loop time of 0.530117 on 1 procs for 494 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.000120892 -516.009529279 -516.009529279 Force two-norm initial, final = 1.44788 3.7043e-05 Force max component initial, final = 1.34979 3.00653e-05 Final line search alpha, max atom move = 1 3.00653e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41683 | 0.41683 | 0.41683 | 0.0 | 78.63 Neigh | 0.051047 | 0.051047 | 0.051047 | 0.0 | 9.63 Comm | 0.017235 | 0.017235 | 0.017235 | 0.0 | 3.25 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.08 Other | | 0.04448 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 1372828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372828 -516.10441 -516.10441 -449.00003 -381.26964 323.85538 -1289.5858 -516.10441 0 1372900 -516.10968 -516.10968 -31.534035 -71.140524 11.938702 -35.400284 -516.10968 0 1373000 -516.1098 -516.1098 3.485882 5.233939 1.1552508 4.0684563 -516.1098 0 1373100 -516.10981 -516.10981 -2.4168728 -2.2155862 -4.1574691 -0.87756291 -516.10981 0 1373200 -516.10981 -516.10981 -0.5632607 -2.5868017 0.84657867 0.050440902 -516.10981 0 1373300 -516.10981 -516.10981 0.020576984 -0.20594887 -0.19362424 0.46130406 -516.10981 0 1373400 -516.10981 -516.10981 -0.020086396 -0.025858699 -0.021760844 -0.012639644 -516.10981 0 1373500 -516.10981 -516.10981 -0.00024096095 0.0001248527 -0.00016845206 -0.00067928348 -516.10981 0 1373529 -516.10981 -516.10981 0.00048111078 0.00043664295 0.00069182444 0.00031486496 -516.10981 0 Loop time of 0.72486 on 1 procs for 701 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.104413476 -516.109806491 -516.109806491 Force two-norm initial, final = 1.14422 6.98026e-07 Force max component initial, final = 1.0188 5.463e-07 Final line search alpha, max atom move = 1 5.463e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60387 | 0.60387 | 0.60387 | 0.0 | 83.31 Neigh | 0.035316 | 0.035316 | 0.035316 | 0.0 | 4.87 Comm | 0.022275 | 0.022275 | 0.022275 | 0.0 | 3.07 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.10 Other | | 0.06254 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19567 ave 19567 max 19567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19567 Ave neighs/atom = 168.681 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 : 1373529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373529 -516.16891 -516.16891 -272.86588 -470.55964 432.03358 -780.07157 -516.16891 0 1373600 -516.17086 -516.17086 9.4724593 -35.175202 23.253517 40.339063 -516.17086 0 1373700 -516.17093 -516.17093 4.0795615 1.4922945 7.2078936 3.5384964 -516.17093 0 1373800 -516.17093 -516.17093 -0.47011179 -1.5270087 -0.31586983 0.43254312 -516.17093 0 1373900 -516.17093 -516.17093 0.07979782 0.12204242 0.068404735 0.048946308 -516.17093 0 1374000 -516.17093 -516.17093 -0.034809357 -0.16167911 0.014964057 0.042286976 -516.17093 0 1374100 -516.17093 -516.17093 8.6270281e-05 -0.0010508486 0.0019488584 -0.00063919896 -516.17093 0 1374200 -516.17093 -516.17093 -6.1534833e-06 1.2493713e-05 -1.0359507e-05 -2.0594655e-05 -516.17093 0 1374229 -516.17093 -516.17093 -1.6084239e-07 -1.8429128e-06 3.3976549e-06 -2.0372693e-06 -516.17093 0 Loop time of 0.687216 on 1 procs for 700 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 = -516.168910861 -516.17092806 -516.17092806 Force two-norm initial, final = 0.822948 5.30326e-09 Force max component initial, final = 0.616106 2.68238e-09 Final line search alpha, max atom move = 1 2.68238e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56962 | 0.56962 | 0.56962 | 0.0 | 82.89 Neigh | 0.038408 | 0.038408 | 0.038408 | 0.0 | 5.59 Comm | 0.021058 | 0.021058 | 0.021058 | 0.0 | 3.06 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.10 Other | | 0.05733 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 1374229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374229 -516.19033 -516.19033 -88.839812 -529.96781 515.26653 -251.81815 -516.19033 0 1374300 -516.19064 -516.19064 1.7452942 2.5959506 0.036822956 2.603109 -516.19064 0 1374400 -516.19064 -516.19064 0.073955441 0.082266886 0.047888757 0.091710681 -516.19064 0 1374500 -516.19064 -516.19064 0.004259791 0.0026687497 0.0016511579 0.0084594653 -516.19064 0 1374544 -516.19064 -516.19064 -0.00049253387 0.00068448818 -0.00065180045 -0.0015102893 -516.19064 0 Loop time of 0.304713 on 1 procs for 315 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.1903306 -516.190638688 -516.190638688 Force two-norm initial, final = 0.620323 1.7816e-06 Force max component initial, final = 0.418506 1.19269e-06 Final line search alpha, max atom move = 1 1.19269e-06 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2618 | 0.2618 | 0.2618 | 0.0 | 85.92 Neigh | 0.0076027 | 0.0076027 | 0.0076027 | 0.0 | 2.50 Comm | 0.0086629 | 0.0086629 | 0.0086629 | 0.0 | 2.84 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.10 Other | | 0.02628 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1374544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374544 -516.17413 -516.17413 77.260647 -540.78383 558.87814 213.68763 -516.17413 0 1374600 -516.17439 -516.17439 -7.5599366 -2.5355518 3.5655272 -23.709785 -516.17439 0 1374700 -516.17439 -516.17439 -0.069737415 -0.057916386 0.10871497 -0.26001083 -516.17439 0 1374800 -516.17439 -516.17439 -0.10996959 0.25000262 -0.39441103 -0.18550037 -516.17439 0 1374900 -516.17439 -516.17439 0.007594501 0.018945889 0.15473586 -0.15089825 -516.17439 0 1375000 -516.17439 -516.17439 5.7743642e-05 5.9030354e-05 6.5914485e-05 4.8286087e-05 -516.17439 0 1375068 -516.17439 -516.17439 1.2170887e-06 6.3907289e-07 8.1898292e-07 2.1932103e-06 -516.17439 0 Loop time of 0.545569 on 1 procs for 524 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 = -516.174133941 -516.174390439 -516.174390439 Force two-norm initial, final = 0.639413 3.55307e-09 Force max component initial, final = 0.441314 1.73181e-09 Final line search alpha, max atom move = 1 1.73181e-09 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47142 | 0.47142 | 0.47142 | 0.0 | 86.41 Neigh | 0.0083735 | 0.0083735 | 0.0083735 | 0.0 | 1.53 Comm | 0.015831 | 0.015831 | 0.015831 | 0.0 | 2.90 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.11 Other | | 0.04926 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 16 Dangerous builds = 8 All done Total wall time: 0:31:23 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 1 32 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.27393 -514.27393 7947.1703 -1003.3476 -1003.3476 25848.206 -514.27393 0 100 -515.54695 -515.54695 -215.78629 106.98157 -313.581 -440.75944 -515.54695 0 200 -515.55835 -515.55835 50.791464 69.861434 80.709204 1.8037532 -515.55835 0 300 -515.56006 -515.56006 -165.68016 -221.35164 -147.19039 -128.49846 -515.56006 0 400 -515.5602 -515.5602 2.2512167 -14.300828 9.8059256 11.248553 -515.5602 0 500 -515.56022 -515.56022 -1.4335946 -1.7054305 -1.9903726 -0.60498052 -515.56022 0 600 -515.5643 -515.5643 -90.290857 -14.027688 -24.891363 -231.95352 -515.5643 0 700 -515.97113 -515.97113 -148.95017 254.7694 -1120.8352 419.2153 -515.97113 0 800 -516.07666 -516.07666 -85.712117 659.61277 -374.75665 -541.99247 -516.07666 0 900 -516.12043 -516.12043 -103.69379 -21.575694 -18.492427 -271.01324 -516.12043 0 1000 -516.13203 -516.13203 -87.358721 -243.42367 -9.5594766 -9.093019 -516.13203 0 1100 -516.14237 -516.14237 56.401129 -49.991788 61.733469 157.4617 -516.14237 0 1200 -516.15593 -516.15593 38.91515 32.969503 57.098776 26.677171 -516.15593 0 1300 -516.15666 -516.15666 -68.97981 -98.80048 -117.60759 9.468634 -516.15666 0 1400 -516.1569 -516.1569 10.361081 23.458955 -22.265547 29.889835 -516.1569 0 1500 -516.15715 -516.15715 7.859209 14.217409 3.6608611 5.6993571 -516.15715 0 1600 -516.15723 -516.15723 5.9251303 -13.324529 14.2894 16.81052 -516.15723 0 1700 -516.15739 -516.15739 -3.7069133 3.2071552 -18.482162 4.1542665 -516.15739 0 1800 -516.15741 -516.15741 -0.33217554 11.641096 -10.170481 -2.4671417 -516.15741 0 1900 -516.15741 -516.15741 -3.6462492 -11.192818 2.544146 -2.2900753 -516.15741 0 2000 -516.15741 -516.15741 3.5470692 3.3857045 5.3222648 1.9332383 -516.15741 0 2100 -516.15741 -516.15741 0.13673145 -0.05758007 0.40957497 0.058199459 -516.15741 0 2200 -516.15742 -516.15742 0.39405765 -0.026458619 0.18948227 1.0191493 -516.15742 0 2300 -516.15742 -516.15742 -0.23511999 0.48170861 -0.4239303 -0.76313828 -516.15742 0 2400 -516.15742 -516.15742 -0.78981348 -0.83891457 -1.1753891 -0.35513677 -516.15742 0 2500 -516.15742 -516.15742 0.14126398 0.30981794 -0.12796092 0.24193493 -516.15742 0 2600 -516.15742 -516.15742 2.0747701e-05 -0.029701285 0.015665302 0.014098226 -516.15742 0 2700 -516.15742 -516.15742 0.00010437267 0.00010607933 -0.00018958226 0.00039662095 -516.15742 0 2800 -516.15742 -516.15742 2.6038605e-05 0.0001103605 -0.00021722527 0.00018498059 -516.15742 0 2858 -516.15742 -516.15742 5.4605012e-06 -7.8514033e-05 -3.9530813e-05 0.00013442635 -516.15742 0 Loop time of 3.89309 on 1 procs for 2858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.273932251 -516.157415778 -516.157415778 Force two-norm initial, final = 22.7611 1.30364e-07 Force max component initial, final = 20.4055 1.06108e-07 Final line search alpha, max atom move = 1 1.06108e-07 Iterations, force evaluations = 2858 5713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8912 | 2.8912 | 2.8912 | 0.0 | 74.26 Neigh | 0.53667 | 0.53667 | 0.53667 | 0.0 | 13.79 Comm | 0.13587 | 0.13587 | 0.13587 | 0.0 | 3.49 Output | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3287 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4299 ave 4299 max 4299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19611 ave 19611 max 19611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19611 Ave neighs/atom = 169.06 Neighbor list builds = 966 Dangerous builds = 566 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2858 -514.39842 -514.39842 7165.4623 3792.1504 -5565.3958 23269.632 -514.39842 0 2900 -515.45371 -515.45371 -1084.4356 -966.6666 -806.92651 -1479.7136 -515.45371 0 3000 -515.50418 -515.50418 -1019.5748 -1822.1409 -414.03677 -822.54665 -515.50418 0 3100 -516.03824 -516.03824 -7.9859483 -899.30413 -458.86305 1334.2093 -516.03824 0 3200 -516.12446 -516.12446 139.44204 -160.95745 676.63013 -97.346557 -516.12446 0 3300 -516.15695 -516.15695 -29.659253 -48.388856 -51.924197 11.335294 -516.15695 0 3400 -516.16835 -516.16835 159.92404 -82.110961 325.45686 236.42622 -516.16835 0 3500 -516.1774 -516.1774 -222.33562 -178.1496 -262.62307 -226.2342 -516.1774 0 3600 -516.18224 -516.18224 39.226677 233.86338 -70.135166 -46.04818 -516.18224 0 3700 -516.18417 -516.18417 21.789499 79.44684 30.499129 -44.577473 -516.18417 0 3800 -516.18735 -516.18735 -16.787611 13.627231 -25.594975 -38.395089 -516.18735 0 3900 -516.18864 -516.18864 21.629902 -7.5847908 50.511576 21.962921 -516.18864 0 4000 -516.19048 -516.19048 -110.74538 -78.284013 -117.55874 -136.39338 -516.19048 0 4100 -516.19056 -516.19056 8.0911054 13.509574 -17.842268 28.60601 -516.19056 0 4200 -516.19061 -516.19061 -0.084213496 2.3503766 1.3376345 -3.9406516 -516.19061 0 4300 -516.19062 -516.19062 -1.8725896 -2.5417449 0.033812069 -3.1098359 -516.19062 0 4400 -516.19063 -516.19063 -2.2353266 -1.755857 -8.2652765 3.3151538 -516.19063 0 4500 -516.19064 -516.19064 -1.2225562 -6.3522046 1.0436148 1.6409211 -516.19064 0 4600 -516.19064 -516.19064 3.043714 3.3815271 5.4761847 0.27343006 -516.19064 0 4700 -516.19064 -516.19064 1.0216419 -1.2531101 2.0675964 2.2504394 -516.19064 0 4800 -516.19064 -516.19064 0.48783429 -0.23216303 0.67152998 1.0241359 -516.19064 0 4900 -516.19064 -516.19064 0.42226145 0.44512499 0.70821494 0.11344443 -516.19064 0 5000 -516.19064 -516.19064 -0.30476711 -0.69499731 0.092902771 -0.3122068 -516.19064 0 5100 -516.19064 -516.19064 1.1716317 1.9012767 0.76793915 0.84567935 -516.19064 0 5200 -516.19064 -516.19064 -1.2880268 -1.5167224 -0.7590832 -1.5882749 -516.19064 0 5300 -516.19064 -516.19064 -0.93629697 -1.632654 -0.87045987 -0.30577699 -516.19064 0 5400 -516.19064 -516.19064 -0.11767474 0.50093705 -0.60452976 -0.24943151 -516.19064 0 5500 -516.19064 -516.19064 -0.040090828 -0.025151188 -0.029387017 -0.06573428 -516.19064 0 5515 -516.19064 -516.19064 -0.037621302 -0.058569606 -0.016163531 -0.03813077 -516.19064 0 Loop time of 3.59685 on 1 procs for 2657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.398422425 -516.190642117 -516.190642117 Force two-norm initial, final = 21.1212 6.45136e-05 Force max component initial, final = 18.3761 4.6147e-05 Final line search alpha, max atom move = 1 4.6147e-05 Iterations, force evaluations = 2657 5310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.753 | 2.753 | 2.753 | 0.0 | 76.54 Neigh | 0.41594 | 0.41594 | 0.41594 | 0.0 | 11.56 Comm | 0.12072 | 0.12072 | 0.12072 | 0.0 | 3.36 Output | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3065 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 758 Dangerous builds = 421 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5515 -516.19016 -516.19016 2.1784346 -89.298194 89.667939 6.1655586 -516.19016 0 5600 -516.19016 -516.19016 -0.0059100888 -0.032637163 -0.021351462 0.036258359 -516.19016 0 5700 -516.19016 -516.19016 0.014226502 0.014167256 0.0078987682 0.020613481 -516.19016 0 5772 -516.19016 -516.19016 7.7373667e-05 0.00097859662 -0.00030252059 -0.00044395503 -516.19016 0 Loop time of 0.302383 on 1 procs for 257 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 = -516.190160777 -516.190164071 -516.190164071 Force two-norm initial, final = 0.10006 8.93044e-07 Force max component initial, final = 0.0708056 7.72777e-07 Final line search alpha, max atom move = 1 7.72777e-07 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26489 | 0.26489 | 0.26489 | 0.0 | 87.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084765 | 0.0084765 | 0.0084765 | 0.0 | 2.80 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.10 Other | | 0.02867 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 5772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5772 -516.18875 -516.18875 6.5463309 -89.015096 90.398065 18.256025 -516.18875 0 5800 -516.18876 -516.18876 1.8375203 5.2818028 0.27095595 -0.040197904 -516.18876 0 5900 -516.18876 -516.18876 0.10973574 0.064814842 0.23845653 0.025935859 -516.18876 0 6000 -516.18876 -516.18876 0.013380634 0.018210736 0.016567606 0.005363558 -516.18876 0 6069 -516.18876 -516.18876 -0.03972019 0.007780279 -0.083302917 -0.043637932 -516.18876 0 Loop time of 0.338903 on 1 procs for 297 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 = -516.188753638 -516.18875785 -516.18875785 Force two-norm initial, final = 0.10133 7.77933e-05 Force max component initial, final = 0.0713822 6.57769e-05 Final line search alpha, max atom move = 1 6.57769e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29642 | 0.29642 | 0.29642 | 0.0 | 87.46 Neigh | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.37 Comm | 0.0094485 | 0.0094485 | 0.0094485 | 0.0 | 2.79 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.10 Other | | 0.03139 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 6069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6069 -516.18646 -516.18646 10.634913 -88.564109 90.817423 29.651424 -516.18646 0 6100 -516.18647 -516.18647 -0.13517764 0.032206727 -0.07506002 -0.36267964 -516.18647 0 6200 -516.18647 -516.18647 -0.1545965 -0.067473389 -0.082910969 -0.31340513 -516.18647 0 6300 -516.18647 -516.18647 -0.0054228895 -0.0094552976 -0.0039854815 -0.0028278893 -516.18647 0 6400 -516.18647 -516.18647 -0.0016431345 -0.0018274937 -0.0088203753 0.0057184655 -516.18647 0 Loop time of 0.395917 on 1 procs for 331 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.186461609 -516.186467501 -516.186467501 Force two-norm initial, final = 0.103175 8.69768e-06 Force max component initial, final = 0.0717136 6.96471e-06 Final line search alpha, max atom move = 1 6.96471e-06 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34561 | 0.34561 | 0.34561 | 0.0 | 87.29 Neigh | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.32 Comm | 0.011068 | 0.011068 | 0.011068 | 0.0 | 2.80 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.10 Other | | 0.03754 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 6400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6400 -516.18333 -516.18333 14.637192 -87.899446 91.219899 40.591122 -516.18333 0 6500 -516.18334 -516.18334 -0.63529699 -0.88725026 -0.30976078 -0.70887992 -516.18334 0 6600 -516.18334 -516.18334 -0.29074921 -0.36963588 -0.2756748 -0.22693694 -516.18334 0 6700 -516.18334 -516.18334 -0.49478392 -0.50296604 -0.32088333 -0.66050239 -516.18334 0 6800 -516.18334 -516.18334 2.0197552e-05 -0.0040595713 0.010035282 -0.0059151185 -516.18334 0 6900 -516.18334 -516.18334 5.0239947e-05 0.00020380599 -1.7844363e-05 -3.5241786e-05 -516.18334 0 7000 -516.18334 -516.18334 2.3170555e-05 3.4596465e-05 8.2029131e-06 2.6712286e-05 -516.18334 0 7100 -516.18334 -516.18334 2.0002527e-06 2.7653352e-06 9.4800171e-08 3.1406225e-06 -516.18334 0 7200 -516.18334 -516.18334 5.4451686e-08 6.3177546e-08 5.2118502e-08 4.8059009e-08 -516.18334 0 7261 -516.18334 -516.18334 4.021574e-09 -2.6635366e-08 1.1467368e-08 2.723272e-08 -516.18334 0 Loop time of 0.99425 on 1 procs for 861 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.183331761 -516.183339973 -516.183339973 Force two-norm initial, final = 0.105601 3.27942e-11 Force max component initial, final = 0.0720318 2.15042e-11 Final line search alpha, max atom move = 1 2.15042e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87094 | 0.87094 | 0.87094 | 0.0 | 87.60 Neigh | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.09 Comm | 0.027437 | 0.027437 | 0.027437 | 0.0 | 2.76 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.10 Other | | 0.09378 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 7261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7261 -516.17941 -516.17941 18.460456 -86.989761 91.403861 50.967268 -516.17941 0 7300 -516.17942 -516.17942 -0.31058476 1.7956135 -0.19309376 -2.534274 -516.17942 0 7400 -516.17942 -516.17942 0.86743105 1.0274464 1.4092628 0.16558391 -516.17942 0 7500 -516.17942 -516.17942 -0.12981887 -0.033791279 -0.15050767 -0.20515768 -516.17942 0 7600 -516.17942 -516.17942 -0.048720593 0.076809209 -0.052565245 -0.17040574 -516.17942 0 7700 -516.17942 -516.17942 0.013024111 0.011906737 0.014535746 0.012629849 -516.17942 0 7729 -516.17942 -516.17942 -1.8412818e-05 0.0015877297 -0.0020126884 0.0003697203 -516.17942 0 Loop time of 0.553297 on 1 procs for 468 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.179413369 -516.179424461 -516.179424461 Force two-norm initial, final = 0.108321 2.09451e-06 Force max component initial, final = 0.0721777 1.58928e-06 Final line search alpha, max atom move = 1 1.58928e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48391 | 0.48391 | 0.48391 | 0.0 | 87.46 Neigh | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.14 Comm | 0.015482 | 0.015482 | 0.015482 | 0.0 | 2.80 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.10 Other | | 0.05246 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 7729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7729 -516.17476 -516.17476 22.007937 -85.875972 91.332894 60.56689 -516.17476 0 7800 -516.17477 -516.17477 -0.22384693 -0.17218909 -0.72473771 0.22538602 -516.17477 0 7900 -516.17477 -516.17477 -0.005753442 -0.053518274 -0.014817427 0.051075375 -516.17477 0 7972 -516.17477 -516.17477 0.00030444148 0.00035534461 0.00030741669 0.00025056313 -516.17477 0 Loop time of 0.289213 on 1 procs for 243 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 = -516.174757774 -516.174772052 -516.174772052 Force two-norm initial, final = 0.111126 7.20061e-07 Force max component initial, final = 0.0721224 2.8062e-07 Final line search alpha, max atom move = 1 2.8062e-07 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25214 | 0.25214 | 0.25214 | 0.0 | 87.18 Neigh | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.43 Comm | 0.0081103 | 0.0081103 | 0.0081103 | 0.0 | 2.80 Output | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.01 Modify | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.10 Other | | 0.02741 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 7972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7972 -516.16942 -516.16942 25.425199 -84.531609 91.141504 69.665702 -516.16942 0 8000 -516.16943 -516.16943 1.5861899 1.5582846 1.6895114 1.5107737 -516.16943 0 8100 -516.16944 -516.16944 0.13529875 0.65335536 -0.014017459 -0.23344164 -516.16944 0 8200 -516.16944 -516.16944 -0.0062129002 -0.0017189473 -0.0086257899 -0.0082939634 -516.16944 0 8300 -516.16944 -516.16944 -2.2180253e-05 -0.00013215496 2.40578e-05 4.1556398e-05 -516.16944 0 8395 -516.16944 -516.16944 -2.7934792e-06 -1.883461e-06 -3.8524455e-06 -2.6445312e-06 -516.16944 0 Loop time of 0.518295 on 1 procs for 423 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.169417338 -516.169435123 -516.169435123 Force two-norm initial, final = 0.114049 3.98517e-09 Force max component initial, final = 0.0719721 3.0421e-09 Final line search alpha, max atom move = 1 3.0421e-09 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45165 | 0.45165 | 0.45165 | 0.0 | 87.14 Neigh | 0.002317 | 0.002317 | 0.002317 | 0.0 | 0.45 Comm | 0.014471 | 0.014471 | 0.014471 | 0.0 | 2.79 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.10 Other | | 0.04928 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 8395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8395 -516.16345 -516.16345 28.696941 -82.968101 90.822215 78.23671 -516.16345 0 8400 -516.16346 -516.16346 -25.491408 -60.612437 50.977232 -66.83902 -516.16346 0 8500 -516.16347 -516.16347 0.094978532 0.39688468 -0.5396014 0.42765232 -516.16347 0 8600 -516.16347 -516.16347 -0.042091832 -0.010421593 -0.060086561 -0.055767343 -516.16347 0 8700 -516.16347 -516.16347 0.00046119288 -0.023425402 -0.004267749 0.02907673 -516.16347 0 8800 -516.16347 -516.16347 2.406952e-06 4.2202962e-07 4.2525193e-06 2.5463072e-06 -516.16347 0 8851 -516.16347 -516.16347 6.0509744e-07 -6.5644375e-06 3.9597604e-06 4.4199694e-06 -516.16347 0 Loop time of 0.555804 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 = -516.16344556 -516.163467077 -516.163467077 Force two-norm initial, final = 0.116993 7.0811e-09 Force max component initial, final = 0.071721 5.18416e-09 Final line search alpha, max atom move = 1 5.18416e-09 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48064 | 0.48064 | 0.48064 | 0.0 | 86.48 Neigh | 0.0060685 | 0.0060685 | 0.0060685 | 0.0 | 1.09 Comm | 0.015599 | 0.015599 | 0.015599 | 0.0 | 2.81 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.10 Other | | 0.05285 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8851 -516.1569 -516.1569 31.611296 -81.235011 90.220223 85.848675 -516.1569 0 8900 -516.15692 -516.15692 1.7620846 4.7562679 -2.018634 2.54862 -516.15692 0 9000 -516.15692 -516.15692 0.12856539 0.32155122 0.49854331 -0.43439835 -516.15692 0 9100 -516.15692 -516.15692 0.14462209 0.13150999 0.33682344 -0.034467164 -516.15692 0 9200 -516.15692 -516.15692 0.095315252 0.19061989 0.1286082 -0.03328234 -516.15692 0 9300 -516.15692 -516.15692 0.00082617512 0.00066735117 0.00049099205 0.0013201821 -516.15692 0 9400 -516.15692 -516.15692 2.8889954e-06 5.1185678e-05 -5.9647078e-05 1.7128386e-05 -516.15692 0 9500 -516.15692 -516.15692 1.776226e-07 -4.7721918e-08 7.2208831e-08 5.0838088e-07 -516.15692 0 9543 -516.15692 -516.15692 -7.3810997e-08 -1.007794e-07 -6.0801015e-08 -5.9852575e-08 -516.15692 0 Loop time of 0.840187 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 = -516.156896583 -516.156921752 -516.156921752 Force two-norm initial, final = 0.119617 1.07067e-10 Force max component initial, final = 0.0712467 7.95903e-11 Final line search alpha, max atom move = 1 7.95903e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72764 | 0.72764 | 0.72764 | 0.0 | 86.60 Neigh | 0.0082829 | 0.0082829 | 0.0082829 | 0.0 | 0.99 Comm | 0.023881 | 0.023881 | 0.023881 | 0.0 | 2.84 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.10 Other | | 0.07937 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9543 -516.14982 -516.14982 34.473289 -79.285564 89.57658 93.128852 -516.14982 0 9600 -516.14985 -516.14985 2.9221361 1.4387899 4.5173848 2.8102337 -516.14985 0 9700 -516.14985 -516.14985 -0.32363057 1.9243984 2.6745492 -5.5698393 -516.14985 0 9800 -516.14985 -516.14985 0.0038086852 -0.004340594 -0.027912306 0.043678955 -516.14985 0 9900 -516.14985 -516.14985 2.0913078e-05 0.00091164922 -0.00074523658 -0.0001036734 -516.14985 0 10000 -516.14985 -516.14985 4.3275976e-08 3.8970221e-08 -7.1023181e-09 9.7960026e-08 -516.14985 0 10099 -516.14985 -516.14985 -1.8423607e-08 -4.1996138e-08 -2.4284583e-09 -1.0846225e-08 -516.14985 0 Loop time of 0.654735 on 1 procs for 556 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.149824381 -516.149853359 -516.149853359 Force two-norm initial, final = 0.122246 3.55611e-11 Force max component initial, final = 0.073545 3.3167e-11 Final line search alpha, max atom move = 1 3.3167e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56849 | 0.56849 | 0.56849 | 0.0 | 86.83 Neigh | 0.006583 | 0.006583 | 0.006583 | 0.0 | 1.01 Comm | 0.01838 | 0.01838 | 0.01838 | 0.0 | 2.81 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.10 Other | | 0.06055 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10099 -516.14228 -516.14228 37.036075 -77.156521 88.701203 99.563544 -516.14228 0 10100 -516.14229 -516.14229 -43.445827 -58.739504 -27.397348 -44.200627 -516.14229 0 10200 -516.14232 -516.14232 -0.055585624 -0.75004535 1.4685871 -0.88529862 -516.14232 0 10300 -516.14232 -516.14232 0.0025389936 0.03969011 0.0045712555 -0.036644385 -516.14232 0 10400 -516.14232 -516.14232 3.3182669e-05 0.00042580629 -0.00023013472 -9.6123564e-05 -516.14232 0 10471 -516.14232 -516.14232 -2.0455649e-05 8.0649213e-05 -6.5845769e-05 -7.6170391e-05 -516.14232 0 Loop time of 0.445678 on 1 procs for 372 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.142283201 -516.142315706 -516.142315706 Force two-norm initial, final = 0.12449 1.03978e-07 Force max component initial, final = 0.0786281 6.36949e-08 Final line search alpha, max atom move = 1 6.36949e-08 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3834 | 0.3834 | 0.3834 | 0.0 | 86.03 Neigh | 0.0076783 | 0.0076783 | 0.0076783 | 0.0 | 1.72 Comm | 0.01263 | 0.01263 | 0.01263 | 0.0 | 2.83 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.09 Other | | 0.04149 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10471 -516.13433 -516.13433 39.520017 -74.830012 87.781279 105.60878 -516.13433 0 10500 -516.13436 -516.13436 8.3307148 11.288674 -1.411696 15.115166 -516.13436 0 10600 -516.13436 -516.13436 -0.57159042 -0.48971387 -0.65560459 -0.5694528 -516.13436 0 10674 -516.13436 -516.13436 -0.0021702191 -0.0039347901 0.0052107748 -0.007786642 -516.13436 0 Loop time of 0.247795 on 1 procs for 203 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 = -516.134326281 -516.134362303 -516.134362303 Force two-norm initial, final = 0.126627 2.39226e-05 Force max component initial, final = 0.0834039 6.14939e-06 Final line search alpha, max atom move = 1 6.14939e-06 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21152 | 0.21152 | 0.21152 | 0.0 | 85.36 Neigh | 0.0053952 | 0.0053952 | 0.0053952 | 0.0 | 2.18 Comm | 0.0072048 | 0.0072048 | 0.0072048 | 0.0 | 2.91 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.02 Modify | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.09 Other | | 0.0234 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10674 -516.12601 -516.12601 41.647296 -72.365373 86.611254 110.69601 -516.12601 0 10700 -516.12604 -516.12604 -2.7687045 2.7685588 -7.8828643 -3.1918079 -516.12604 0 10800 -516.12605 -516.12605 1.1609594 1.316005 0.60659165 1.5602815 -516.12605 0 10900 -516.12605 -516.12605 0.33852882 0.83078091 0.11183598 0.072969567 -516.12605 0 11000 -516.12605 -516.12605 0.094659378 -0.10285842 0.23191007 0.15492648 -516.12605 0 11073 -516.12605 -516.12605 -0.021918164 -0.019828925 -0.02269622 -0.023229347 -516.12605 0 Loop time of 0.481238 on 1 procs for 399 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.126006527 -516.126045729 -516.126045729 Force two-norm initial, final = 0.128225 3.04439e-05 Force max component initial, final = 0.0874234 1.83454e-05 Final line search alpha, max atom move = 1 1.83454e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41583 | 0.41583 | 0.41583 | 0.0 | 86.41 Neigh | 0.0053637 | 0.0053637 | 0.0053637 | 0.0 | 1.11 Comm | 0.013777 | 0.013777 | 0.013777 | 0.0 | 2.86 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.10 Other | | 0.04568 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11073 -516.11738 -516.11738 43.622727 -69.738535 85.325164 115.28155 -516.11738 0 11100 -516.11741 -516.11741 1.5482269 2.1730755 3.9464542 -1.474849 -516.11741 0 11200 -516.11742 -516.11742 -0.36321191 0.39043497 -1.1443479 -0.33572285 -516.11742 0 11300 -516.11742 -516.11742 -0.04998917 0.059940877 -0.11056751 -0.099340877 -516.11742 0 11400 -516.11742 -516.11742 -0.085950371 -0.018015443 -0.02552269 -0.21431298 -516.11742 0 11500 -516.11742 -516.11742 0.00010991055 0.00098470451 -0.0012761226 0.00062114971 -516.11742 0 11580 -516.11742 -516.11742 -3.7156516e-06 -6.2719049e-06 -3.805057e-06 -1.069993e-06 -516.11742 0 Loop time of 0.59766 on 1 procs for 507 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 = -516.117375757 -516.117417776 -516.117417776 Force two-norm initial, final = 0.129561 8.86564e-09 Force max component initial, final = 0.0910471 4.95374e-09 Final line search alpha, max atom move = 1 4.95374e-09 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51786 | 0.51786 | 0.51786 | 0.0 | 86.65 Neigh | 0.0062697 | 0.0062697 | 0.0062697 | 0.0 | 1.05 Comm | 0.016922 | 0.016922 | 0.016922 | 0.0 | 2.83 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.09 Other | | 0.05589 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 11580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11580 -516.10848 -516.10848 45.584118 -66.900539 84.077246 119.57565 -516.10848 0 11600 -516.10852 -516.10852 -3.1883734 -5.5963234 -1.8033532 -2.1654436 -516.10852 0 11700 -516.10853 -516.10853 0.4551287 0.88828297 0.52179703 -0.044693902 -516.10853 0 11800 -516.10853 -516.10853 0.069282155 0.18695546 0.11012266 -0.089231653 -516.10853 0 11900 -516.10853 -516.10853 0.062007034 0.044211918 0.040967957 0.10084123 -516.10853 0 11935 -516.10853 -516.10853 0.061665642 0.061143781 0.058754359 0.065098785 -516.10853 0 Loop time of 0.440246 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.108484169 -516.108528912 -516.108528912 Force two-norm initial, final = 0.130795 8.46832e-05 Force max component initial, final = 0.0944408 5.14144e-05 Final line search alpha, max atom move = 1 5.14144e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3761 | 0.3761 | 0.3761 | 0.0 | 85.43 Neigh | 0.0098965 | 0.0098965 | 0.0098965 | 0.0 | 2.25 Comm | 0.012842 | 0.012842 | 0.012842 | 0.0 | 2.92 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.09 Other | | 0.04092 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11935 -516.09938 -516.09938 47.262198 -63.889202 82.642821 123.03297 -516.09938 0 12000 -516.09943 -516.09943 9.0403815 3.1455642 7.8220333 16.153547 -516.09943 0 12100 -516.09943 -516.09943 1.3384739 0.62294475 1.8726006 1.5198763 -516.09943 0 12200 -516.09943 -516.09943 0.83012523 0.50647064 1.5287744 0.45513064 -516.09943 0 12300 -516.09943 -516.09943 -0.11138517 0.35501256 -0.1375633 -0.55160477 -516.09943 0 12400 -516.09943 -516.09943 -0.00030592015 -0.0093588289 0.0088829207 -0.00044185235 -516.09943 0 12500 -516.09943 -516.09943 7.5037683e-05 -9.8982451e-05 -0.00016010182 0.00048419732 -516.09943 0 12501 -516.09943 -516.09943 2.4184175e-05 0.0014761221 6.4317139e-05 -0.0014678867 -516.09943 0 Loop time of 0.67854 on 1 procs for 566 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.09938118 -516.099428175 -516.099428175 Force two-norm initial, final = 0.131485 1.79738e-06 Force max component initial, final = 0.0971739 1.16594e-06 Final line search alpha, max atom move = 1 1.16594e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58523 | 0.58523 | 0.58523 | 0.0 | 86.25 Neigh | 0.0095301 | 0.0095301 | 0.0095301 | 0.0 | 1.40 Comm | 0.019465 | 0.019465 | 0.019465 | 0.0 | 2.87 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.03 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.09 Other | | 0.06348 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12501 -516.09011 -516.09011 48.663686 -60.855326 81.006757 125.83963 -516.09011 0 12600 -516.09016 -516.09016 0.3647377 1.6202698 0.24378532 -0.76984203 -516.09016 0 12665 -516.09016 -516.09016 0.019659715 -0.0025917846 -0.0059752624 0.067546191 -516.09016 0 Loop time of 0.198567 on 1 procs for 164 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 = -516.090114407 -516.090163195 -516.090163195 Force two-norm initial, final = 0.131778 0.000104149 Force max component initial, final = 0.0993934 5.33502e-05 Final line search alpha, max atom move = 1 5.33502e-05 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16741 | 0.16741 | 0.16741 | 0.0 | 84.31 Neigh | 0.0068719 | 0.0068719 | 0.0068719 | 0.0 | 3.46 Comm | 0.0059872 | 0.0059872 | 0.0059872 | 0.0 | 3.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.09 Other | | 0.01809 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12665 -516.08073 -516.08073 50.077528 -57.610198 79.407051 128.43573 -516.08073 0 12700 -516.08078 -516.08078 0.34767203 -1.2673273 0.21851395 2.0918294 -516.08078 0 12800 -516.08078 -516.08078 0.014720708 -0.0066329142 0.065767414 -0.014972376 -516.08078 0 12900 -516.08078 -516.08078 -0.017775128 -0.063046829 -0.0043379197 0.014059364 -516.08078 0 12960 -516.08078 -516.08078 -0.085010065 -0.13623974 -0.097411242 -0.021379213 -516.08078 0 Loop time of 0.349397 on 1 procs for 295 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 = -516.080729668 -516.080779995 -516.080779995 Force two-norm initial, final = 0.131963 0.000137375 Force max component initial, final = 0.101447 0.000107617 Final line search alpha, max atom move = 1 0.000107617 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3021 | 0.3021 | 0.3021 | 0.0 | 86.46 Neigh | 0.0045071 | 0.0045071 | 0.0045071 | 0.0 | 1.29 Comm | 0.0099533 | 0.0099533 | 0.0099533 | 0.0 | 2.85 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.11 Other | | 0.03239 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12960 -516.07127 -516.07127 51.173024 -54.376187 77.611465 130.28379 -516.07127 0 13000 -516.07132 -516.07132 5.9576085 12.399255 10.705838 -5.2322678 -516.07132 0 13100 -516.07132 -516.07132 -1.9417659 0.71778773 -4.0355488 -2.5075367 -516.07132 0 13200 -516.07132 -516.07132 0.15647503 0.084816959 1.2331952 -0.84858708 -516.07132 0 13300 -516.07132 -516.07132 0.47495966 0.22908843 0.388324 0.80746654 -516.07132 0 13400 -516.07132 -516.07132 0.017241442 0.090488524 0.0066350708 -0.045399269 -516.07132 0 13485 -516.07132 -516.07132 4.1752537e-05 0.00011308489 0.00026051933 -0.0002483466 -516.07132 0 Loop time of 0.63131 on 1 procs for 525 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 = -516.071271272 -516.071322801 -516.071322801 Force two-norm initial, final = 0.131686 3.39163e-07 Force max component initial, final = 0.102909 2.05783e-07 Final line search alpha, max atom move = 1 2.05783e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54305 | 0.54305 | 0.54305 | 0.0 | 86.02 Neigh | 0.0099235 | 0.0099235 | 0.0099235 | 0.0 | 1.57 Comm | 0.018254 | 0.018254 | 0.018254 | 0.0 | 2.89 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.10 Other | | 0.05933 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 13485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13485 -516.06178 -516.06178 52.236957 -50.754461 75.872916 131.59242 -516.06178 0 13500 -516.06183 -516.06183 -6.5606147 -0.84721135 5.0080366 -23.84267 -516.06183 0 13600 -516.06183 -516.06183 0.13021247 0.12614692 0.16380765 0.10068283 -516.06183 0 13700 -516.06183 -516.06183 -0.026926204 -0.012104827 -0.025049368 -0.043624415 -516.06183 0 13701 -516.06183 -516.06183 0.010578988 0.013701401 0.017120052 0.00091551182 -516.06183 0 Loop time of 0.259842 on 1 procs for 216 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 = -516.061781817 -516.061834144 -516.061834144 Force two-norm initial, final = 0.131025 2.6401e-05 Force max component initial, final = 0.103946 1.35235e-05 Final line search alpha, max atom move = 1 1.35235e-05 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22221 | 0.22221 | 0.22221 | 0.0 | 85.52 Neigh | 0.0055273 | 0.0055273 | 0.0055273 | 0.0 | 2.13 Comm | 0.0075858 | 0.0075858 | 0.0075858 | 0.0 | 2.92 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.09 Other | | 0.0242 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13701 -516.0523 -516.0523 53.107224 -47.128845 74.002719 132.4478 -516.0523 0 13800 -516.05235 -516.05235 2.0424549 -8.0292796 3.1307753 11.025869 -516.05235 0 13900 -516.05235 -516.05235 -0.076900039 -0.14630876 -0.011008302 -0.073383057 -516.05235 0 14000 -516.05235 -516.05235 0.00038738247 0.0092152993 -0.0057756604 -0.0022774914 -516.05235 0 14100 -516.05235 -516.05235 -7.5186325e-05 0.00029450695 8.0049669e-05 -0.00060011559 -516.05235 0 14106 -516.05235 -516.05235 1.6359989e-05 6.7832507e-06 1.1762423e-05 3.0534293e-05 -516.05235 0 Loop time of 0.489645 on 1 procs for 405 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.052302082 -516.052354745 -516.052354745 Force two-norm initial, final = 0.130079 5.82866e-08 Force max component initial, final = 0.104625 2.41198e-08 Final line search alpha, max atom move = 1 2.41198e-08 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41457 | 0.41457 | 0.41457 | 0.0 | 84.67 Neigh | 0.01463 | 0.01463 | 0.01463 | 0.0 | 2.99 Comm | 0.014495 | 0.014495 | 0.014495 | 0.0 | 2.96 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.09 Other | | 0.04543 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 14106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14106 -516.04287 -516.04287 53.831926 -43.413354 72.040804 132.86833 -516.04287 0 14200 -516.04292 -516.04292 0.60726534 0.50136649 1.3968973 -0.076467808 -516.04292 0 14300 -516.04292 -516.04292 -0.37935814 -0.25011918 -0.46594 -0.42201524 -516.04292 0 14400 -516.04292 -516.04292 -0.0032204471 -0.017028566 0.17453245 -0.16716522 -516.04292 0 14500 -516.04292 -516.04292 0.0019109908 0.0049337684 -0.00066942574 0.0014686297 -516.04292 0 14600 -516.04292 -516.04292 0.00013842076 0.00011210328 0.00017599666 0.00012716235 -516.04292 0 14700 -516.04292 -516.04292 5.4025587e-07 8.8876678e-07 1.6862085e-07 5.6337998e-07 -516.04292 0 14800 -516.04292 -516.04292 -4.3496709e-08 -4.9265678e-08 -1.1115713e-07 2.993268e-08 -516.04292 0 14806 -516.04292 -516.04292 -3.4240794e-09 -1.0069412e-08 -7.9024102e-09 7.6995837e-09 -516.04292 0 Loop time of 0.821539 on 1 procs for 700 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.042870886 -516.04292356 -516.04292356 Force two-norm initial, final = 0.128849 1.53071e-11 Force max component initial, final = 0.10496 7.95485e-12 Final line search alpha, max atom move = 1 7.95485e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70866 | 0.70866 | 0.70866 | 0.0 | 86.26 Neigh | 0.01049 | 0.01049 | 0.01049 | 0.0 | 1.28 Comm | 0.023787 | 0.023787 | 0.023787 | 0.0 | 2.90 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.09 Other | | 0.07768 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14806 -516.03353 -516.03353 54.491996 -39.567968 70.080106 132.96385 -516.03353 0 14900 -516.03358 -516.03358 0.60300871 0.53484112 0.97908361 0.2951014 -516.03358 0 15000 -516.03358 -516.03358 0.013545575 0.040823618 0.020138191 -0.020325082 -516.03358 0 15034 -516.03358 -516.03358 0.03422052 0.036104555 0.037337721 0.029219284 -516.03358 0 Loop time of 0.288889 on 1 procs for 228 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 = -516.033525328 -516.033577761 -516.033577761 Force two-norm initial, final = 0.127433 4.74544e-05 Force max component initial, final = 0.105039 2.94967e-05 Final line search alpha, max atom move = 1 2.94967e-05 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23978 | 0.23978 | 0.23978 | 0.0 | 83.00 Neigh | 0.013564 | 0.013564 | 0.013564 | 0.0 | 4.70 Comm | 0.0087609 | 0.0087609 | 0.0087609 | 0.0 | 3.03 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.09 Other | | 0.02649 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15034 -516.0243 -516.0243 55.083754 -35.577478 68.117923 132.71082 -516.0243 0 15100 -516.02435 -516.02435 0.59818508 -5.0995616 6.8373113 0.056805565 -516.02435 0 15200 -516.02435 -516.02435 -0.54205944 -0.64702335 -0.62963727 -0.34951769 -516.02435 0 15300 -516.02435 -516.02435 -0.10614753 -0.00015264399 -0.15687299 -0.16141695 -516.02435 0 15400 -516.02435 -516.02435 0.14244532 1.1929379 -0.8850346 0.11943261 -516.02435 0 15500 -516.02435 -516.02435 -0.0017278998 -0.00079521039 -0.0035154012 -0.00087308787 -516.02435 0 15550 -516.02435 -516.02435 -4.4759249e-06 -3.0864492e-05 -4.6863272e-06 2.2123044e-05 -516.02435 0 Loop time of 0.630263 on 1 procs for 516 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.024300794 -516.024352691 -516.024352691 Force two-norm initial, final = 0.125811 1.33028e-07 Force max component initial, final = 0.104843 2.54938e-08 Final line search alpha, max atom move = 1 2.54938e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54024 | 0.54024 | 0.54024 | 0.0 | 85.72 Neigh | 0.011065 | 0.011065 | 0.011065 | 0.0 | 1.76 Comm | 0.01829 | 0.01829 | 0.01829 | 0.0 | 2.90 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.10 Other | | 0.05993 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15550 -516.01523 -516.01523 55.498481 -31.542111 66.035431 132.00212 -516.01523 0 15600 -516.01528 -516.01528 0.89735724 15.641512 -2.7530238 -10.196416 -516.01528 0 15700 -516.01528 -516.01528 0.013641902 1.0704362 0.053958281 -1.0834688 -516.01528 0 15800 -516.01528 -516.01528 0.00088098269 -0.003080265 0.0028314698 0.0028917432 -516.01528 0 15826 -516.01528 -516.01528 0.0040526953 -0.0062785853 0.010774049 0.0076626216 -516.01528 0 Loop time of 0.344207 on 1 procs for 276 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.015230881 -516.015281944 -516.015281944 Force two-norm initial, final = 0.123888 1.16443e-05 Force max component initial, final = 0.104286 8.51205e-06 Final line search alpha, max atom move = 1 8.51205e-06 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29059 | 0.29059 | 0.29059 | 0.0 | 84.42 Neigh | 0.010845 | 0.010845 | 0.010845 | 0.0 | 3.15 Comm | 0.010396 | 0.010396 | 0.010396 | 0.0 | 3.02 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.02 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.09 Other | | 0.03199 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 15826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15826 -516.00635 -516.00635 55.836514 -27.385974 63.948124 130.94739 -516.00635 0 15900 -516.0064 -516.0064 -7.9963657 -6.1549114 -9.3030465 -8.5311391 -516.0064 0 16000 -516.0064 -516.0064 0.3040405 0.96330111 0.45046506 -0.50164467 -516.0064 0 16045 -516.0064 -516.0064 -0.046004139 0.035052329 -0.14864681 -0.024417935 -516.0064 0 Loop time of 0.276038 on 1 procs for 219 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.006347488 -516.006397474 -516.006397474 Force two-norm initial, final = 0.121764 0.000133714 Force max component initial, final = 0.103456 0.000117443 Final line search alpha, max atom move = 1 0.000117443 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22918 | 0.22918 | 0.22918 | 0.0 | 83.03 Neigh | 0.012947 | 0.012947 | 0.012947 | 0.0 | 4.69 Comm | 0.0085063 | 0.0085063 | 0.0085063 | 0.0 | 3.08 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.08 Other | | 0.02512 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16045 -515.99768 -515.99768 56.04551 -23.063701 61.672736 129.5275 -515.99768 0 16100 -515.99773 -515.99773 -0.29974443 -0.60432358 -0.27541731 -0.019492403 -515.99773 0 16200 -515.99773 -515.99773 -0.093763695 -0.96990517 -0.096177294 0.78479138 -515.99773 0 16300 -515.99773 -515.99773 0.022926341 0.029015427 0.020810935 0.018952661 -515.99773 0 16400 -515.99773 -515.99773 0.007591857 0.0067175112 0.0078354137 0.0082226462 -515.99773 0 16500 -515.99773 -515.99773 1.2860876e-05 1.4403205e-05 1.3260614e-05 1.0918808e-05 -515.99773 0 16600 -515.99773 -515.99773 -4.3725798e-09 -1.9879433e-08 9.7799998e-09 -3.0183061e-09 -515.99773 0 16607 -515.99773 -515.99773 2.412353e-09 3.3463198e-09 1.415017e-09 2.4757222e-09 -515.99773 0 Loop time of 0.674626 on 1 procs for 562 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.997680811 -515.99772947 -515.99772947 Force two-norm initial, final = 0.119371 5.74566e-12 Force max component initial, final = 0.102338 2.644e-12 Final line search alpha, max atom move = 1 2.644e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57833 | 0.57833 | 0.57833 | 0.0 | 85.73 Neigh | 0.01246 | 0.01246 | 0.01246 | 0.0 | 1.85 Comm | 0.019457 | 0.019457 | 0.019457 | 0.0 | 2.88 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.10 Other | | 0.0636 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16607 -515.98926 -515.98926 56.266193 -18.712745 59.673265 127.83806 -515.98926 0 16700 -515.98931 -515.98931 6.1189539 2.4626901 9.6943359 6.1998356 -515.98931 0 16800 -515.98931 -515.98931 -0.17685772 0.023550943 -0.79225192 0.23812781 -515.98931 0 16900 -515.98931 -515.98931 -0.045590142 -0.034336212 0.049347996 -0.15178221 -515.98931 0 17000 -515.98931 -515.98931 -0.02299758 0.0018770761 -0.0021292779 -0.068740537 -515.98931 0 17004 -515.98931 -515.98931 -0.020530871 -0.023229976 -0.013958349 -0.024404286 -515.98931 0 Loop time of 0.469739 on 1 procs for 397 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 = -515.989259486 -515.989306536 -515.989306536 Force two-norm initial, final = 0.116943 2.94971e-05 Force max component initial, final = 0.101006 1.9282e-05 Final line search alpha, max atom move = 1 1.9282e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40115 | 0.40115 | 0.40115 | 0.0 | 85.40 Neigh | 0.011657 | 0.011657 | 0.011657 | 0.0 | 2.48 Comm | 0.013674 | 0.013674 | 0.013674 | 0.0 | 2.91 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.09 Other | | 0.04272 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 17004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17004 -515.98111 -515.98111 56.342576 -14.253071 57.484126 125.79667 -515.98111 0 17100 -515.98116 -515.98116 0.054487959 -0.30980766 -0.35193069 0.82520223 -515.98116 0 17200 -515.98116 -515.98116 -0.14616306 -0.19739206 -0.12671544 -0.11438169 -515.98116 0 17238 -515.98116 -515.98116 -0.0077490194 -0.0043182881 -0.011385461 -0.0075433093 -515.98116 0 Loop time of 0.297579 on 1 procs for 234 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 = -515.981110451 -515.981155768 -515.981155768 Force two-norm initial, final = 0.114277 1.28455e-05 Force max component initial, final = 0.0993968 8.99635e-06 Final line search alpha, max atom move = 1 8.99635e-06 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25318 | 0.25318 | 0.25318 | 0.0 | 85.08 Neigh | 0.007122 | 0.007122 | 0.007122 | 0.0 | 2.39 Comm | 0.0086627 | 0.0086627 | 0.0086627 | 0.0 | 2.91 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.10 Other | | 0.02827 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17238 -515.97326 -515.97326 56.396687 -9.6397973 55.298553 123.53131 -515.97326 0 17300 -515.9733 -515.9733 -0.53685213 1.0129494 -1.8551573 -0.76834844 -515.9733 0 17400 -515.9733 -515.9733 -0.01085987 0.007220201 0.0071062285 -0.04690604 -515.9733 0 17500 -515.9733 -515.9733 -0.0093177776 -0.033555945 -0.0088065801 0.014409193 -515.9733 0 17591 -515.9733 -515.9733 -1.0891506e-05 0.00051725977 -0.0024932312 0.0019432969 -515.9733 0 Loop time of 0.429805 on 1 procs for 353 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.973259379 -515.973302785 -515.973302785 Force two-norm initial, final = 0.111529 2.5501e-06 Force max component initial, final = 0.0976101 1.97012e-06 Final line search alpha, max atom move = 1 1.97012e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36997 | 0.36997 | 0.36997 | 0.0 | 86.08 Neigh | 0.0068514 | 0.0068514 | 0.0068514 | 0.0 | 1.59 Comm | 0.012343 | 0.012343 | 0.012343 | 0.0 | 2.87 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.02 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.09 Other | | 0.04019 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 17591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17591 -515.96573 -515.96573 56.393928 -4.9366156 53.106253 121.01215 -515.96573 0 17600 -515.96576 -515.96576 -16.275134 -19.843432 -33.545886 4.5639162 -515.96576 0 17700 -515.96577 -515.96577 -0.23841503 -1.1758273 0.95932968 -0.49874744 -515.96577 0 17774 -515.96577 -515.96577 -0.020155904 0.012028881 -0.035157117 -0.037339476 -515.96577 0 Loop time of 0.204072 on 1 procs for 183 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.965730429 -515.965771828 -515.965771828 Force two-norm initial, final = 0.108697 7.25336e-05 Force max component initial, final = 0.0956228 2.95053e-05 Final line search alpha, max atom move = 1 2.95053e-05 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17507 | 0.17507 | 0.17507 | 0.0 | 85.79 Neigh | 0.0048385 | 0.0048385 | 0.0048385 | 0.0 | 2.37 Comm | 0.0057752 | 0.0057752 | 0.0057752 | 0.0 | 2.83 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.02 Modify | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.10 Other | | 0.01814 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17774 -515.95855 -515.95855 56.325672 -0.11462859 50.864083 118.22756 -515.95855 0 17800 -515.95858 -515.95858 -1.1192137 -1.5869488 -9.0339716 7.2632794 -515.95858 0 17900 -515.95859 -515.95859 -0.030475007 -0.01437852 0.085045515 -0.16209202 -515.95859 0 18000 -515.95859 -515.95859 -0.00012366763 0.0014407325 0.00083086194 -0.0026425974 -515.95859 0 18100 -515.95859 -515.95859 -3.2532774e-05 -0.00013308342 -1.5636386e-05 5.1121481e-05 -515.95859 0 18200 -515.95859 -515.95859 -7.1811933e-08 -4.7967036e-08 4.8622593e-09 -1.7233102e-07 -515.95859 0 18299 -515.95859 -515.95859 3.6404543e-08 8.7352857e-09 2.3989686e-08 7.6488656e-08 -515.95859 0 Loop time of 0.624797 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 = -515.958546365 -515.958585825 -515.958585825 Force two-norm initial, final = 0.105778 6.42049e-11 Force max component initial, final = 0.0934256 6.04427e-11 Final line search alpha, max atom move = 1 6.04427e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53962 | 0.53962 | 0.53962 | 0.0 | 86.37 Neigh | 0.0078931 | 0.0078931 | 0.0078931 | 0.0 | 1.26 Comm | 0.017623 | 0.017623 | 0.017623 | 0.0 | 2.82 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.09 Other | | 0.05898 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 18299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18299 -515.95173 -515.95173 56.264623 4.7959322 48.687954 115.30998 -515.95173 0 18300 -515.95173 -515.95173 -24.046125 -43.744885 -24.484474 -3.9090173 -515.95173 0 18400 -515.95177 -515.95177 2.1762435 3.7238954 0.48610937 2.3187257 -515.95177 0 18500 -515.95177 -515.95177 -0.021599116 0.095039752 -0.085734832 -0.074102269 -515.95177 0 18600 -515.95177 -515.95177 -0.0045675231 0.02998953 -0.036615285 -0.0070768147 -515.95177 0 18696 -515.95177 -515.95177 -0.019456879 -0.022262338 -0.015877196 -0.020231102 -515.95177 0 Loop time of 0.485242 on 1 procs for 397 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.951729326 -515.951766435 -515.951766435 Force two-norm initial, final = 0.102909 2.90315e-05 Force max component initial, final = 0.0911232 1.75933e-05 Final line search alpha, max atom move = 1 1.75933e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42036 | 0.42036 | 0.42036 | 0.0 | 86.63 Neigh | 0.0048597 | 0.0048597 | 0.0048597 | 0.0 | 1.00 Comm | 0.013674 | 0.013674 | 0.013674 | 0.0 | 2.82 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.09 Other | | 0.04579 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 18696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18696 -515.9453 -515.9453 56.133835 9.8047002 46.455542 112.14126 -515.9453 0 18700 -515.94531 -515.94531 -62.34221 -110.96507 -147.10621 71.044654 -515.94531 0 18800 -515.94533 -515.94533 -4.0601931 -3.5013653 -6.4330315 -2.2461825 -515.94533 0 18900 -515.94533 -515.94533 -0.26372327 -1.1244404 -0.26005391 0.59332447 -515.94533 0 19000 -515.94533 -515.94533 -0.0068956367 -0.030703598 -0.050673671 0.060690359 -515.94533 0 19100 -515.94533 -515.94533 -0.0012284774 0.0067822085 -0.010278267 -0.00018937343 -515.94533 0 19200 -515.94533 -515.94533 2.4102777e-07 2.6239194e-06 -8.6027731e-07 -1.0405588e-06 -515.94533 0 Loop time of 0.591091 on 1 procs for 504 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.945299263 -515.945334165 -515.945334165 Force two-norm initial, final = 0.100003 2.221e-08 Force max component initial, final = 0.0886221 4.83949e-09 Final line search alpha, max atom move = 1 4.83949e-09 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51227 | 0.51227 | 0.51227 | 0.0 | 86.67 Neigh | 0.0062065 | 0.0062065 | 0.0062065 | 0.0 | 1.05 Comm | 0.016733 | 0.016733 | 0.016733 | 0.0 | 2.83 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.09 Other | | 0.05523 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19200 -515.93928 -515.93928 56.017449 14.969592 44.246517 108.83624 -515.93928 0 19300 -515.93931 -515.93931 0.33944578 -0.72824281 0.50036955 1.2462106 -515.93931 0 19400 -515.93931 -515.93931 -0.016532957 -0.036076564 -0.050778007 0.037255699 -515.93931 0 19440 -515.93931 -515.93931 0.15455611 0.17580417 0.11897725 0.16888691 -515.93931 0 Loop time of 0.289457 on 1 procs for 240 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.939275787 -515.939308446 -515.939308446 Force two-norm initial, final = 0.0971906 0.000216583 Force max component initial, final = 0.0860132 0.000138942 Final line search alpha, max atom move = 1 0.000138942 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24889 | 0.24889 | 0.24889 | 0.0 | 85.99 Neigh | 0.0049427 | 0.0049427 | 0.0049427 | 0.0 | 1.71 Comm | 0.0083179 | 0.0083179 | 0.0083179 | 0.0 | 2.87 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.11 Other | | 0.02694 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19440 -515.93368 -515.93368 56.049504 20.429812 42.169653 105.54905 -515.93368 0 19500 -515.93371 -515.93371 -0.54198578 -0.4783453 -0.53622397 -0.61138806 -515.93371 0 19600 -515.93371 -515.93371 0.14584629 -0.074746158 -0.16112341 0.67340844 -515.93371 0 19700 -515.93371 -515.93371 0.29562423 0.39972392 0.3782097 0.10893906 -515.93371 0 19800 -515.93371 -515.93371 -0.066864991 -0.075140153 -0.063247225 -0.062207593 -515.93371 0 19831 -515.93371 -515.93371 0.009243009 -0.001586643 0.0074552303 0.02186044 -515.93371 0 Loop time of 0.454132 on 1 procs for 391 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 = -515.933677269 -515.933707593 -515.933707593 Force two-norm initial, final = 0.0946662 3.12699e-05 Force max component initial, final = 0.0834181 1.72769e-05 Final line search alpha, max atom move = 1 1.72769e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39495 | 0.39495 | 0.39495 | 0.0 | 86.97 Neigh | 0.0035825 | 0.0035825 | 0.0035825 | 0.0 | 0.79 Comm | 0.012765 | 0.012765 | 0.012765 | 0.0 | 2.81 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.09 Other | | 0.04233 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 19831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19831 -515.92852 -515.92852 55.778501 25.656386 39.865267 101.81385 -515.92852 0 19900 -515.92855 -515.92855 0.90969751 3.6450653 -2.4844521 1.5684793 -515.92855 0 20000 -515.92855 -515.92855 0.48180209 0.84385147 0.59690885 0.0046459402 -515.92855 0 20100 -515.92855 -515.92855 0.28199877 0.71874959 0.028964176 0.098282527 -515.92855 0 20200 -515.92855 -515.92855 0.030456696 0.25144545 0.05402566 -0.21410102 -515.92855 0 20246 -515.92855 -515.92855 0.0020142943 0.0020606379 0.0013670786 0.0026151664 -515.92855 0 Loop time of 0.500739 on 1 procs for 415 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.928520875 -515.928548982 -515.928548982 Force two-norm initial, final = 0.0919632 7.32403e-06 Force max component initial, final = 0.0804688 2.06692e-06 Final line search alpha, max atom move = 1 2.06692e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43249 | 0.43249 | 0.43249 | 0.0 | 86.37 Neigh | 0.006223 | 0.006223 | 0.006223 | 0.0 | 1.24 Comm | 0.014262 | 0.014262 | 0.014262 | 0.0 | 2.85 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.09 Other | | 0.04721 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 20246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20246 -515.92377 -515.92377 34.144506 -16.67943 33.305738 85.80721 -515.92377 0 20300 -515.92379 -515.92379 -0.75997243 3.4513646 3.1789554 -8.9102372 -515.92379 0 20400 -515.92379 -515.92379 -0.026274209 0.41866516 -0.49860997 0.0011221803 -515.92379 0 20500 -515.92379 -515.92379 0.5120546 0.3867039 0.27619712 0.87326277 -515.92379 0 20600 -515.92379 -515.92379 -0.17298549 -0.15800894 -0.17754281 -0.18340473 -515.92379 0 20700 -515.92379 -515.92379 -0.044799766 -0.11018304 0.040399141 -0.064615403 -515.92379 0 20800 -515.92379 -515.92379 0.0016321597 -0.0024111551 0.0025810964 0.0047265378 -515.92379 0 20900 -515.92379 -515.92379 4.7587027e-05 0.0010899004 -3.5483075e-06 -0.000943591 -515.92379 0 21000 -515.92379 -515.92379 -0.00024507977 -0.00024970997 -0.00024217919 -0.00024335015 -515.92379 0 21100 -515.92379 -515.92379 1.1440516e-08 -8.932078e-09 4.0967711e-09 3.9156855e-08 -515.92379 0 21164 -515.92379 -515.92379 9.1720487e-09 1.1031171e-08 7.6744567e-09 8.8105183e-09 -515.92379 0 Loop time of 1.08787 on 1 procs for 918 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.92377392 -515.923793074 -515.923793074 Force two-norm initial, final = 0.0765049 1.52875e-11 Force max component initial, final = 0.0678202 8.71906e-12 Final line search alpha, max atom move = 1 8.71906e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94625 | 0.94625 | 0.94625 | 0.0 | 86.98 Neigh | 0.0068448 | 0.0068448 | 0.0068448 | 0.0 | 0.63 Comm | 0.030869 | 0.030869 | 0.030869 | 0.0 | 2.84 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.10 Other | | 0.1026 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 21164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21164 -515.91931 -515.91931 25.923345 -29.289662 29.53569 77.524005 -515.91931 0 21200 -515.91932 -515.91932 5.6002478 3.4665028 6.5920232 6.7422173 -515.91932 0 21300 -515.91932 -515.91932 -0.092277922 -0.11721585 -0.069829454 -0.089788467 -515.91932 0 21353 -515.91932 -515.91932 -0.013722261 -0.017346182 0.050405067 -0.07422567 -515.91932 0 Loop time of 0.228708 on 1 procs for 189 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 = -515.919307579 -515.919322914 -515.919322914 Force two-norm initial, final = 0.071671 8.21208e-05 Force max component initial, final = 0.0612746 5.86671e-05 Final line search alpha, max atom move = 1 5.86671e-05 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19401 | 0.19401 | 0.19401 | 0.0 | 84.83 Neigh | 0.0064914 | 0.0064914 | 0.0064914 | 0.0 | 2.84 Comm | 0.0067096 | 0.0067096 | 0.0067096 | 0.0 | 2.93 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.02 Modify | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.10 Other | | 0.02122 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 21353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21353 -515.91513 -515.91513 24.5437 -26.623019 27.231386 73.022733 -515.91513 0 21400 -515.91514 -515.91514 0.58257599 0.036690764 1.3354668 0.37557044 -515.91514 0 21500 -515.91514 -515.91514 0.50703422 0.68336337 0.67176136 0.16597794 -515.91514 0 21600 -515.91514 -515.91514 0.35864722 -0.066139724 -0.13267396 1.2747553 -515.91514 0 21700 -515.91514 -515.91514 0.098306454 0.3502706 0.19081154 -0.24616278 -515.91514 0 21800 -515.91514 -515.91514 -0.008631395 -0.011049369 -0.0015091626 -0.013335653 -515.91514 0 21892 -515.91514 -515.91514 -8.5627489e-05 -0.00013310391 -0.00025283215 0.00012905358 -515.91514 0 Loop time of 0.640515 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.915128746 -515.915142111 -515.915142111 Force two-norm initial, final = 0.0670537 5.61109e-07 Force max component initial, final = 0.0577178 1.99843e-07 Final line search alpha, max atom move = 1 1.99843e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5548 | 0.5548 | 0.5548 | 0.0 | 86.62 Neigh | 0.0071964 | 0.0071964 | 0.0071964 | 0.0 | 1.12 Comm | 0.018131 | 0.018131 | 0.018131 | 0.0 | 2.83 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.09 Other | | 0.0597 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 12 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 : 21892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21892 -515.91125 -515.91125 23.152517 -23.928183 24.823897 68.561837 -515.91125 0 21900 -515.91125 -515.91125 30.989176 52.662679 9.1012088 31.20364 -515.91125 0 22000 -515.91126 -515.91126 -0.85683553 -0.89352753 -0.78067884 -0.89630021 -515.91126 0 22100 -515.91126 -515.91126 -0.0039689574 -0.017228958 -0.0046445445 0.0099666305 -515.91126 0 22200 -515.91126 -515.91126 0.002586006 0.0024275321 0.0024349211 0.0028955648 -515.91126 0 22300 -515.91126 -515.91126 8.9497905e-06 8.4664084e-06 8.640886e-06 9.7420771e-06 -515.91126 0 22363 -515.91126 -515.91126 9.1451238e-09 -3.3708045e-08 1.7132307e-08 4.401111e-08 -515.91126 0 Loop time of 0.559668 on 1 procs for 471 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 = -515.911246975 -515.911258447 -515.911258447 Force two-norm initial, final = 0.0624309 5.05367e-11 Force max component initial, final = 0.0541926 3.4787e-11 Final line search alpha, max atom move = 1 3.4787e-11 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4867 | 0.4867 | 0.4867 | 0.0 | 86.96 Neigh | 0.0041471 | 0.0041471 | 0.0041471 | 0.0 | 0.74 Comm | 0.015798 | 0.015798 | 0.015798 | 0.0 | 2.82 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.09 Other | | 0.05238 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 22363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22363 -515.90767 -515.90767 21.707128 -21.261718 22.458656 63.924445 -515.90767 0 22400 -515.90768 -515.90768 -1.2558381 -4.0720385 1.9311651 -1.6266409 -515.90768 0 22500 -515.90768 -515.90768 0.10921878 0.10468314 0.10514117 0.11783204 -515.90768 0 22588 -515.90768 -515.90768 0.0044058029 7.6812281e-05 0.01186857 0.0012720267 -515.90768 0 Loop time of 0.265463 on 1 procs for 225 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 = -515.907669096 -515.907678808 -515.907678808 Force two-norm initial, final = 0.0577164 1.03979e-05 Force max component initial, final = 0.0505279 9.38139e-06 Final line search alpha, max atom move = 1 9.38139e-06 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22938 | 0.22938 | 0.22938 | 0.0 | 86.41 Neigh | 0.0031831 | 0.0031831 | 0.0031831 | 0.0 | 1.20 Comm | 0.0075705 | 0.0075705 | 0.0075705 | 0.0 | 2.85 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.13 Other | | 0.02493 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22588 -515.9044 -515.9044 20.242179 -18.595261 20.107183 59.214614 -515.9044 0 22600 -515.90441 -515.90441 -2.4491995 -9.3963261 -1.7772537 3.8259814 -515.90441 0 22700 -515.90441 -515.90441 0.10821283 0.19807687 0.13425176 -0.0076901298 -515.90441 0 22800 -515.90441 -515.90441 -0.1723746 -0.11469764 -0.15411284 -0.24831331 -515.90441 0 22900 -515.90441 -515.90441 -0.00023107155 0.00027979425 -0.00034622065 -0.00062678824 -515.90441 0 22916 -515.90441 -515.90441 -0.00029842946 -0.00041857492 2.6721346e-05 -0.00050343481 -515.90441 0 Loop time of 0.391696 on 1 procs for 328 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 = -515.904401129 -515.904409207 -515.904409207 Force two-norm initial, final = 0.0529673 5.24769e-07 Force max component initial, final = 0.0468057 3.97933e-07 Final line search alpha, max atom move = 1 3.97933e-07 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3386 | 0.3386 | 0.3386 | 0.0 | 86.45 Neigh | 0.0045826 | 0.0045826 | 0.0045826 | 0.0 | 1.17 Comm | 0.011146 | 0.011146 | 0.011146 | 0.0 | 2.85 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.09 Other | | 0.03692 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 22916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22916 -515.90145 -515.90145 18.74163 -15.939336 17.735789 54.428437 -515.90145 0 23000 -515.90145 -515.90145 0.09676202 -0.26967121 0.15797444 0.40198283 -515.90145 0 23100 -515.90145 -515.90145 0.029562547 -0.037402598 0.089006764 0.037083474 -515.90145 0 23200 -515.90145 -515.90145 -0.017157579 -0.011089539 -0.054607415 0.014224219 -515.90145 0 23300 -515.90145 -515.90145 2.8107605e-05 -0.0015328682 0.001690688 -7.3496992e-05 -515.90145 0 23309 -515.90145 -515.90145 -1.0230152e-05 0.00014632854 0.0001183966 -0.00029541559 -515.90145 0 Loop time of 0.479653 on 1 procs for 393 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 = -515.901448232 -515.901454807 -515.901454807 Force two-norm initial, final = 0.0481796 4.35701e-07 Force max component initial, final = 0.043023 2.3351e-07 Final line search alpha, max atom move = 1 2.3351e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41691 | 0.41691 | 0.41691 | 0.0 | 86.92 Neigh | 0.0032017 | 0.0032017 | 0.0032017 | 0.0 | 0.67 Comm | 0.013746 | 0.013746 | 0.013746 | 0.0 | 2.87 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.10 Other | | 0.04525 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 23309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23309 -515.89881 -515.89881 17.23449 -13.279491 15.383855 49.599106 -515.89881 0 23400 -515.89882 -515.89882 -0.3855318 -2.1397195 1.2248135 -0.2416894 -515.89882 0 23500 -515.89882 -515.89882 0.41321946 0.17532713 0.85402538 0.21030588 -515.89882 0 23600 -515.89882 -515.89882 -0.13311713 0.10884368 -0.025565718 -0.48262935 -515.89882 0 23700 -515.89882 -515.89882 0.062837095 0.079706028 0.053727305 0.055077952 -515.89882 0 23720 -515.89882 -515.89882 0.043631589 0.030080628 0.061438741 0.039375399 -515.89882 0 Loop time of 0.480306 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 = -515.898814745 -515.898819963 -515.898819963 Force two-norm initial, final = 0.0433893 6.24939e-05 Force max component initial, final = 0.0392061 4.85654e-05 Final line search alpha, max atom move = 1 4.85654e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41779 | 0.41779 | 0.41779 | 0.0 | 86.98 Neigh | 0.0036378 | 0.0036378 | 0.0036378 | 0.0 | 0.76 Comm | 0.013487 | 0.013487 | 0.013487 | 0.0 | 2.81 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.10 Other | | 0.04484 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 23720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23720 -515.8965 -515.8965 15.759452 -10.593269 13.098731 44.772894 -515.8965 0 23800 -515.89651 -515.89651 -0.92489772 -0.076021914 -1.0360208 -1.6626505 -515.89651 0 23900 -515.89651 -515.89651 -0.1535615 -0.30876666 -0.13955211 -0.012365746 -515.89651 0 24000 -515.89651 -515.89651 -0.044195212 0.025876213 -0.042457664 -0.11600418 -515.89651 0 24100 -515.89651 -515.89651 -0.010834098 -0.016080979 -0.010706027 -0.0057152888 -515.89651 0 24162 -515.89651 -515.89651 1.349684e-05 0.0012369213 -0.00038650971 -0.00080992108 -515.89651 0 Loop time of 0.513612 on 1 procs for 442 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 = -515.896504233 -515.896508249 -515.896508249 Force two-norm initial, final = 0.038646 1.21423e-06 Force max component initial, final = 0.0353916 9.77762e-07 Final line search alpha, max atom move = 1 9.77762e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44733 | 0.44733 | 0.44733 | 0.0 | 87.10 Neigh | 0.0033619 | 0.0033619 | 0.0033619 | 0.0 | 0.65 Comm | 0.014344 | 0.014344 | 0.014344 | 0.0 | 2.79 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.09 Other | | 0.04799 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 24162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24162 -515.89452 -515.89452 14.185825 -7.970896 10.694853 39.833517 -515.89452 0 24200 -515.89452 -515.89452 -0.047894329 -0.80835214 0.62179007 0.042879083 -515.89452 0 24300 -515.89452 -515.89452 -0.058822808 -0.059848475 -0.066145735 -0.050474214 -515.89452 0 24324 -515.89452 -515.89452 0.023004323 0.009281891 0.059273977 0.00045710197 -515.89452 0 Loop time of 0.203088 on 1 procs for 162 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 = -515.894519515 -515.894522485 -515.894522485 Force two-norm initial, final = 0.0338558 4.95842e-05 Force max component initial, final = 0.0314875 4.68551e-05 Final line search alpha, max atom move = 1 4.68551e-05 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1752 | 0.1752 | 0.1752 | 0.0 | 86.27 Neigh | 0.0024958 | 0.0024958 | 0.0024958 | 0.0 | 1.23 Comm | 0.0057087 | 0.0057087 | 0.0057087 | 0.0 | 2.81 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.04 Modify | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.10 Other | | 0.01941 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24324 -515.89286 -515.89286 12.670681 -5.3165066 8.4165297 34.912021 -515.89286 0 24400 -515.89286 -515.89286 -0.015926122 0.021702602 0.090450636 -0.1599316 -515.89286 0 24500 -515.89286 -515.89286 0.13060376 0.020028279 -0.0038541808 0.37563718 -515.89286 0 24600 -515.89286 -515.89286 0.04014784 -0.076632125 0.012143799 0.18493185 -515.89286 0 24622 -515.89286 -515.89286 0.017717622 0.0074697495 0.00073909982 0.044944017 -515.89286 0 Loop time of 0.358167 on 1 procs for 298 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.89286267 -515.892864756 -515.892864756 Force two-norm initial, final = 0.0291716 5.81011e-05 Force max component initial, final = 0.0275974 3.55274e-05 Final line search alpha, max atom move = 1 3.55274e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31186 | 0.31186 | 0.31186 | 0.0 | 87.07 Neigh | 0.001971 | 0.001971 | 0.001971 | 0.0 | 0.55 Comm | 0.010083 | 0.010083 | 0.010083 | 0.0 | 2.82 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.10 Other | | 0.03383 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24622 -515.89154 -515.89154 11.125928 -2.6739443 6.0259211 30.025808 -515.89154 0 24700 -515.89154 -515.89154 0.0076863574 0.0081421163 -0.0077501795 0.022667135 -515.89154 0 24769 -515.89154 -515.89154 -0.027249449 -0.038964862 -0.0078039238 -0.03497956 -515.89154 0 Loop time of 0.1861 on 1 procs for 147 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.891535055 -515.891536429 -515.891536429 Force two-norm initial, final = 0.0246135 4.53222e-05 Force max component initial, final = 0.0237351 3.08016e-05 Final line search alpha, max atom move = 1 3.08016e-05 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16192 | 0.16192 | 0.16192 | 0.0 | 87.01 Neigh | 0.001195 | 0.001195 | 0.001195 | 0.0 | 0.64 Comm | 0.0051908 | 0.0051908 | 0.0051908 | 0.0 | 2.79 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.09 Other | | 0.0176 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 24769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24769 -515.89054 -515.89054 9.5451222 -0.078826458 3.6936986 25.020494 -515.89054 0 24800 -515.89054 -515.89054 0.57210389 0.49568354 0.41507306 0.80555506 -515.89054 0 24900 -515.89054 -515.89054 0.040850947 0.1645967 0.26892495 -0.31096881 -515.89054 0 25000 -515.89054 -515.89054 0.03539079 0.0012465603 0.032500956 0.072424854 -515.89054 0 25053 -515.89054 -515.89054 0.0032577749 -0.011456015 -0.0062017589 0.027431099 -515.89054 0 Loop time of 0.351409 on 1 procs for 284 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 = -515.890537323 -515.890538172 -515.890538172 Force two-norm initial, final = 0.0201721 5.8044e-05 Force max component initial, final = 0.0197786 2.16841e-05 Final line search alpha, max atom move = 1 2.16841e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30707 | 0.30707 | 0.30707 | 0.0 | 87.38 Neigh | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.34 Comm | 0.0097611 | 0.0097611 | 0.0097611 | 0.0 | 2.78 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.09 Other | | 0.03301 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 25053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25053 -515.88987 -515.88987 8.0466109 2.586549 1.3803635 20.17292 -515.88987 0 25100 -515.88987 -515.88987 -0.12113402 -0.062820526 -0.088689386 -0.21189215 -515.88987 0 25200 -515.88987 -515.88987 -1.1224981e-06 -0.00024974173 -0.00033297325 0.00057934749 -515.88987 0 25300 -515.88987 -515.88987 -2.1580286e-06 -6.4222996e-06 1.046437e-05 -1.0516156e-05 -515.88987 0 25400 -515.88987 -515.88987 3.5429801e-09 -2.3284309e-08 3.9677308e-08 -5.7640595e-09 -515.88987 0 25403 -515.88987 -515.88987 4.1391687e-09 2.867431e-08 -2.2454185e-09 -1.4011386e-08 -515.88987 0 Loop time of 0.416576 on 1 procs for 350 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889869494 -515.889869953 -515.889869953 Force two-norm initial, final = 0.0162076 9.17378e-11 Force max component initial, final = 0.0159467 2.70442e-11 Final line search alpha, max atom move = 1 2.70442e-11 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36424 | 0.36424 | 0.36424 | 0.0 | 87.44 Neigh | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.27 Comm | 0.011565 | 0.011565 | 0.011565 | 0.0 | 2.78 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.10 Other | | 0.03914 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 25403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25403 -515.88953 -515.88953 6.5279367 5.2381018 -0.91933495 15.265043 -515.88953 0 25500 -515.88953 -515.88953 -0.058862569 -0.053708941 -0.046893455 -0.075985311 -515.88953 0 25600 -515.88953 -515.88953 -0.017649735 -0.0058622514 -0.024595761 -0.022491193 -515.88953 0 25627 -515.88953 -515.88953 0.0068338656 0.0095534224 -0.0054049108 0.016353085 -515.88953 0 Loop time of 0.271219 on 1 procs for 224 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889530775 -515.889531049 -515.889531049 Force two-norm initial, final = 0.0128932 1.59568e-05 Force max component initial, final = 0.0120671 1.29272e-05 Final line search alpha, max atom move = 1 1.29272e-05 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23681 | 0.23681 | 0.23681 | 0.0 | 87.31 Neigh | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.45 Comm | 0.0074942 | 0.0074942 | 0.0074942 | 0.0 | 2.76 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.09 Other | | 0.0254 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 25627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25627 -515.88952 -515.88952 5.0296262 7.885565 -3.2253358 10.428649 -515.88952 0 25700 -515.88952 -515.88952 0.031279849 0.031620705 0.02395092 0.038267923 -515.88952 0 25800 -515.88952 -515.88952 0.004213944 0.0036805381 0.0085361431 0.00042515092 -515.88952 0 25873 -515.88952 -515.88952 1.5567963e-05 -0.00012947503 8.0225037e-05 9.5953882e-05 -515.88952 0 Loop time of 0.290979 on 1 procs for 246 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 = -515.889519802 -515.889520048 -515.889520048 Force two-norm initial, final = 0.010958 3.06851e-07 Force max component initial, final = 0.00824391 1.02351e-07 Final line search alpha, max atom move = 1 1.02351e-07 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25563 | 0.25563 | 0.25563 | 0.0 | 87.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079739 | 0.0079739 | 0.0079739 | 0.0 | 2.74 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.11 Other | | 0.02703 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 25873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25873 -515.88983 -515.88983 3.5259153 10.509801 -5.5172114 5.5851566 -515.88983 0 25900 -515.88983 -515.88983 -0.43758101 -0.91937183 0.092764976 -0.48613617 -515.88983 0 26000 -515.88983 -515.88983 -0.0026437284 0.0082253831 -0.014511867 -0.0016447015 -515.88983 0 26009 -515.88983 -515.88983 0.012715202 0.066075059 -0.017562455 -0.010366999 -515.88983 0 Loop time of 0.155898 on 1 procs for 136 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 = -515.889834461 -515.889834849 -515.889834849 Force two-norm initial, final = 0.0110445 5.50706e-05 Force max component initial, final = 0.00830809 5.22328e-05 Final line search alpha, max atom move = 1 5.22328e-05 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13688 | 0.13688 | 0.13688 | 0.0 | 87.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042679 | 0.0042679 | 0.0042679 | 0.0 | 2.74 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.10 Other | | 0.01455 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 26009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26009 -515.89047 -515.89047 2.0595488 13.209729 -7.8257568 0.79467422 -515.89047 0 26051 -515.89047 -515.89047 0.0050755892 0.0019964783 0.0010587532 0.012171536 -515.89047 0 Loop time of 0.0439749 on 1 procs for 42 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 = -515.890471958 -515.890472651 -515.890472651 Force two-norm initial, final = 0.0131766 1.55693e-05 Force max component initial, final = 0.0104424 9.62173e-06 Final line search alpha, max atom move = 1 9.62173e-06 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037838 | 0.037838 | 0.037838 | 0.0 | 86.04 Neigh | 0.001117 | 0.001117 | 0.001117 | 0.0 | 2.54 Comm | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.09 Other | | 0.003732 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26051 -515.89143 -515.89143 0.59382806 15.780808 -10.093086 -3.9062384 -515.89143 0 26100 -515.89143 -515.89143 -0.0089946836 -0.22543572 0.16353297 0.034918702 -515.89143 0 26200 -515.89143 -515.89143 0.0003807035 0.0002141375 0.00055798351 0.00036998949 -515.89143 0 26243 -515.89143 -515.89143 4.7502764e-05 7.8478719e-05 2.863118e-05 3.5398391e-05 -515.89143 0 Loop time of 0.240349 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 = -515.891428791 -515.891429949 -515.891429949 Force two-norm initial, final = 0.0164264 8.35469e-08 Force max component initial, final = 0.0124749 6.20379e-08 Final line search alpha, max atom move = 1 6.20379e-08 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20933 | 0.20933 | 0.20933 | 0.0 | 87.09 Neigh | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.46 Comm | 0.0067704 | 0.0067704 | 0.0067704 | 0.0 | 2.82 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.02 Modify | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.10 Other | | 0.02287 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26243 -515.8927 -515.8927 -0.83246049 18.414367 -12.365088 -8.5466607 -515.8927 0 26300 -515.8927 -515.8927 -0.37030988 0.0047294045 0.081321552 -1.1969806 -515.8927 0 26400 -515.8927 -515.8927 0.11187392 0.41042461 0.14507303 -0.21987587 -515.8927 0 26500 -515.8927 -515.8927 0.0436878 0.046627532 0.055464031 0.028971836 -515.8927 0 26600 -515.8927 -515.8927 0.00045168327 0.001716792 0.0012510424 -0.0016127846 -515.8927 0 26700 -515.8927 -515.8927 1.5849234e-06 2.4281266e-06 2.1850798e-06 1.4156369e-07 -515.8927 0 26754 -515.8927 -515.8927 2.7412837e-09 6.6458313e-08 2.6130556e-08 -8.4365019e-08 -515.8927 0 Loop time of 0.6275 on 1 procs for 511 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 = -515.892700737 -515.892702515 -515.892702515 Force two-norm initial, final = 0.0203142 9.36953e-11 Force max component initial, final = 0.0145567 6.66916e-11 Final line search alpha, max atom move = 1 6.66916e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54944 | 0.54944 | 0.54944 | 0.0 | 87.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017466 | 0.017466 | 0.017466 | 0.0 | 2.78 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.09 Other | | 0.05988 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 26754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26754 -515.89428 -515.89428 -2.2174189 21.047115 -14.621358 -13.078013 -515.89428 0 26800 -515.89429 -515.89429 -0.18896222 -0.77448752 -1.223054 1.4306548 -515.89429 0 26900 -515.89429 -515.89429 0.59675157 0.62659718 0.81226579 0.35139174 -515.89429 0 27000 -515.89429 -515.89429 -0.096591555 -0.070597221 -0.10503676 -0.11414068 -515.89429 0 27100 -515.89429 -515.89429 0.026428818 0.0086020434 0.022163369 0.048521042 -515.89429 0 27200 -515.89429 -515.89429 2.3424929e-05 -8.8325882e-07 3.7989701e-05 3.3168343e-05 -515.89429 0 27263 -515.89429 -515.89429 -2.7317594e-09 -2.9619669e-06 2.4712558e-06 4.8251574e-07 -515.89429 0 Loop time of 0.60718 on 1 procs for 509 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 = -515.894282845 -515.894285386 -515.894285386 Force two-norm initial, final = 0.0244663 3.50903e-09 Force max component initial, final = 0.0166379 2.34144e-09 Final line search alpha, max atom move = 1 2.34144e-09 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5309 | 0.5309 | 0.5309 | 0.0 | 87.44 Neigh | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.21 Comm | 0.017054 | 0.017054 | 0.017054 | 0.0 | 2.81 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.09 Other | | 0.05726 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27263 -515.89617 -515.89617 -3.5670329 23.676044 -16.864941 -17.512202 -515.89617 0 27300 -515.89617 -515.89617 -2.4505787 -1.7289788 -3.523722 -2.0990354 -515.89617 0 27400 -515.89617 -515.89617 -0.084586044 0.028217511 -0.53524863 0.25327299 -515.89617 0 27500 -515.89617 -515.89617 0.040813702 0.14011626 0.072381322 -0.090056474 -515.89617 0 27600 -515.89617 -515.89617 -0.016668652 -0.044711927 -0.0075463888 0.0022523606 -515.89617 0 27661 -515.89617 -515.89617 0.021725244 0.022879175 0.020952144 0.021344413 -515.89617 0 Loop time of 0.480765 on 1 procs for 398 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.896169405 -515.896172845 -515.896172845 Force two-norm initial, final = 0.0287354 2.99659e-05 Force max component initial, final = 0.0187161 1.8086e-05 Final line search alpha, max atom move = 1 1.8086e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42045 | 0.42045 | 0.42045 | 0.0 | 87.45 Neigh | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.16 Comm | 0.013384 | 0.013384 | 0.013384 | 0.0 | 2.78 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.11 Other | | 0.04553 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27661 -515.89835 -515.89835 -4.8512762 26.335303 -19.078784 -21.810348 -515.89835 0 27700 -515.89836 -515.89836 -0.46502857 0.78817157 -1.6651507 -0.51810653 -515.89836 0 27800 -515.89836 -515.89836 -0.18957951 0.0038008392 0.14630176 -0.71884114 -515.89836 0 27900 -515.89836 -515.89836 -0.077386658 -0.16255069 0.012771572 -0.082380854 -515.89836 0 28000 -515.89836 -515.89836 -0.0065402719 -0.0036131532 -0.058558035 0.042550372 -515.89836 0 28006 -515.89836 -515.89836 -0.032903112 -0.075390182 -0.013149874 -0.010169279 -515.89836 0 Loop time of 0.41591 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 = -515.898353928 -515.898358392 -515.898358392 Force two-norm initial, final = 0.03304 6.84619e-05 Force max component initial, final = 0.0208182 5.95956e-05 Final line search alpha, max atom move = 1 5.95956e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36343 | 0.36343 | 0.36343 | 0.0 | 87.38 Neigh | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.26 Comm | 0.011709 | 0.011709 | 0.011709 | 0.0 | 2.82 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.10 Other | | 0.03916 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28006 -515.90083 -515.90083 -6.1689557 28.870817 -21.335725 -26.041959 -515.90083 0 28100 -515.90083 -515.90083 0.027667282 -0.07990991 0.11305441 0.049857349 -515.90083 0 28200 -515.90083 -515.90083 0.0030207834 0.0025301241 0.0058628957 0.00066933046 -515.90083 0 28300 -515.90083 -515.90083 1.6668385e-05 1.5913858e-05 3.9129492e-05 -5.0381963e-06 -515.90083 0 28312 -515.90083 -515.90083 0.0001516213 6.0321959e-05 0.00020083296 0.00019370898 -515.90083 0 Loop time of 0.371532 on 1 procs for 306 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 = -515.900829107 -515.900834717 -515.900834717 Force two-norm initial, final = 0.0373177 2.28097e-07 Force max component initial, final = 0.0228225 1.58759e-07 Final line search alpha, max atom move = 1 1.58759e-07 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32265 | 0.32265 | 0.32265 | 0.0 | 86.84 Neigh | 0.0024581 | 0.0024581 | 0.0024581 | 0.0 | 0.66 Comm | 0.010546 | 0.010546 | 0.010546 | 0.0 | 2.84 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.10 Other | | 0.03542 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28312 -515.90359 -515.90359 -7.3517942 31.576161 -23.531254 -30.10029 -515.90359 0 28400 -515.90359 -515.90359 -0.2290896 -0.86055301 -0.39495683 0.56824105 -515.90359 0 28500 -515.90359 -515.90359 -0.3772081 0.098206057 -0.83664158 -0.39318877 -515.90359 0 28600 -515.90359 -515.90359 -0.046024061 -0.092015191 0.0257208 -0.071777792 -515.90359 0 28700 -515.90359 -515.90359 3.1943157e-05 0.0011768447 -0.002090284 0.0010092687 -515.90359 0 28800 -515.90359 -515.90359 1.0929008e-06 1.4715841e-06 1.4377356e-05 -1.2570238e-05 -515.90359 0 28900 -515.90359 -515.90359 6.0162688e-08 -1.2005013e-07 1.2272891e-07 1.7780929e-07 -515.90359 0 28910 -515.90359 -515.90359 3.503188e-07 4.4567404e-07 3.4149993e-07 2.6378244e-07 -515.90359 0 Loop time of 0.698661 on 1 procs for 598 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.903586827 -515.90359367 -515.90359367 Force two-norm initial, final = 0.041603 4.9099e-10 Force max component initial, final = 0.0249609 3.52299e-10 Final line search alpha, max atom move = 1 3.52299e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61076 | 0.61076 | 0.61076 | 0.0 | 87.42 Neigh | 0.0023859 | 0.0023859 | 0.0023859 | 0.0 | 0.34 Comm | 0.019549 | 0.019549 | 0.019549 | 0.0 | 2.80 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.10 Other | | 0.06514 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28910 -515.90662 -515.90662 -11.809826 26.881812 -26.390817 -35.920473 -515.90662 0 29000 -515.90663 -515.90663 -0.11086554 -0.90650002 0.46707336 0.10683003 -515.90663 0 29057 -515.90663 -515.90663 -0.0048331642 -0.049201439 0.045891634 -0.011189688 -515.90663 0 Loop time of 0.185361 on 1 procs for 147 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 = -515.906619235 -515.906628013 -515.906628013 Force two-norm initial, final = 0.044023 7.64638e-05 Force max component initial, final = 0.0283949 3.88928e-05 Final line search alpha, max atom move = 1 3.88928e-05 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15791 | 0.15791 | 0.15791 | 0.0 | 85.19 Neigh | 0.004571 | 0.004571 | 0.004571 | 0.0 | 2.47 Comm | 0.0054765 | 0.0054765 | 0.0054765 | 0.0 | 2.95 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.09 Other | | 0.01722 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29057 -515.91002 -515.91002 -36.95522 -23.850352 -33.406277 -53.60903 -515.91002 0 29100 -515.91004 -515.91004 0.1100388 -0.93934212 -0.73808054 2.0075391 -515.91004 0 29200 -515.91004 -515.91004 1.6510192 1.594014 1.0172991 2.3417444 -515.91004 0 29300 -515.91004 -515.91004 -1.2773762 -1.274295 -1.300244 -1.2575896 -515.91004 0 29400 -515.91004 -515.91004 -0.23025519 -0.099144838 -0.21944834 -0.37217241 -515.91004 0 29500 -515.91004 -515.91004 4.0435543e-06 -2.390814e-05 -1.839183e-05 5.4430633e-05 -515.91004 0 29600 -515.91004 -515.91004 -4.2207046e-07 8.4608931e-06 -8.2763279e-06 -1.4507766e-06 -515.91004 0 29684 -515.91004 -515.91004 1.4444691e-08 -7.1915496e-08 4.7325528e-08 6.792404e-08 -515.91004 0 Loop time of 0.764907 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.91002486 -515.910040689 -515.910040689 Force two-norm initial, final = 0.0571666 8.72673e-11 Force max component initial, final = 0.0423773 5.68476e-11 Final line search alpha, max atom move = 1 5.68476e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66532 | 0.66532 | 0.66532 | 0.0 | 86.98 Neigh | 0.0050404 | 0.0050404 | 0.0050404 | 0.0 | 0.66 Comm | 0.021347 | 0.021347 | 0.021347 | 0.0 | 2.79 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.09 Other | | 0.07233 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29684 -515.91387 -515.91387 -36.882401 -18.466666 -35.443222 -56.737315 -515.91387 0 29700 -515.91388 -515.91388 -1.1435382 0.68979781 -0.31361064 -3.8068019 -515.91388 0 29800 -515.91388 -515.91388 -0.026507073 -0.085696257 0.045949142 -0.039774104 -515.91388 0 29900 -515.91388 -515.91388 -0.0044016523 -0.011000341 0.041412918 -0.043617533 -515.91388 0 29907 -515.91388 -515.91388 -0.0017501926 0.012533742 -0.020348409 0.0025640889 -515.91388 0 Loop time of 0.262062 on 1 procs for 223 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 = -515.913866782 -515.913884207 -515.913884207 Force two-norm initial, final = 0.0589038 2.28312e-05 Force max component initial, final = 0.0448491 1.60844e-05 Final line search alpha, max atom move = 1 1.60844e-05 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22477 | 0.22477 | 0.22477 | 0.0 | 85.77 Neigh | 0.0056577 | 0.0056577 | 0.0056577 | 0.0 | 2.16 Comm | 0.007499 | 0.007499 | 0.007499 | 0.0 | 2.86 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.10 Other | | 0.02382 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29907 -515.91812 -515.91812 -36.802054 -13.249502 -37.444819 -59.711842 -515.91812 0 30000 -515.91814 -515.91814 -0.041193153 -0.065793674 0.31908136 -0.37686714 -515.91814 0 30100 -515.91814 -515.91814 -0.013031078 0.059381757 -0.032808714 -0.065666278 -515.91814 0 30200 -515.91814 -515.91814 -0.0041182586 -0.013092689 0.019841485 -0.019103572 -515.91814 0 30300 -515.91814 -515.91814 3.2063342e-06 -9.285606e-05 -0.00011076234 0.00021323741 -515.91814 0 30307 -515.91814 -515.91814 -0.000267783 -0.00027142528 -0.00027097215 -0.00026095156 -515.91814 0 Loop time of 0.482973 on 1 procs for 400 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.918122393 -515.918141432 -515.918141432 Force two-norm initial, final = 0.0609504 5.01856e-07 Force max component initial, final = 0.0471993 2.14544e-07 Final line search alpha, max atom move = 1 2.14544e-07 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42066 | 0.42066 | 0.42066 | 0.0 | 87.10 Neigh | 0.0029843 | 0.0029843 | 0.0029843 | 0.0 | 0.62 Comm | 0.013435 | 0.013435 | 0.013435 | 0.0 | 2.78 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.10 Other | | 0.04535 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 30307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30307 -515.92277 -515.92277 -36.70456 -8.1806575 -39.408253 -62.52477 -515.92277 0 30400 -515.92279 -515.92279 1.6336762 0.3679247 2.1848935 2.3482103 -515.92279 0 30500 -515.92279 -515.92279 0.017260257 0.046837368 0.0085497718 -0.0036063678 -515.92279 0 30506 -515.92279 -515.92279 0.042872434 -0.00018078718 0.082683835 0.046114255 -515.92279 0 Loop time of 0.244311 on 1 procs for 199 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.92277371 -515.92279437 -515.92279437 Force two-norm initial, final = 0.0632221 7.54445e-05 Force max component initial, final = 0.0494216 6.53546e-05 Final line search alpha, max atom move = 1 6.53546e-05 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21042 | 0.21042 | 0.21042 | 0.0 | 86.13 Neigh | 0.0035939 | 0.0035939 | 0.0035939 | 0.0 | 1.47 Comm | 0.0070994 | 0.0070994 | 0.0070994 | 0.0 | 2.91 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.03 Modify | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.09 Other | | 0.02292 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 30506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30506 -515.9278 -515.9278 -36.552014 -3.2242486 -41.308806 -65.122987 -515.9278 0 30600 -515.92782 -515.92782 2.4363579 2.2975057 3.7960149 1.215553 -515.92782 0 30700 -515.92782 -515.92782 -0.55711728 -1.1378408 0.34687319 -0.88038422 -515.92782 0 30800 -515.92782 -515.92782 0.0074218175 -0.23812377 0.38417926 -0.12379004 -515.92782 0 30900 -515.92782 -515.92782 0.00042872526 0.0028765399 -0.0017312021 0.00014083802 -515.92782 0 31000 -515.92782 -515.92782 0.00025662545 -0.0002207822 -0.00032048763 0.0013111462 -515.92782 0 31100 -515.92782 -515.92782 4.55513e-06 4.4608288e-06 5.540081e-06 3.6644803e-06 -515.92782 0 31142 -515.92782 -515.92782 -8.1552315e-08 -1.5236017e-07 2.6439771e-10 -9.2561171e-08 -515.92782 0 Loop time of 0.751611 on 1 procs for 636 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 = -515.927801868 -515.927824127 -515.927824127 Force two-norm initial, final = 0.0656144 1.43247e-10 Force max component initial, final = 0.0514741 1.20425e-10 Final line search alpha, max atom move = 1 1.20425e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65438 | 0.65438 | 0.65438 | 0.0 | 87.06 Neigh | 0.0045114 | 0.0045114 | 0.0045114 | 0.0 | 0.60 Comm | 0.02109 | 0.02109 | 0.02109 | 0.0 | 2.81 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.09 Other | | 0.07079 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31142 -515.93319 -515.93319 -36.461262 1.6278064 -43.370317 -67.641275 -515.93319 0 31200 -515.93321 -515.93321 -0.69275915 -0.78781705 1.968572 -3.2590324 -515.93321 0 31300 -515.93321 -515.93321 -1.0591495 -1.0752958 -2.3179797 0.21582692 -515.93321 0 31400 -515.93321 -515.93321 -0.061393955 -0.78541043 0.0095742753 0.59165429 -515.93321 0 31500 -515.93321 -515.93321 0.0037829807 0.017052013 0.00067727804 -0.006380349 -515.93321 0 31600 -515.93321 -515.93321 0.00072298934 0.00071295925 0.0007315294 0.00072447936 -515.93321 0 31656 -515.93321 -515.93321 -1.1534632e-05 0.00022142571 -0.00017019078 -8.5838823e-05 -515.93321 0 Loop time of 0.624543 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 = -515.933187033 -515.933210865 -515.933210865 Force two-norm initial, final = 0.0682505 2.79455e-07 Force max component initial, final = 0.0534633 1.75009e-07 Final line search alpha, max atom move = 1 1.75009e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5406 | 0.5406 | 0.5406 | 0.0 | 86.56 Neigh | 0.0058792 | 0.0058792 | 0.0058792 | 0.0 | 0.94 Comm | 0.017801 | 0.017801 | 0.017801 | 0.0 | 2.85 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.10 Other | | 0.05955 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31656 -515.93891 -515.93891 -36.283398 6.3876477 -45.334013 -69.903828 -515.93891 0 31700 -515.93893 -515.93893 3.6303496 0.9128247 1.1433743 8.8348499 -515.93893 0 31800 -515.93893 -515.93893 0.95708352 0.701069 -0.57033142 2.740513 -515.93893 0 31900 -515.93893 -515.93893 0.036571947 -0.20335435 -0.43655902 0.74962922 -515.93893 0 32000 -515.93893 -515.93893 0.44331182 0.40468349 0.31200592 0.61324605 -515.93893 0 32100 -515.93893 -515.93893 0.00018975701 -0.0052267244 -0.0066644309 0.012460426 -515.93893 0 32169 -515.93893 -515.93893 0.00047848709 0.00060597546 0.00031808992 0.00051139589 -515.93893 0 Loop time of 0.615695 on 1 procs for 513 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 = -515.938908369 -515.938933741 -515.938933741 Force two-norm initial, final = 0.0708784 6.835e-07 Force max component initial, final = 0.0552503 4.78936e-07 Final line search alpha, max atom move = 1 4.78936e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53422 | 0.53422 | 0.53422 | 0.0 | 86.77 Neigh | 0.0048482 | 0.0048482 | 0.0048482 | 0.0 | 0.79 Comm | 0.017729 | 0.017729 | 0.017729 | 0.0 | 2.88 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.09 Other | | 0.05823 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32169 -515.94494 -515.94494 -36.064595 11.035384 -47.286534 -71.942635 -515.94494 0 32200 -515.94497 -515.94497 0.28171496 -0.29599828 5.3650573 -4.2239141 -515.94497 0 32300 -515.94497 -515.94497 -0.91918761 -0.71884005 -1.1109333 -0.92778948 -515.94497 0 32400 -515.94497 -515.94497 -0.12909039 -0.12163521 0.11287385 -0.37850981 -515.94497 0 32500 -515.94497 -515.94497 -0.081668438 -0.098395296 -0.079727069 -0.06688295 -515.94497 0 32525 -515.94497 -515.94497 0.013201538 0.0085868815 0.0049948239 0.026022907 -515.94497 0 Loop time of 0.436999 on 1 procs for 356 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.94494398 -515.944970835 -515.944970835 Force two-norm initial, final = 0.0735163 4.82041e-05 Force max component initial, final = 0.0568604 2.05674e-05 Final line search alpha, max atom move = 1 2.05674e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37724 | 0.37724 | 0.37724 | 0.0 | 86.33 Neigh | 0.005311 | 0.005311 | 0.005311 | 0.0 | 1.22 Comm | 0.012425 | 0.012425 | 0.012425 | 0.0 | 2.84 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.10 Other | | 0.04149 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 32525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32525 -515.95127 -515.95127 -35.784993 15.567801 -49.224753 -73.698027 -515.95127 0 32600 -515.9513 -515.9513 0.65742853 -1.5057052 0.38315701 3.0948338 -515.9513 0 32700 -515.9513 -515.9513 -0.0041420466 0.040561043 0.047399826 -0.10038701 -515.9513 0 32768 -515.9513 -515.9513 0.0016598767 0.0043419841 0.0014512423 -0.0008135962 -515.9513 0 Loop time of 0.297447 on 1 procs for 243 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.951270851 -515.951299056 -515.951299056 Force two-norm initial, final = 0.076094 5.49634e-06 Force max component initial, final = 0.0582464 3.43154e-06 Final line search alpha, max atom move = 1 3.43154e-06 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25307 | 0.25307 | 0.25307 | 0.0 | 85.08 Neigh | 0.0073707 | 0.0073707 | 0.0073707 | 0.0 | 2.48 Comm | 0.0087409 | 0.0087409 | 0.0087409 | 0.0 | 2.94 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.01 Modify | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.09 Other | | 0.02796 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32768 -515.95786 -515.95786 -35.439113 19.986499 -51.1289 -75.174936 -515.95786 0 32800 -515.95789 -515.95789 -1.9533713 -2.806259 -0.96859115 -2.0852637 -515.95789 0 32900 -515.95789 -515.95789 -0.11034737 -0.281838 0.079732764 -0.12893687 -515.95789 0 33000 -515.95789 -515.95789 -0.010848347 0.00013243612 -0.0276451 -0.0050323758 -515.95789 0 33100 -515.95789 -515.95789 -0.0010454528 -0.0012976059 -0.0010044249 -0.00083432761 -515.95789 0 33120 -515.95789 -515.95789 5.6551912e-05 3.0795689e-05 -0.00031601229 0.00045487234 -515.95789 0 Loop time of 0.430842 on 1 procs for 352 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.957864656 -515.957894102 -515.957894102 Force two-norm initial, final = 0.0785823 4.54153e-07 Force max component initial, final = 0.0594123 3.59495e-07 Final line search alpha, max atom move = 1 3.59495e-07 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36925 | 0.36925 | 0.36925 | 0.0 | 85.70 Neigh | 0.0080562 | 0.0080562 | 0.0080562 | 0.0 | 1.87 Comm | 0.012524 | 0.012524 | 0.012524 | 0.0 | 2.91 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.09 Other | | 0.04053 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33120 -515.9647 -515.9647 -34.963591 24.326063 -52.96114 -76.255695 -515.9647 0 33200 -515.96473 -515.96473 0.60201345 0.31212406 1.2351568 0.25875946 -515.96473 0 33300 -515.96473 -515.96473 -0.098877017 -0.15051379 0.036551218 -0.18266848 -515.96473 0 33307 -515.96473 -515.96473 -0.0097049179 -0.054773661 0.035588457 -0.0099295494 -515.96473 0 Loop time of 0.220659 on 1 procs for 187 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 = -515.964699967 -515.96473049 -515.96473049 Force two-norm initial, final = 0.0808838 8.40613e-05 Force max component initial, final = 0.0602651 4.32863e-05 Final line search alpha, max atom move = 1 4.32863e-05 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18976 | 0.18976 | 0.18976 | 0.0 | 86.00 Neigh | 0.0038981 | 0.0038981 | 0.0038981 | 0.0 | 1.77 Comm | 0.0063944 | 0.0063944 | 0.0063944 | 0.0 | 2.90 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.09 Other | | 0.02035 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33307 -515.97175 -515.97175 -34.409025 28.514509 -54.719796 -77.021789 -515.97175 0 33400 -515.97178 -515.97178 0.02884276 0.80173908 -0.38947383 -0.32573697 -515.97178 0 33500 -515.97178 -515.97178 -0.041365759 0.026607755 -0.045850486 -0.10485455 -515.97178 0 33600 -515.97178 -515.97178 -0.0011516413 -0.0016660686 0.00060612925 -0.0023949846 -515.97178 0 33700 -515.97178 -515.97178 -2.2118533e-06 1.7244902e-05 3.0810032e-06 -2.6961465e-05 -515.97178 0 33790 -515.97178 -515.97178 7.8292842e-09 -1.9238929e-08 3.9566733e-08 3.1600486e-09 -515.97178 0 Loop time of 0.570148 on 1 procs for 483 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 = -515.971750039 -515.971781459 -515.971781459 Force two-norm initial, final = 0.0830263 4.43774e-11 Force max component initial, final = 0.0608691 3.12686e-11 Final line search alpha, max atom move = 1 3.12686e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49359 | 0.49359 | 0.49359 | 0.0 | 86.57 Neigh | 0.0059793 | 0.0059793 | 0.0059793 | 0.0 | 1.05 Comm | 0.016347 | 0.016347 | 0.016347 | 0.0 | 2.87 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.10 Other | | 0.05359 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33790 -515.97899 -515.97899 -33.741122 32.699603 -56.521842 -77.401127 -515.97899 0 33800 -515.97901 -515.97901 -10.076872 19.091801 -39.173238 -10.149179 -515.97901 0 33900 -515.97902 -515.97902 0.063870791 -0.047520967 0.24750705 -0.0083737071 -515.97902 0 34000 -515.97902 -515.97902 0.0029702046 0.034917008 -0.030581419 0.0045750253 -515.97902 0 34100 -515.97902 -515.97902 0.008133774 0.028906603 -0.0045399267 3.4645945e-05 -515.97902 0 34121 -515.97902 -515.97902 -0.01103535 -0.0036398499 0.0078059266 -0.037272128 -515.97902 0 Loop time of 0.397463 on 1 procs for 331 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 = -515.978986748 -515.979018829 -515.979018829 Force two-norm initial, final = 0.0850334 3.20501e-05 Force max component initial, final = 0.0611675 2.9455e-05 Final line search alpha, max atom move = 1 2.9455e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34471 | 0.34471 | 0.34471 | 0.0 | 86.73 Neigh | 0.0032482 | 0.0032482 | 0.0032482 | 0.0 | 0.82 Comm | 0.011379 | 0.011379 | 0.011379 | 0.0 | 2.86 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.10 Other | | 0.03766 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 34121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34121 -515.98638 -515.98638 -33.051997 36.722256 -58.280657 -77.597589 -515.98638 0 34200 -515.98641 -515.98641 -0.57252262 -2.3458607 0.70564041 -0.077347623 -515.98641 0 34300 -515.98641 -515.98641 0.00073639024 0.028999377 -0.028287703 0.0014974961 -515.98641 0 34400 -515.98641 -515.98641 0.0010534577 0.00030214581 0.00044379498 0.0024144323 -515.98641 0 34500 -515.98641 -515.98641 0.00010014108 -8.3251423e-05 -4.4805284e-05 0.00042847994 -515.98641 0 34527 -515.98641 -515.98641 -1.66074e-06 7.6094231e-05 -8.6869634e-05 5.7931821e-06 -515.98641 0 Loop time of 0.495901 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 = -515.986380532 -515.986413077 -515.986413077 Force two-norm initial, final = 0.0869638 9.18879e-08 Force max component initial, final = 0.0613214 6.86481e-08 Final line search alpha, max atom move = 1 6.86481e-08 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42801 | 0.42801 | 0.42801 | 0.0 | 86.31 Neigh | 0.0061431 | 0.0061431 | 0.0061431 | 0.0 | 1.24 Comm | 0.01422 | 0.01422 | 0.01422 | 0.0 | 2.87 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.10 Other | | 0.04691 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34527 -515.9939 -515.9939 -32.252045 40.660365 -60.01865 -77.397848 -515.9939 0 34600 -515.99393 -515.99393 0.26798032 -0.064960799 -2.9615872 3.8304889 -515.99393 0 34700 -515.99393 -515.99393 -0.42678137 0.06486529 -1.5440116 0.19880216 -515.99393 0 34800 -515.99393 -515.99393 -0.03792329 0.89086055 -0.022708755 -0.98192167 -515.99393 0 34900 -515.99393 -515.99393 0.079816152 0.091352633 0.073340115 0.074755707 -515.99393 0 34938 -515.99393 -515.99393 0.0051195293 0.0087897683 0.005558548 0.0010102715 -515.99393 0 Loop time of 0.496737 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 = -515.993900451 -515.993933317 -515.993933317 Force two-norm initial, final = 0.0887122 1.21885e-05 Force max component initial, final = 0.0611622 6.94567e-06 Final line search alpha, max atom move = 1 6.94567e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4313 | 0.4313 | 0.4313 | 0.0 | 86.83 Neigh | 0.0045514 | 0.0045514 | 0.0045514 | 0.0 | 0.92 Comm | 0.014002 | 0.014002 | 0.014002 | 0.0 | 2.82 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.09 Other | | 0.04634 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 34938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34938 -516.00151 -516.00151 -31.355943 44.49643 -61.70133 -76.862929 -516.00151 0 35000 -516.00155 -516.00155 -3.0352945 -2.4784328 -3.0009913 -3.6264594 -516.00155 0 35100 -516.00155 -516.00155 -0.0074352747 -0.023424499 -0.0048349731 0.0059536486 -516.00155 0 35106 -516.00155 -516.00155 -0.095534376 -0.072580876 -0.11416666 -0.099855599 -516.00155 0 Loop time of 0.214559 on 1 procs for 168 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 = -516.001514186 -516.001547182 -516.001547182 Force two-norm initial, final = 0.090291 0.000168162 Force max component initial, final = 0.0607382 9.02158e-05 Final line search alpha, max atom move = 1 9.02158e-05 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1816 | 0.1816 | 0.1816 | 0.0 | 84.64 Neigh | 0.0063233 | 0.0063233 | 0.0063233 | 0.0 | 2.95 Comm | 0.0062082 | 0.0062082 | 0.0062082 | 0.0 | 2.89 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.10 Other | | 0.02017 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35106 -516.00919 -516.00919 -30.373873 48.144877 -63.404028 -75.862467 -516.00919 0 35200 -516.00922 -516.00922 -0.69685201 -4.2040555 -0.39716809 2.5106675 -516.00922 0 35300 -516.00922 -516.00922 -0.07172157 -0.38372073 -0.080775682 0.2493317 -516.00922 0 35400 -516.00922 -516.00922 -0.062526924 -0.052302945 -0.038080586 -0.097197242 -516.00922 0 35430 -516.00922 -516.00922 -0.011632138 0.0052976947 0.010544122 -0.050738231 -516.00922 0 Loop time of 0.379536 on 1 procs for 324 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 = -516.009188175 -516.009220865 -516.009220865 Force two-norm initial, final = 0.0916161 4.21409e-05 Force max component initial, final = 0.0599464 4.00934e-05 Final line search alpha, max atom move = 1 4.00934e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32888 | 0.32888 | 0.32888 | 0.0 | 86.65 Neigh | 0.0045984 | 0.0045984 | 0.0045984 | 0.0 | 1.21 Comm | 0.010606 | 0.010606 | 0.010606 | 0.0 | 2.79 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.09 Other | | 0.03505 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35430 -516.01689 -516.01689 -29.015873 51.851241 -64.75221 -74.14665 -516.01689 0 35500 -516.01692 -516.01692 -2.5137649 -4.5702688 -3.1527963 0.18177037 -516.01692 0 35600 -516.01692 -516.01692 -0.021096791 -0.18125017 0.10047712 0.017482685 -516.01692 0 35700 -516.01692 -516.01692 0.081165943 0.17835134 0.045755961 0.019390531 -516.01692 0 35800 -516.01692 -516.01692 -0.024431205 -0.03249757 -0.021145159 -0.019650885 -516.01692 0 35829 -516.01692 -516.01692 -0.0011301222 -0.0024541403 -0.0028850738 0.0019488474 -516.01692 0 Loop time of 0.494474 on 1 procs for 399 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.01688697 -516.016919172 -516.016919172 Force two-norm initial, final = 0.0925104 4.20362e-06 Force max component initial, final = 0.0585893 2.27973e-06 Final line search alpha, max atom move = 1 2.27973e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42445 | 0.42445 | 0.42445 | 0.0 | 85.84 Neigh | 0.0089152 | 0.0089152 | 0.0089152 | 0.0 | 1.80 Comm | 0.014202 | 0.014202 | 0.014202 | 0.0 | 2.87 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.09 Other | | 0.04635 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35829 -516.02457 -516.02457 -27.672165 55.364446 -66.231745 -72.149195 -516.02457 0 35900 -516.02461 -516.02461 0.017889901 0.033054061 0.80627113 -0.78565549 -516.02461 0 36000 -516.02461 -516.02461 0.010656272 -0.0045991348 -0.085550724 0.12211867 -516.02461 0 36100 -516.02461 -516.02461 0.0025030021 0.0068038599 0.01398578 -0.013280634 -516.02461 0 36200 -516.02461 -516.02461 -4.2059608e-06 0.00045470517 -0.000479485 1.2161946e-05 -516.02461 0 36277 -516.02461 -516.02461 3.3861497e-09 2.9448792e-09 -9.4973535e-09 1.6710924e-08 -516.02461 0 Loop time of 0.520078 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 = -516.024574144 -516.024605534 -516.024605534 Force two-norm initial, final = 0.0933436 2.33495e-11 Force max component initial, final = 0.0570099 1.32045e-11 Final line search alpha, max atom move = 1 1.32045e-11 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45047 | 0.45047 | 0.45047 | 0.0 | 86.61 Neigh | 0.0064542 | 0.0064542 | 0.0064542 | 0.0 | 1.24 Comm | 0.014661 | 0.014661 | 0.014661 | 0.0 | 2.82 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.10 Other | | 0.04791 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36277 -516.03221 -516.03221 -26.23764 58.767 -67.654952 -69.824969 -516.03221 0 36300 -516.03224 -516.03224 17.139052 21.109855 3.6963688 26.610933 -516.03224 0 36400 -516.03224 -516.03224 0.53582162 0.57964698 2.2233229 -1.195505 -516.03224 0 36500 -516.03224 -516.03224 0.16808986 0.11229301 -0.1561196 0.54809616 -516.03224 0 36600 -516.03224 -516.03224 -0.042505368 -0.21119633 0.055268476 0.028411754 -516.03224 0 36700 -516.03224 -516.03224 -0.0042544952 -0.0056971045 -0.0050197735 -0.0020466076 -516.03224 0 36711 -516.03224 -516.03224 -0.00048723162 -0.00056362567 -0.00047928849 -0.00041878069 -516.03224 0 Loop time of 0.543288 on 1 procs for 434 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 = -516.03221155 -516.032242009 -516.032242009 Force two-norm initial, final = 0.0940435 1.1436e-06 Force max component initial, final = 0.0551723 4.45329e-07 Final line search alpha, max atom move = 1 4.45329e-07 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46902 | 0.46902 | 0.46902 | 0.0 | 86.33 Neigh | 0.0065825 | 0.0065825 | 0.0065825 | 0.0 | 1.21 Comm | 0.015631 | 0.015631 | 0.015631 | 0.0 | 2.88 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.09 Other | | 0.05144 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 36711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36711 -516.03976 -516.03976 -24.503988 62.070743 -68.890699 -66.692008 -516.03976 0 36800 -516.03979 -516.03979 -2.238093 -0.29485116 -2.3505094 -4.0689184 -516.03979 0 36900 -516.03979 -516.03979 -0.37629892 -0.081134549 -0.45724394 -0.59051828 -516.03979 0 37000 -516.03979 -516.03979 0.16096523 0.26212275 0.11270787 0.10806508 -516.03979 0 37100 -516.03979 -516.03979 -0.0014647152 0.0050268366 -0.0048249086 -0.0045960736 -516.03979 0 37195 -516.03979 -516.03979 -0.00041211047 -0.0014422095 -0.00017310528 0.0003789834 -516.03979 0 Loop time of 0.585216 on 1 procs for 484 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 = -516.03976019 -516.039789281 -516.039789281 Force two-norm initial, final = 0.0943192 1.19045e-06 Force max component initial, final = 0.0544331 1.13949e-06 Final line search alpha, max atom move = 1 1.13949e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50604 | 0.50604 | 0.50604 | 0.0 | 86.47 Neigh | 0.0072076 | 0.0072076 | 0.0072076 | 0.0 | 1.23 Comm | 0.016476 | 0.016476 | 0.016476 | 0.0 | 2.82 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.09 Other | | 0.05487 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 37195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37195 -516.04718 -516.04718 -22.685597 65.249055 -70.098436 -63.207409 -516.04718 0 37200 -516.0472 -516.0472 -32.955908 -14.903952 -55.30589 -28.657883 -516.0472 0 37300 -516.04721 -516.04721 0.47098339 -0.28844569 1.4819427 0.21945316 -516.04721 0 37400 -516.04721 -516.04721 -0.43724357 -0.53226014 -0.6973075 -0.082163075 -516.04721 0 37500 -516.04721 -516.04721 -0.097128097 -0.20228101 0.060573603 -0.14967688 -516.04721 0 37557 -516.04721 -516.04721 0.019513092 0.032008768 0.010326428 0.016204079 -516.04721 0 Loop time of 0.437882 on 1 procs for 362 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.047179478 -516.047206928 -516.047206928 Force two-norm initial, final = 0.0945055 4.37108e-05 Force max component initial, final = 0.0553865 2.52897e-05 Final line search alpha, max atom move = 1 2.52897e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37883 | 0.37883 | 0.37883 | 0.0 | 86.51 Neigh | 0.0038946 | 0.0038946 | 0.0038946 | 0.0 | 0.89 Comm | 0.012464 | 0.012464 | 0.012464 | 0.0 | 2.85 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.11 Other | | 0.0421 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37557 -516.05443 -516.05443 -20.746691 68.329001 -71.247711 -59.321363 -516.05443 0 37600 -516.05445 -516.05445 -0.27722676 -0.6302629 -0.6263197 0.42490233 -516.05445 0 37700 -516.05445 -516.05445 0.047530148 0.05952692 -0.032431377 0.1154949 -516.05445 0 37800 -516.05445 -516.05445 -0.0035219785 -0.00079236701 -0.0037080082 -0.0060655603 -516.05445 0 37900 -516.05445 -516.05445 0.00084336984 0.00061758239 0.00025053059 0.0016619965 -516.05445 0 37996 -516.05445 -516.05445 4.4712445e-08 3.0640072e-06 2.7583864e-06 -5.6882563e-06 -516.05445 0 Loop time of 0.519351 on 1 procs for 439 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 = -516.054427615 -516.054453384 -516.054453384 Force two-norm initial, final = 0.0945963 5.68624e-09 Force max component initial, final = 0.0562937 4.49439e-09 Final line search alpha, max atom move = 1 4.49439e-09 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45298 | 0.45298 | 0.45298 | 0.0 | 87.22 Neigh | 0.0024037 | 0.0024037 | 0.0024037 | 0.0 | 0.46 Comm | 0.014657 | 0.014657 | 0.014657 | 0.0 | 2.82 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.11 Other | | 0.04868 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 37996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37996 -516.06146 -516.06146 -18.509439 71.24207 -72.193063 -54.577325 -516.06146 0 38000 -516.06148 -516.06148 58.794979 67.475451 35.981351 72.928137 -516.06148 0 38100 -516.06149 -516.06149 -0.26277213 -0.45020972 -0.24668671 -0.091419957 -516.06149 0 38200 -516.06149 -516.06149 0.10311471 0.11411524 -0.0038642301 0.19909313 -516.06149 0 38300 -516.06149 -516.06149 0.047087803 0.038888129 0.05509427 0.047281011 -516.06149 0 38400 -516.06149 -516.06149 -0.00041320023 -0.0005314935 -0.00031021103 -0.00039789616 -516.06149 0 38404 -516.06149 -516.06149 -0.0039476765 -0.0056640721 -0.0020659929 -0.0041129647 -516.06149 0 Loop time of 0.473332 on 1 procs for 408 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 = -516.061462348 -516.061486005 -516.061486005 Force two-norm initial, final = 0.0943179 5.7866e-06 Force max component initial, final = 0.0570398 4.47497e-06 Final line search alpha, max atom move = 1 4.47497e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41402 | 0.41402 | 0.41402 | 0.0 | 87.47 Neigh | 0.001596 | 0.001596 | 0.001596 | 0.0 | 0.34 Comm | 0.013 | 0.013 | 0.013 | 0.0 | 2.75 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.10 Other | | 0.04412 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38404 -516.06824 -516.06824 -16.161725 74.032072 -73.089674 -49.427573 -516.06824 0 38500 -516.06826 -516.06826 -0.4772545 -1.8625072 -1.3786221 1.8093658 -516.06826 0 38600 -516.06826 -516.06826 -0.55915693 -0.81568004 -0.70985741 -0.15193333 -516.06826 0 38700 -516.06826 -516.06826 -0.19377779 -0.19870623 -0.26415661 -0.11847052 -516.06826 0 38746 -516.06826 -516.06826 0.077182189 0.10725805 0.15198942 -0.027700904 -516.06826 0 Loop time of 0.420687 on 1 procs for 342 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.068240094 -516.068261514 -516.068261514 Force two-norm initial, final = 0.0940183 0.000161489 Force max component initial, final = 0.058492 0.000120088 Final line search alpha, max atom move = 1 0.000120088 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3633 | 0.3633 | 0.3633 | 0.0 | 86.36 Neigh | 0.0057242 | 0.0057242 | 0.0057242 | 0.0 | 1.36 Comm | 0.011767 | 0.011767 | 0.011767 | 0.0 | 2.80 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.10 Other | | 0.03942 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 38746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38746 -516.07472 -516.07472 -13.524825 76.806468 -73.701698 -43.679245 -516.07472 0 38800 -516.07474 -516.07474 0.058619338 -0.075983802 -0.6648413 0.91668312 -516.07474 0 38900 -516.07474 -516.07474 -0.040108344 0.2401547 -0.60995032 0.24947059 -516.07474 0 39000 -516.07474 -516.07474 -0.046216277 -0.13405372 0.047678613 -0.052273725 -516.07474 0 39100 -516.07474 -516.07474 -0.00015955124 -0.0003902388 -0.0010215207 0.00093310577 -516.07474 0 39200 -516.07474 -516.07474 -5.6902281e-07 3.2054234e-05 3.4599839e-05 -6.8361142e-05 -516.07474 0 39287 -516.07474 -516.07474 -1.2443294e-08 -4.7871205e-08 8.6897943e-09 1.8515283e-09 -516.07474 0 Loop time of 0.655119 on 1 procs for 541 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 = -516.074716746 -516.074735852 -516.074735852 Force two-norm initial, final = 0.0936057 4.60429e-11 Force max component initial, final = 0.0606834 3.78203e-11 Final line search alpha, max atom move = 1 3.78203e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57011 | 0.57011 | 0.57011 | 0.0 | 87.02 Neigh | 0.0036459 | 0.0036459 | 0.0036459 | 0.0 | 0.56 Comm | 0.018424 | 0.018424 | 0.018424 | 0.0 | 2.81 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.10 Other | | 0.06218 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 39287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39287 -516.08085 -516.08085 -10.869397 79.216389 -74.503104 -37.321474 -516.08085 0 39300 -516.08086 -516.08086 -4.4091995 -1.8653583 -4.9662163 -6.3960239 -516.08086 0 39400 -516.08086 -516.08086 0.88148106 1.0255946 0.80326208 0.81558649 -516.08086 0 39500 -516.08086 -516.08086 0.046751516 0.023119339 0.050725693 0.066409515 -516.08086 0 39600 -516.08086 -516.08086 -0.0021151349 -0.00079549933 0.00048301582 -0.0060329213 -516.08086 0 39700 -516.08086 -516.08086 3.5010875e-06 -5.726218e-05 -5.0728457e-05 0.0001184939 -516.08086 0 39705 -516.08086 -516.08086 -9.7705358e-07 -1.360658e-05 4.290672e-06 6.3847474e-06 -516.08086 0 Loop time of 0.487939 on 1 procs for 418 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.080848078 -516.080864722 -516.080864722 Force two-norm initial, final = 0.0931975 4.75964e-08 Force max component initial, final = 0.0625868 1.18428e-08 Final line search alpha, max atom move = 1 1.18428e-08 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42475 | 0.42475 | 0.42475 | 0.0 | 87.05 Neigh | 0.0036116 | 0.0036116 | 0.0036116 | 0.0 | 0.74 Comm | 0.013652 | 0.013652 | 0.013652 | 0.0 | 2.80 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.09 Other | | 0.04536 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 39705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39705 -516.08659 -516.08659 -7.9362351 81.586648 -75.012536 -30.382817 -516.08659 0 39800 -516.0866 -516.0866 -0.099616292 -0.10201223 -0.36196893 0.16513228 -516.0866 0 39900 -516.0866 -516.0866 -0.092188603 -0.24515761 -0.070686981 0.039278784 -516.0866 0 40000 -516.0866 -516.0866 -0.013530549 0.057906629 0.016955317 -0.11545359 -516.0866 0 40006 -516.0866 -516.0866 -0.048432431 -0.054417708 -0.033242978 -0.057636606 -516.0866 0 Loop time of 0.357634 on 1 procs for 301 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 = -516.086589298 -516.086603529 -516.086603529 Force two-norm initial, final = 0.092807 8.20924e-05 Force max component initial, final = 0.0644589 4.5537e-05 Final line search alpha, max atom move = 1 4.5537e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30981 | 0.30981 | 0.30981 | 0.0 | 86.63 Neigh | 0.0041058 | 0.0041058 | 0.0041058 | 0.0 | 1.15 Comm | 0.010057 | 0.010057 | 0.010057 | 0.0 | 2.81 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.09 Other | | 0.03325 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 40006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40006 -516.0919 -516.0919 -4.8262537 83.758097 -75.396608 -22.84025 -516.0919 0 40100 -516.09191 -516.09191 -0.785601 -0.95422767 -1.0279471 -0.37462822 -516.09191 0 40200 -516.09191 -516.09191 -0.054230715 -0.089823466 -0.12902425 0.056155568 -516.09191 0 40300 -516.09191 -516.09191 -0.065205642 -0.030537366 -0.1308108 -0.034268761 -516.09191 0 40377 -516.09191 -516.09191 0.033158765 0.034975339 0.033590148 0.030910809 -516.09191 0 Loop time of 0.452008 on 1 procs for 371 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.091896224 -516.09190805 -516.09190805 Force two-norm initial, final = 0.0925068 4.54989e-05 Force max component initial, final = 0.0661741 2.76315e-05 Final line search alpha, max atom move = 1 2.76315e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39102 | 0.39102 | 0.39102 | 0.0 | 86.51 Neigh | 0.0046365 | 0.0046365 | 0.0046365 | 0.0 | 1.03 Comm | 0.013015 | 0.013015 | 0.013015 | 0.0 | 2.88 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.09 Other | | 0.04284 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 40377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40377 -516.09672 -516.09672 -1.3894567 85.914181 -75.538295 -14.544257 -516.09672 0 40400 -516.09673 -516.09673 1.1290597 -1.7414661 3.9218367 1.2068084 -516.09673 0 40500 -516.09673 -516.09673 0.085432426 0.59927388 -0.16797524 -0.17500136 -516.09673 0 40600 -516.09673 -516.09673 -0.081360284 -0.046168632 -0.16752918 -0.030383038 -516.09673 0 40683 -516.09673 -516.09673 0.012796952 -0.031989511 0.031731384 0.038648984 -516.09673 0 Loop time of 0.367154 on 1 procs for 306 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.096724807 -516.096734425 -516.096734425 Force two-norm initial, final = 0.0924242 5.36354e-05 Force max component initial, final = 0.0678773 3.05351e-05 Final line search alpha, max atom move = 1 3.05351e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32007 | 0.32007 | 0.32007 | 0.0 | 87.17 Neigh | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.34 Comm | 0.010319 | 0.010319 | 0.010319 | 0.0 | 2.81 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.11 Other | | 0.03506 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 40683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40683 -516.10103 -516.10103 2.098021 87.747219 -75.631769 -5.8213873 -516.10103 0 40700 -516.10104 -516.10104 1.352698 -1.5721882 3.0215378 2.6087444 -516.10104 0 40800 -516.10104 -516.10104 -0.0004272173 -0.01012583 0.0030703041 0.0057738742 -516.10104 0 40900 -516.10104 -516.10104 4.7535553e-06 0.0002370482 -0.0005498857 0.00032709816 -516.10104 0 41000 -516.10104 -516.10104 -1.4188923e-05 -8.5217945e-06 -6.901956e-05 3.4974586e-05 -516.10104 0 41100 -516.10104 -516.10104 -1.038448e-06 -8.276457e-07 -6.9806271e-07 -1.5896356e-06 -516.10104 0 41187 -516.10104 -516.10104 -6.1134167e-09 -6.8209119e-09 1.1289423e-08 -2.2808761e-08 -516.10104 0 Loop time of 0.574887 on 1 procs for 504 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 = -516.101032048 -516.101039726 -516.101039726 Force two-norm initial, final = 0.0926287 2.36377e-11 Force max component initial, final = 0.0693253 1.80203e-11 Final line search alpha, max atom move = 1 1.80203e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50328 | 0.50328 | 0.50328 | 0.0 | 87.54 Neigh | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.21 Comm | 0.016002 | 0.016002 | 0.016002 | 0.0 | 2.78 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.10 Other | | 0.05372 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 41187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41187 -516.10478 -516.10478 5.9011011 89.529705 -75.513219 3.6868171 -516.10478 0 41200 -516.10478 -516.10478 -0.41952836 0.67251706 -0.63235156 -1.2987506 -516.10478 0 41300 -516.10478 -516.10478 5.8803674e-05 0.002303756 -0.0003595176 -0.0017678274 -516.10478 0 41311 -516.10478 -516.10478 -0.00051212971 -0.0048547309 -0.0025724941 0.0058908359 -516.10478 0 Loop time of 0.152119 on 1 procs for 124 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.104776249 -516.104782284 -516.104782284 Force two-norm initial, final = 0.0932684 6.56197e-06 Force max component initial, final = 0.0707336 4.65411e-06 Final line search alpha, max atom move = 1 4.65411e-06 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13223 | 0.13223 | 0.13223 | 0.0 | 86.93 Neigh | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.73 Comm | 0.0043061 | 0.0043061 | 0.0043061 | 0.0 | 2.83 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.03 Modify | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.09 Other | | 0.0143 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 41311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41311 -516.10792 -516.10792 9.8674128 91.102762 -75.239722 13.739199 -516.10792 0 41365 -516.10792 -516.10792 -0.032965911 -0.035836478 -0.063858159 0.0007969034 -516.10792 0 Loop time of 0.054975 on 1 procs for 54 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.107917179 -516.107922077 -516.107922077 Force two-norm initial, final = 0.0944169 0.00011869 Force max component initial, final = 0.0719766 5.04541e-05 Final line search alpha, max atom move = 1 5.04541e-05 Iterations, force evaluations = 54 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048543 | 0.048543 | 0.048543 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015278 | 0.0015278 | 0.0015278 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.08 Other | | 0.004859 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 41365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41365 -516.11042 -516.11042 14.014334 92.488226 -74.848469 24.403244 -516.11042 0 41400 -516.11042 -516.11042 -0.45044784 -0.59203028 -0.45465167 -0.30466158 -516.11042 0 41500 -516.11042 -516.11042 0.26032582 0.35216311 0.33207214 0.096742209 -516.11042 0 41600 -516.11042 -516.11042 0.0046121573 0.0021981438 0.099364071 -0.087725742 -516.11042 0 41656 -516.11042 -516.11042 0.0059763182 0.0056789067 0.006587418 0.0056626298 -516.11042 0 Loop time of 0.35931 on 1 procs for 291 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.110416865 -516.110421216 -516.110421216 Force two-norm initial, final = 0.096206 1.0308e-05 Force max component initial, final = 0.0730716 5.20474e-06 Final line search alpha, max atom move = 1 5.20474e-06 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31338 | 0.31338 | 0.31338 | 0.0 | 87.22 Neigh | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.34 Comm | 0.010165 | 0.010165 | 0.010165 | 0.0 | 2.83 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.10 Other | | 0.03414 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 41656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41656 -516.11224 -516.11224 18.391247 93.762157 -74.168347 35.579933 -516.11224 0 41700 -516.11224 -516.11224 0.099749588 -3.1280141 1.0692111 2.3580518 -516.11224 0 41800 -516.11224 -516.11224 0.016129048 0.022809125 0.24860592 -0.2230279 -516.11224 0 41900 -516.11224 -516.11224 0.066422505 0.079556601 0.056836783 0.062874131 -516.11224 0 42000 -516.11224 -516.11224 0.0026907219 -0.005180671 0.020630469 -0.007377632 -516.11224 0 42067 -516.11224 -516.11224 -0.0010502478 -0.0017797615 -0.00064675325 -0.00072422881 -516.11224 0 Loop time of 0.502698 on 1 procs for 411 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.112239968 -516.112244496 -516.112244496 Force two-norm initial, final = 0.0986754 2.40607e-06 Force max component initial, final = 0.0740787 1.40609e-06 Final line search alpha, max atom move = 1 1.40609e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44016 | 0.44016 | 0.44016 | 0.0 | 87.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013927 | 0.013927 | 0.013927 | 0.0 | 2.77 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.10 Other | | 0.04797 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 42067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42067 -516.11335 -516.11335 22.908686 94.805565 -73.379889 47.300383 -516.11335 0 42100 -516.11336 -516.11336 -2.8019318 -6.280521 -1.6801272 -0.44514717 -516.11336 0 42200 -516.11336 -516.11336 -0.96548682 -2.0285697 -1.3795627 0.51167189 -516.11336 0 42300 -516.11336 -516.11336 -0.61069303 -0.74019869 -0.84651949 -0.2453609 -516.11336 0 42400 -516.11336 -516.11336 -0.14562664 -0.18239828 0.078510489 -0.33299212 -516.11336 0 42500 -516.11336 -516.11336 0.052797397 0.044672617 0.046282275 0.067437301 -516.11336 0 42600 -516.11336 -516.11336 -4.2127586e-05 -2.6800029e-05 -2.6193659e-05 -7.338907e-05 -516.11336 0 Loop time of 0.636655 on 1 procs for 533 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.113354092 -516.113359645 -516.113359645 Force two-norm initial, final = 0.101915 9.29882e-08 Force max component initial, final = 0.0749039 5.79831e-08 Final line search alpha, max atom move = 1 5.79831e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55807 | 0.55807 | 0.55807 | 0.0 | 87.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017559 | 0.017559 | 0.017559 | 0.0 | 2.76 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.10 Other | | 0.06028 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 42600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42600 -516.11371 -516.11371 8.3850201 84.016187 -76.290065 17.428939 -516.11371 0 42700 -516.11371 -516.11371 0.052857687 0.25832419 0.12254841 -0.22229954 -516.11371 0 42800 -516.11371 -516.11371 0.0068847523 -0.0098154153 -0.020249554 0.050719227 -516.11371 0 42898 -516.11371 -516.11371 0.00076328351 -0.0034138027 0.0025602843 0.0031433689 -516.11371 0 Loop time of 0.358435 on 1 procs for 298 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 = -516.113710441 -516.113713326 -516.113713326 Force two-norm initial, final = 0.0907277 4.21195e-06 Force max component initial, final = 0.0663804 2.69712e-06 Final line search alpha, max atom move = 1 2.69712e-06 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3139 | 0.3139 | 0.3139 | 0.0 | 87.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010006 | 0.010006 | 0.010006 | 0.0 | 2.79 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.10 Other | | 0.03414 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 42898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42898 -516.11326 -516.11326 -4.8259377 -87.653853 82.516045 -9.3400057 -516.11326 0 42900 -516.11326 -516.11326 -0.0021400819 2.6511403 -3.3807746 0.72321406 -516.11326 0 43000 -516.11326 -516.11326 0.0016404915 0.0087307977 -0.0090948559 0.0052855328 -516.11326 0 43100 -516.11326 -516.11326 0.00013024471 0.00014878157 0.00011431614 0.00012763642 -516.11326 0 43200 -516.11326 -516.11326 1.8506384e-05 5.5273759e-05 -8.1107042e-06 8.3560978e-06 -516.11326 0 43300 -516.11326 -516.11326 1.059059e-08 1.7629227e-08 3.1990535e-08 -1.784799e-08 -516.11326 0 43343 -516.11326 -516.11326 7.8121242e-10 1.2137309e-09 1.2958319e-09 -1.6592557e-10 -516.11326 0 Loop time of 0.538058 on 1 procs for 445 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 = -516.113261596 -516.113264693 -516.113264693 Force two-norm initial, final = 0.0954185 5.84725e-12 Force max component initial, final = 0.0692548 1.14638e-12 Final line search alpha, max atom move = 1 1.14638e-12 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47134 | 0.47134 | 0.47134 | 0.0 | 87.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014958 | 0.014958 | 0.014958 | 0.0 | 2.78 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.10 Other | | 0.05112 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 43343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43343 -516.11197 -516.11197 -7.9602688 -91.701293 81.784335 -13.963849 -516.11197 0 43400 -516.11198 -516.11198 -0.35159003 -0.8682757 0.32033294 -0.50682733 -516.11198 0 43500 -516.11198 -516.11198 -0.11550858 -0.045542728 -0.10762798 -0.19335503 -516.11198 0 43586 -516.11198 -516.11198 -0.044881678 -0.044169023 -0.096941839 0.0064658284 -516.11198 0 Loop time of 0.270193 on 1 procs for 243 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 = -516.111972791 -516.111976638 -516.111976638 Force two-norm initial, final = 0.0978089 8.75747e-05 Force max component initial, final = 0.0724525 7.65893e-05 Final line search alpha, max atom move = 1 7.65893e-05 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23678 | 0.23678 | 0.23678 | 0.0 | 87.63 Neigh | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.41 Comm | 0.0074468 | 0.0074468 | 0.0074468 | 0.0 | 2.76 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.09 Other | | 0.02458 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 43586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43586 -516.10989 -516.10989 -3.6884426 -91.029565 82.368194 -2.4039565 -516.10989 0 43600 -516.10989 -516.10989 -0.82694599 0.089040939 -1.046074 -1.5238049 -516.10989 0 43700 -516.10989 -516.10989 0.0036409796 -0.039959049 0.026305014 0.024576974 -516.10989 0 43794 -516.10989 -516.10989 -0.0007546717 -0.00061428518 -0.00070265791 -0.00094707202 -516.10989 0 Loop time of 0.246968 on 1 procs for 208 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.109888389 -516.109892666 -516.109892666 Force two-norm initial, final = 0.0972359 1.20237e-06 Force max component initial, final = 0.0719214 7.48269e-07 Final line search alpha, max atom move = 1 7.48269e-07 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21668 | 0.21668 | 0.21668 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067582 | 0.0067582 | 0.0067582 | 0.0 | 2.74 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.10 Other | | 0.02325 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 43794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43794 -516.10705 -516.10705 0.50351765 -90.069843 82.971796 8.6086002 -516.10705 0 43800 -516.10705 -516.10705 -1.1554296 -1.0860807 -1.9613505 -0.41885751 -516.10705 0 43890 -516.10705 -516.10705 -0.072474502 -0.11697703 -0.11020166 0.0097551855 -516.10705 0 Loop time of 0.119225 on 1 procs for 96 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 = -516.107047223 -516.107052664 -516.107052664 Force two-norm initial, final = 0.0974156 0.000143704 Force max component initial, final = 0.071163 9.24262e-05 Final line search alpha, max atom move = 1 9.24262e-05 Iterations, force evaluations = 96 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1042 | 0.1042 | 0.1042 | 0.0 | 87.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033057 | 0.0033057 | 0.0033057 | 0.0 | 2.77 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.09 Other | | 0.01159 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 43890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43890 -516.10349 -516.10349 4.4059619 -89.068048 83.197566 19.088368 -516.10349 0 43900 -516.1035 -516.1035 4.4939091 7.1059021 2.9567573 3.4190679 -516.1035 0 44000 -516.1035 -516.1035 -0.025815889 -0.047878187 -0.019393769 -0.010175711 -516.1035 0 44100 -516.1035 -516.1035 -0.0030997773 -0.01780679 0.014768463 -0.0062610056 -516.1035 0 44200 -516.1035 -516.1035 -2.7870372e-06 6.8280873e-05 0.00041422501 -0.000490867 -516.1035 0 44300 -516.1035 -516.1035 -5.5296388e-06 -1.5637657e-05 2.5952951e-05 -2.6904211e-05 -516.1035 0 44341 -516.1035 -516.1035 3.3433114e-07 3.5219377e-07 6.0941273e-07 4.1386928e-08 -516.1035 0 Loop time of 0.548607 on 1 procs for 451 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.103491836 -516.103499043 -516.103499043 Force two-norm initial, final = 0.0981496 5.58634e-10 Force max component initial, final = 0.0703715 4.81471e-10 Final line search alpha, max atom move = 1 4.81471e-10 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47819 | 0.47819 | 0.47819 | 0.0 | 87.16 Neigh | 0.0022714 | 0.0022714 | 0.0022714 | 0.0 | 0.41 Comm | 0.015238 | 0.015238 | 0.015238 | 0.0 | 2.78 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.10 Other | | 0.05227 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44341 -516.09927 -516.09927 8.2592025 -87.63536 83.467382 28.945585 -516.09927 0 44400 -516.09928 -516.09928 -1.0902969 -1.0884613 -1.5577282 -0.62470125 -516.09928 0 44500 -516.09928 -516.09928 0.3340105 0.47440137 0.1655945 0.36203564 -516.09928 0 44600 -516.09928 -516.09928 0.14983754 0.18246386 0.42049933 -0.15345056 -516.09928 0 44700 -516.09928 -516.09928 0.22906172 0.13833498 0.049190506 0.49965967 -516.09928 0 44800 -516.09928 -516.09928 -5.7859114e-07 -1.3765156e-06 -1.4402619e-06 1.0810041e-06 -516.09928 0 44900 -516.09928 -516.09928 -1.1405684e-08 2.2828258e-08 -4.7586759e-08 -9.4585511e-09 -516.09928 0 44981 -516.09928 -516.09928 -4.9098704e-09 -1.1120688e-08 -2.0489578e-08 1.6880654e-08 -516.09928 0 Loop time of 0.761399 on 1 procs for 640 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.099267033 -516.099276515 -516.099276515 Force two-norm initial, final = 0.0993009 2.44115e-11 Force max component initial, final = 0.0692397 1.6188e-11 Final line search alpha, max atom move = 1 1.6188e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66567 | 0.66567 | 0.66567 | 0.0 | 87.43 Neigh | 0.002353 | 0.002353 | 0.002353 | 0.0 | 0.31 Comm | 0.021255 | 0.021255 | 0.021255 | 0.0 | 2.79 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.09 Other | | 0.07129 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44981 -516.09442 -516.09442 11.825704 -86.127445 83.438786 38.165771 -516.09442 0 45000 -516.09443 -516.09443 -1.3683139 -1.5890442 -1.010261 -1.5056364 -516.09443 0 45100 -516.09443 -516.09443 0.080097231 0.065553591 0.097161455 0.077576646 -516.09443 0 45200 -516.09443 -516.09443 5.2173676e-05 0.00027070074 -0.00047993166 0.00036575195 -516.09443 0 45201 -516.09443 -516.09443 4.6783062e-05 2.8019903e-05 0.00015092727 -3.859799e-05 -516.09443 0 Loop time of 0.261967 on 1 procs for 220 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.094419384 -516.094431471 -516.094431471 Force two-norm initial, final = 0.100743 2.55713e-07 Force max component initial, final = 0.0680487 1.19243e-07 Final line search alpha, max atom move = 1 1.19243e-07 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22991 | 0.22991 | 0.22991 | 0.0 | 87.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007129 | 0.007129 | 0.007129 | 0.0 | 2.72 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.02 Modify | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.11 Other | | 0.02457 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 45201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45201 -516.089 -516.089 15.189224 -84.429493 83.239831 46.757334 -516.089 0 45300 -516.08901 -516.08901 -0.11467574 -0.82373689 0.47703254 0.0026771248 -516.08901 0 45400 -516.08901 -516.08901 0.15412599 0.13248162 0.16045361 0.16944275 -516.08901 0 45493 -516.08901 -516.08901 -0.0075558115 0.0050592212 -0.04944359 0.021716934 -516.08901 0 Loop time of 0.353693 on 1 procs for 292 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 = -516.088996514 -516.08901146 -516.08901146 Force two-norm initial, final = 0.102355 5.52128e-05 Force max component initial, final = 0.0667076 3.90642e-05 Final line search alpha, max atom move = 1 3.90642e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3081 | 0.3081 | 0.3081 | 0.0 | 87.11 Neigh | 0.0019901 | 0.0019901 | 0.0019901 | 0.0 | 0.56 Comm | 0.009871 | 0.009871 | 0.009871 | 0.0 | 2.79 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.10 Other | | 0.03333 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45493 -516.08305 -516.08305 18.406278 -82.528349 82.873563 54.873619 -516.08305 0 45500 -516.08306 -516.08306 -1.4540381 -1.6601997 -4.8223016 2.120387 -516.08306 0 45600 -516.08307 -516.08307 0.0072323212 -0.0025576971 0.053749533 -0.029494872 -516.08307 0 45700 -516.08307 -516.08307 0.011440536 0.0089105624 0.023056605 0.0023544402 -516.08307 0 45797 -516.08307 -516.08307 2.7552336e-05 0.00046980648 9.6315384e-05 -0.00048346486 -516.08307 0 Loop time of 0.378631 on 1 procs for 304 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 = -516.083047147 -516.083065119 -516.083065119 Force two-norm initial, final = 0.104083 5.50252e-07 Force max component initial, final = 0.0654789 3.81986e-07 Final line search alpha, max atom move = 1 3.81986e-07 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32954 | 0.32954 | 0.32954 | 0.0 | 87.03 Neigh | 0.0018964 | 0.0018964 | 0.0018964 | 0.0 | 0.50 Comm | 0.010582 | 0.010582 | 0.010582 | 0.0 | 2.79 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.10 Other | | 0.03617 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45797 -516.07662 -516.07662 21.340832 -80.482628 82.383329 62.121797 -516.07662 0 45800 -516.07663 -516.07663 13.141404 -25.042627 -1.9929169 66.459755 -516.07663 0 45900 -516.07664 -516.07664 -1.3867741 -1.5732056 -1.836823 -0.7502937 -516.07664 0 46000 -516.07664 -516.07664 0.1973573 0.37938546 0.17424483 0.038441608 -516.07664 0 46100 -516.07664 -516.07664 -0.0059708664 0.061471674 0.044973302 -0.12435758 -516.07664 0 46200 -516.07664 -516.07664 -0.0083076114 0.011411199 -0.019536971 -0.016797062 -516.07664 0 46300 -516.07664 -516.07664 3.0847467e-06 5.1617672e-06 5.3684105e-06 -1.2759376e-06 -516.07664 0 46400 -516.07664 -516.07664 -1.9086414e-07 -3.8803791e-07 -1.7285902e-07 -1.1695491e-08 -516.07664 0 46446 -516.07664 -516.07664 -1.8297846e-10 1.8245717e-09 1.3755098e-09 -3.7490169e-09 -516.07664 0 Loop time of 0.761438 on 1 procs for 649 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.076620338 -516.076641381 -516.076641381 Force two-norm initial, final = 0.105735 1.10924e-11 Force max component initial, final = 0.0650923 2.96213e-12 Final line search alpha, max atom move = 1 2.96213e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66623 | 0.66623 | 0.66623 | 0.0 | 87.50 Neigh | 0.0012138 | 0.0012138 | 0.0012138 | 0.0 | 0.16 Comm | 0.021204 | 0.021204 | 0.021204 | 0.0 | 2.78 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.10 Other | | 0.07187 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 46446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46446 -516.06977 -516.06977 24.176452 -78.242451 81.776787 68.995019 -516.06977 0 46500 -516.06979 -516.06979 0.009490572 -0.56863714 1.1951061 -0.59799726 -516.06979 0 46600 -516.06979 -516.06979 -0.59177424 -0.43543767 -0.6027327 -0.73715236 -516.06979 0 46700 -516.06979 -516.06979 0.0012485275 -0.060767726 0.018340237 0.046173072 -516.06979 0 46800 -516.06979 -516.06979 0.0026801024 0.0023111673 0.0028717638 0.0028573762 -516.06979 0 46889 -516.06979 -516.06979 -0.00018482818 -0.00018991856 -0.00018271369 -0.0001818523 -516.06979 0 Loop time of 0.508226 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 = -516.069765273 -516.069789453 -516.069789453 Force two-norm initial, final = 0.107407 2.5544e-07 Force max component initial, final = 0.0646139 1.50068e-07 Final line search alpha, max atom move = 1 1.50068e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44419 | 0.44419 | 0.44419 | 0.0 | 87.40 Neigh | 0.0024202 | 0.0024202 | 0.0024202 | 0.0 | 0.48 Comm | 0.014006 | 0.014006 | 0.014006 | 0.0 | 2.76 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.09 Other | | 0.04704 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46889 -516.06253 -516.06253 26.661939 -75.857164 80.916228 74.926753 -516.06253 0 46900 -516.06255 -516.06255 -5.2856893 -4.1402645 -1.6555035 -10.0613 -516.06255 0 47000 -516.06256 -516.06256 0.0067851288 0.0038588777 -0.0062008804 0.022697389 -516.06256 0 47100 -516.06256 -516.06256 0.0095105683 0.0096585887 0.011241905 0.0076312116 -516.06256 0 47200 -516.06256 -516.06256 1.0587375e-06 4.2535032e-06 5.3619805e-05 -5.4697095e-05 -516.06256 0 47210 -516.06256 -516.06256 9.0903219e-06 0.00021715793 0.00029631269 -0.00048619965 -516.06256 0 Loop time of 0.388884 on 1 procs for 321 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.062531206 -516.062558237 -516.062558237 Force two-norm initial, final = 0.108734 4.86654e-07 Force max component initial, final = 0.0639349 3.84161e-07 Final line search alpha, max atom move = 1 3.84161e-07 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33543 | 0.33543 | 0.33543 | 0.0 | 86.25 Neigh | 0.0053496 | 0.0053496 | 0.0053496 | 0.0 | 1.38 Comm | 0.011081 | 0.011081 | 0.011081 | 0.0 | 2.85 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.10 Other | | 0.03656 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47210 -516.05497 -516.05497 29.109921 -73.289494 80.04583 80.573428 -516.05497 0 47300 -516.055 -516.055 0.34789087 0.56142116 -0.10988715 0.5921386 -516.055 0 47400 -516.055 -516.055 -0.018332439 -0.063559352 0.01167475 -0.0031127141 -516.055 0 47500 -516.055 -516.055 0.023303498 0.0035412267 0.056043783 0.010325484 -516.055 0 47600 -516.055 -516.055 0.0029041257 0.010600817 0.0072558337 -0.0091442733 -516.055 0 47653 -516.055 -516.055 2.3915861e-06 0.000296555 -0.00023500879 -5.437145e-05 -516.055 0 Loop time of 0.529884 on 1 procs for 443 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 = -516.054966493 -516.05499637 -516.05499637 Force two-norm initial, final = 0.110072 3.1555e-07 Force max component initial, final = 0.0636651 2.34336e-07 Final line search alpha, max atom move = 1 2.34336e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46126 | 0.46126 | 0.46126 | 0.0 | 87.05 Neigh | 0.0035851 | 0.0035851 | 0.0035851 | 0.0 | 0.68 Comm | 0.014803 | 0.014803 | 0.014803 | 0.0 | 2.79 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.09 Other | | 0.04963 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 47653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47653 -516.04712 -516.04712 31.246349 -70.585493 78.954465 85.370075 -516.04712 0 47700 -516.04715 -516.04715 -14.249393 -9.0524694 -18.386984 -15.308726 -516.04715 0 47800 -516.04715 -516.04715 0.92562122 1.39592 0.65860113 0.7223425 -516.04715 0 47900 -516.04715 -516.04715 -0.25984148 -0.81418558 -0.6659773 0.70063845 -516.04715 0 48000 -516.04715 -516.04715 -0.48535434 -0.47227599 -0.43419995 -0.54958709 -516.04715 0 48100 -516.04715 -516.04715 7.023914e-05 -0.00064088884 0.00039536685 0.0004562394 -516.04715 0 48200 -516.04715 -516.04715 3.2867643e-05 3.4686259e-05 3.179841e-05 3.211826e-05 -516.04715 0 48287 -516.04715 -516.04715 -8.4983837e-08 -3.4776955e-08 -1.1236077e-07 -1.0781379e-07 -516.04715 0 Loop time of 0.775691 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 = -516.047119101 -516.047151547 -516.047151547 Force two-norm initial, final = 0.111011 2.03704e-10 Force max component initial, final = 0.0674563 8.87826e-11 Final line search alpha, max atom move = 1 8.87826e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67183 | 0.67183 | 0.67183 | 0.0 | 86.61 Neigh | 0.0072918 | 0.0072918 | 0.0072918 | 0.0 | 0.94 Comm | 0.022064 | 0.022064 | 0.022064 | 0.0 | 2.84 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.10 Other | | 0.07363 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48287 -516.03904 -516.03904 33.238476 -67.726082 77.775381 89.666129 -516.03904 0 48300 -516.03907 -516.03907 0.83208987 8.7493737 -3.7055596 -2.5475445 -516.03907 0 48400 -516.03907 -516.03907 -0.99455293 -3.7949332 1.6689997 -0.85772529 -516.03907 0 48500 -516.03907 -516.03907 -0.86444878 -1.080384 -1.3568051 -0.15615723 -516.03907 0 48600 -516.03907 -516.03907 0.1660575 0.20956425 0.068974516 0.21963374 -516.03907 0 48700 -516.03907 -516.03907 0.0005685639 0.0016662502 0.0010900885 -0.001050647 -516.03907 0 48780 -516.03907 -516.03907 3.4105699e-05 3.7050313e-05 3.9999764e-05 2.5267019e-05 -516.03907 0 Loop time of 0.606644 on 1 procs for 493 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.039036018 -516.039070736 -516.039070736 Force two-norm initial, final = 0.111748 5.62185e-08 Force max component initial, final = 0.0708523 3.16068e-08 Final line search alpha, max atom move = 1 3.16068e-08 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52197 | 0.52197 | 0.52197 | 0.0 | 86.04 Neigh | 0.0099559 | 0.0099559 | 0.0099559 | 0.0 | 1.64 Comm | 0.017387 | 0.017387 | 0.017387 | 0.0 | 2.87 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.09 Other | | 0.05665 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 48780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48780 -516.03076 -516.03076 35.155189 -64.714667 76.568921 93.611315 -516.03076 0 48800 -516.0308 -516.0308 4.2846509 -1.3323978 9.0705992 5.1157515 -516.0308 0 48900 -516.0308 -516.0308 -1.0705883 -1.7233691 -1.6593148 0.17091918 -516.0308 0 49000 -516.0308 -516.0308 -0.059690189 -1.0945068 0.089826787 0.82560949 -516.0308 0 49100 -516.0308 -516.0308 -0.12879938 -0.016031733 -0.54781878 0.17745236 -516.0308 0 49147 -516.0308 -516.0308 -0.048912318 -0.034869906 -0.057084553 -0.054782494 -516.0308 0 Loop time of 0.446194 on 1 procs for 367 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 = -516.030762832 -516.030799711 -516.030799711 Force two-norm initial, final = 0.11237 8.62813e-05 Force max component initial, final = 0.0739712 4.51078e-05 Final line search alpha, max atom move = 1 4.51078e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38329 | 0.38329 | 0.38329 | 0.0 | 85.90 Neigh | 0.0082819 | 0.0082819 | 0.0082819 | 0.0 | 1.86 Comm | 0.012687 | 0.012687 | 0.012687 | 0.0 | 2.84 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.09 Other | | 0.04144 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 49147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49147 -516.02234 -516.02234 36.677804 -61.628703 75.076414 96.585701 -516.02234 0 49200 -516.02238 -516.02238 -1.68599 -5.2273798 5.0264593 -4.8570494 -516.02238 0 49300 -516.02238 -516.02238 0.34678128 0.98364642 0.88135332 -0.82465591 -516.02238 0 49400 -516.02238 -516.02238 0.30825812 1.0671669 -0.10114433 -0.041248189 -516.02238 0 49500 -516.02238 -516.02238 -0.10478015 0.2942646 0.8906674 -1.4992724 -516.02238 0 49531 -516.02238 -516.02238 -0.0090296928 0.076774616 0.080599029 -0.18446272 -516.02238 0 Loop time of 0.470244 on 1 procs for 384 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 = -516.022344447 -516.022382986 -516.022382986 Force two-norm initial, final = 0.112407 0.000174182 Force max component initial, final = 0.0763231 0.000145763 Final line search alpha, max atom move = 1 0.000145763 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40655 | 0.40655 | 0.40655 | 0.0 | 86.45 Neigh | 0.0058539 | 0.0058539 | 0.0058539 | 0.0 | 1.24 Comm | 0.013293 | 0.013293 | 0.013293 | 0.0 | 2.83 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.09 Other | | 0.04403 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49531 -516.01382 -516.01382 38.165765 -58.260561 73.714577 99.043278 -516.01382 0 49600 -516.01386 -516.01386 0.32456554 2.3015321 -4.4588255 3.1309901 -516.01386 0 49700 -516.01386 -516.01386 -0.92270153 -1.3918221 0.10348315 -1.4797657 -516.01386 0 49800 -516.01386 -516.01386 0.16960432 0.67711895 -0.087391755 -0.080914223 -516.01386 0 49900 -516.01386 -516.01386 -0.0071992415 -0.0084410791 0.0016187913 -0.014775437 -516.01386 0 50000 -516.01386 -516.01386 2.09464e-05 -0.00022150614 -0.00015599115 0.00044033649 -516.01386 0 50100 -516.01386 -516.01386 -7.3819258e-08 1.2313852e-07 -5.7641537e-07 2.3181907e-07 -516.01386 0 50177 -516.01386 -516.01386 2.1331055e-09 -5.2565907e-09 -4.5860502e-10 1.2114512e-08 -516.01386 0 Loop time of 0.791216 on 1 procs for 646 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 = -516.013823912 -516.013863771 -516.013863771 Force two-norm initial, final = 0.112208 2.14639e-11 Force max component initial, final = 0.0782669 9.57316e-12 Final line search alpha, max atom move = 1 9.57316e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68779 | 0.68779 | 0.68779 | 0.0 | 86.93 Neigh | 0.005481 | 0.005481 | 0.005481 | 0.0 | 0.69 Comm | 0.02223 | 0.02223 | 0.02223 | 0.0 | 2.81 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.09 Other | | 0.07484 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 50177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50177 -516.00524 -516.00524 39.577472 -54.942844 72.13457 101.54069 -516.00524 0 50200 -516.00528 -516.00528 0.097128522 -4.3889689 1.9195586 2.7607959 -516.00528 0 50300 -516.00528 -516.00528 -0.052352267 -0.32788688 0.059353897 0.11147618 -516.00528 0 50354 -516.00528 -516.00528 0.0035674733 0.048087873 0.03359836 -0.070983814 -516.00528 0 Loop time of 0.209074 on 1 procs for 177 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.005242748 -516.005283821 -516.005283821 Force two-norm initial, final = 0.112047 7.3427e-05 Force max component initial, final = 0.0802423 5.60943e-05 Final line search alpha, max atom move = 1 5.60943e-05 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17907 | 0.17907 | 0.17907 | 0.0 | 85.65 Neigh | 0.0043218 | 0.0043218 | 0.0043218 | 0.0 | 2.07 Comm | 0.0061266 | 0.0061266 | 0.0061266 | 0.0 | 2.93 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.10 Other | | 0.01929 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50354 -515.99664 -515.99664 40.799865 -51.381697 70.563429 103.21786 -515.99664 0 50400 -515.99668 -515.99668 -4.2219639 -3.9244532 -8.4688355 -0.27260303 -515.99668 0 50500 -515.99668 -515.99668 -0.0503047 -0.045587095 -0.049216955 -0.056110048 -515.99668 0 50600 -515.99668 -515.99668 0.00023466304 -6.5936645e-05 -2.364226e-05 0.00079356803 -515.99668 0 50700 -515.99668 -515.99668 -5.5719401e-07 1.5223895e-06 2.430879e-06 -5.6248506e-06 -515.99668 0 50790 -515.99668 -515.99668 -9.7382527e-09 -1.0799333e-07 -5.1902412e-08 1.3068098e-07 -515.99668 0 Loop time of 0.552834 on 1 procs for 436 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.996641385 -515.996683293 -515.996683293 Force two-norm initial, final = 0.111413 1.47723e-10 Force max component initial, final = 0.0815696 1.03272e-10 Final line search alpha, max atom move = 1 1.03272e-10 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47742 | 0.47742 | 0.47742 | 0.0 | 86.36 Neigh | 0.0057607 | 0.0057607 | 0.0057607 | 0.0 | 1.04 Comm | 0.015768 | 0.015768 | 0.015768 | 0.0 | 2.85 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.10 Other | | 0.05323 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 50790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50790 -515.98806 -515.98806 41.788521 -47.810247 68.794197 104.38161 -515.98806 0 50800 -515.98809 -515.98809 -2.2103701 16.418079 18.984039 -42.033228 -515.98809 0 50900 -515.9881 -515.9881 4.1435066 4.7908626 2.2404991 5.3991582 -515.9881 0 51000 -515.9881 -515.9881 0.14406026 0.12033619 -0.041011258 0.35285586 -515.9881 0 51100 -515.9881 -515.9881 -0.0056755195 -0.0058091026 -0.0076012524 -0.0036162034 -515.9881 0 51152 -515.9881 -515.9881 0.0093926006 0.00082133082 0.0027088364 0.024647635 -515.9881 0 Loop time of 0.427882 on 1 procs for 362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.988058431 -515.988100772 -515.988100772 Force two-norm initial, final = 0.110444 1.96911e-05 Force max component initial, final = 0.0824913 1.94785e-05 Final line search alpha, max atom move = 1 1.94785e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37122 | 0.37122 | 0.37122 | 0.0 | 86.76 Neigh | 0.0040212 | 0.0040212 | 0.0040212 | 0.0 | 0.94 Comm | 0.012074 | 0.012074 | 0.012074 | 0.0 | 2.82 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.10 Other | | 0.04007 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51152 -515.97953 -515.97953 42.670456 -44.082965 67.003548 105.09078 -515.97953 0 51200 -515.97957 -515.97957 1.1792393 2.6448964 4.1147738 -3.2219522 -515.97957 0 51300 -515.97957 -515.97957 -0.0095756512 -0.019554512 -0.016507396 0.0073349539 -515.97957 0 51400 -515.97957 -515.97957 0.00010014603 0.00013344972 8.4959031e-05 8.2029331e-05 -515.97957 0 51468 -515.97957 -515.97957 3.7567951e-06 -1.3777618e-06 8.3526832e-06 4.2954641e-06 -515.97957 0 Loop time of 0.386772 on 1 procs for 316 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 = -515.979530843 -515.979573272 -515.979573272 Force two-norm initial, final = 0.109212 9.39251e-09 Force max component initial, final = 0.0830539 6.60125e-09 Final line search alpha, max atom move = 1 6.60125e-09 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33112 | 0.33112 | 0.33112 | 0.0 | 85.61 Neigh | 0.0073311 | 0.0073311 | 0.0073311 | 0.0 | 1.90 Comm | 0.011299 | 0.011299 | 0.011299 | 0.0 | 2.92 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.10 Other | | 0.03658 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 51468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51468 -515.97109 -515.97109 43.430374 -40.246543 65.16706 105.3706 -515.97109 0 51500 -515.97113 -515.97113 6.7734527 12.357261 5.7035708 2.2595265 -515.97113 0 51600 -515.97114 -515.97114 -0.30983549 -0.62572823 0.065957169 -0.36973541 -515.97114 0 51700 -515.97114 -515.97114 -0.46148947 -0.97192354 -0.0017777273 -0.41076713 -515.97114 0 51800 -515.97114 -515.97114 -0.15606914 -0.038619549 -0.28072065 -0.14886722 -515.97114 0 51900 -515.97114 -515.97114 3.4729562e-05 -2.1611482e-05 0.00018294559 -5.7145428e-05 -515.97114 0 52000 -515.97114 -515.97114 8.8583583e-07 2.8068275e-07 3.8753694e-06 -1.4985446e-06 -515.97114 0 52068 -515.97114 -515.97114 1.5515236e-08 -1.6340121e-07 -1.5413946e-08 2.2536086e-07 -515.97114 0 Loop time of 0.745379 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 = -515.971094001 -515.971136246 -515.971136246 Force two-norm initial, final = 0.107733 2.22566e-10 Force max component initial, final = 0.0832772 1.78108e-10 Final line search alpha, max atom move = 1 1.78108e-10 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64543 | 0.64543 | 0.64543 | 0.0 | 86.59 Neigh | 0.0067575 | 0.0067575 | 0.0067575 | 0.0 | 0.91 Comm | 0.020982 | 0.020982 | 0.020982 | 0.0 | 2.81 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.10 Other | | 0.07133 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 52068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52068 -515.96278 -515.96278 44.153606 -36.277449 63.339595 105.39867 -515.96278 0 52100 -515.96282 -515.96282 -4.9104528 -4.9187519 -6.7695962 -3.0430103 -515.96282 0 52200 -515.96282 -515.96282 0.0019844371 -0.30061212 -0.057456859 0.36402229 -515.96282 0 52300 -515.96282 -515.96282 0.025288061 0.039305651 0.025544578 0.011013953 -515.96282 0 52400 -515.96282 -515.96282 0.00035478613 9.7633755e-05 -0.00063455212 0.0016012768 -515.96282 0 52500 -515.96282 -515.96282 4.1606836e-07 3.802378e-07 3.9750287e-07 4.7046441e-07 -515.96282 0 52568 -515.96282 -515.96282 -3.7078439e-09 2.0210888e-09 -5.6932755e-09 -7.451345e-09 -515.96282 0 Loop time of 0.593118 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.962781593 -515.962823428 -515.962823428 Force two-norm initial, final = 0.106137 1.60084e-11 Force max component initial, final = 0.0833016 5.88912e-12 Final line search alpha, max atom move = 1 5.88912e-12 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51257 | 0.51257 | 0.51257 | 0.0 | 86.42 Neigh | 0.0074406 | 0.0074406 | 0.0074406 | 0.0 | 1.25 Comm | 0.016976 | 0.016976 | 0.016976 | 0.0 | 2.86 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.09 Other | | 0.05551 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 52568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52568 -515.95463 -515.95463 44.73399 -32.220904 61.438132 104.98474 -515.95463 0 52600 -515.95467 -515.95467 -0.96504324 -0.21167987 -1.9024745 -0.7809754 -515.95467 0 52700 -515.95467 -515.95467 -0.016989565 -0.021076694 -0.014813736 -0.015078264 -515.95467 0 52800 -515.95467 -515.95467 0.00010303162 -0.00029629017 0.00012076127 0.00048462376 -515.95467 0 52900 -515.95467 -515.95467 0.0001433107 8.4213295e-05 0.00019031913 0.00015539969 -515.95467 0 53000 -515.95467 -515.95467 2.1149e-08 6.1525417e-08 7.6155428e-09 -5.6939585e-09 -515.95467 0 53052 -515.95467 -515.95467 -4.7263886e-09 2.3452182e-11 -7.0203571e-10 -1.3500582e-08 -515.95467 0 Loop time of 0.583239 on 1 procs for 484 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 = -515.954625806 -515.954666986 -515.954666986 Force two-norm initial, final = 0.104273 1.27288e-11 Force max component initial, final = 0.0829767 1.06704e-11 Final line search alpha, max atom move = 1 1.06704e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50284 | 0.50284 | 0.50284 | 0.0 | 86.22 Neigh | 0.0082319 | 0.0082319 | 0.0082319 | 0.0 | 1.41 Comm | 0.016803 | 0.016803 | 0.016803 | 0.0 | 2.88 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.10 Other | | 0.05469 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 53052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53052 -515.94666 -515.94666 45.207551 -28.058532 59.485603 104.19558 -515.94666 0 53100 -515.9467 -515.9467 -4.4705454 -5.1563882 -4.4484389 -3.8068092 -515.9467 0 53200 -515.9467 -515.9467 -0.0079932014 -0.01592591 -0.024978898 0.016925204 -515.9467 0 53300 -515.9467 -515.9467 -0.00092105635 -0.0029391376 0.0039656956 -0.003789727 -515.9467 0 53400 -515.9467 -515.9467 -3.053894e-06 -3.1839563e-06 -3.6147653e-06 -2.3629604e-06 -515.9467 0 53424 -515.9467 -515.9467 -1.2505368e-05 -2.0139342e-05 -2.8358773e-05 1.098201e-05 -515.9467 0 Loop time of 0.460694 on 1 procs for 372 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 = -515.946657313 -515.94669758 -515.94669758 Force two-norm initial, final = 0.102194 2.89757e-08 Force max component initial, final = 0.0823552 2.24149e-08 Final line search alpha, max atom move = 1 2.24149e-08 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39407 | 0.39407 | 0.39407 | 0.0 | 85.54 Neigh | 0.0091093 | 0.0091093 | 0.0091093 | 0.0 | 1.98 Comm | 0.013467 | 0.013467 | 0.013467 | 0.0 | 2.92 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.09 Other | | 0.04352 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 17 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 : 53424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53424 -515.93891 -515.93891 45.582233 -23.790405 57.498415 103.03869 -515.93891 0 53500 -515.93894 -515.93894 -5.4350661 -3.7061822 -3.22025 -9.3787662 -515.93894 0 53600 -515.93894 -515.93894 -0.091773225 -0.026252483 -0.22982513 -0.019242062 -515.93894 0 53700 -515.93894 -515.93894 -0.02821281 -0.013917684 -0.047786966 -0.02293378 -515.93894 0 53800 -515.93894 -515.93894 -0.005958002 -0.0055517084 -0.0069728156 -0.0053494819 -515.93894 0 53900 -515.93894 -515.93894 -5.8513653e-06 -1.8986001e-06 2.6517317e-07 -1.5920669e-05 -515.93894 0 53957 -515.93894 -515.93894 1.0950293e-08 -7.7304598e-09 1.0552531e-08 3.0028807e-08 -515.93894 0 Loop time of 0.645359 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.938905187 -515.938944299 -515.938944299 Force two-norm initial, final = 0.0999132 4.71093e-11 Force max component initial, final = 0.0814431 2.37351e-11 Final line search alpha, max atom move = 1 2.37351e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55753 | 0.55753 | 0.55753 | 0.0 | 86.39 Neigh | 0.0074062 | 0.0074062 | 0.0074062 | 0.0 | 1.15 Comm | 0.018401 | 0.018401 | 0.018401 | 0.0 | 2.85 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.09 Other | | 0.0613 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 53957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53957 -515.9314 -515.9314 45.864218 -19.418984 55.468312 101.54333 -515.9314 0 54000 -515.93143 -515.93143 -9.8516945 -8.2027695 -9.6134626 -11.738851 -515.93143 0 54100 -515.93143 -515.93143 -0.034165263 -0.13912106 0.010495728 0.026129546 -515.93143 0 54200 -515.93143 -515.93143 0.001881879 0.00060052593 0.0030509765 0.0019941347 -515.93143 0 54268 -515.93143 -515.93143 -6.0898778e-06 6.4807629e-06 -1.2999896e-05 -1.17505e-05 -515.93143 0 Loop time of 0.37964 on 1 procs for 311 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 = -515.931397002 -515.931434796 -515.931434796 Force two-norm initial, final = 0.0974556 6.4688e-08 Force max component initial, final = 0.0802633 1.55265e-08 Final line search alpha, max atom move = 1 1.55265e-08 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32781 | 0.32781 | 0.32781 | 0.0 | 86.35 Neigh | 0.0050068 | 0.0050068 | 0.0050068 | 0.0 | 1.32 Comm | 0.010797 | 0.010797 | 0.010797 | 0.0 | 2.84 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.09 Other | | 0.03561 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54268 -515.92416 -515.92416 46.064236 -14.950041 53.403094 99.739655 -515.92416 0 54300 -515.92419 -515.92419 -7.9620563 -21.856956 2.3886841 -4.4178974 -515.92419 0 54400 -515.9242 -515.9242 -1.2109566 -3.1072608 -0.52283314 -0.0027758945 -515.9242 0 54500 -515.9242 -515.9242 -0.030944756 -0.014547061 -0.019007915 -0.05927929 -515.9242 0 54600 -515.9242 -515.9242 -0.0091357598 -0.0089206056 -0.0064227527 -0.012063921 -515.9242 0 54700 -515.9242 -515.9242 5.9621947e-05 3.3349572e-05 8.8228054e-05 5.7288216e-05 -515.9242 0 54800 -515.9242 -515.9242 5.943103e-08 4.04794e-08 5.9242024e-08 7.8571666e-08 -515.9242 0 54845 -515.9242 -515.9242 -1.644208e-08 1.6701694e-08 -3.8008476e-08 -2.8019458e-08 -515.9242 0 Loop time of 0.705373 on 1 procs for 577 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.924159028 -515.924195338 -515.924195338 Force two-norm initial, final = 0.0948556 4.25733e-11 Force max component initial, final = 0.0788399 3.00447e-11 Final line search alpha, max atom move = 1 3.00447e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61592 | 0.61592 | 0.61592 | 0.0 | 87.32 Neigh | 0.0023477 | 0.0023477 | 0.0023477 | 0.0 | 0.33 Comm | 0.019609 | 0.019609 | 0.019609 | 0.0 | 2.78 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.10 Other | | 0.06664 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54845 -515.91722 -515.91722 46.204973 -10.376955 51.324834 97.66704 -515.91722 0 54900 -515.91725 -515.91725 -7.9102597 -13.402113 -4.013036 -6.3156297 -515.91725 0 55000 -515.91725 -515.91725 0.020056469 -0.073436579 -0.052447611 0.1860536 -515.91725 0 55009 -515.91725 -515.91725 -0.0074139528 -0.0079950853 -0.001396951 -0.012849822 -515.91725 0 Loop time of 0.212928 on 1 procs for 164 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 = -515.917216142 -515.917250807 -515.917250807 Force two-norm initial, final = 0.0921604 2.29909e-05 Force max component initial, final = 0.0772037 1.01575e-05 Final line search alpha, max atom move = 1 1.01575e-05 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18155 | 0.18155 | 0.18155 | 0.0 | 85.26 Neigh | 0.0046124 | 0.0046124 | 0.0046124 | 0.0 | 2.17 Comm | 0.0062351 | 0.0062351 | 0.0062351 | 0.0 | 2.93 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.02 Modify | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.10 Other | | 0.02028 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 55009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55009 -515.91059 -515.91059 46.293534 -5.69973 49.233399 95.346932 -515.91059 0 55100 -515.91062 -515.91062 0.041419005 0.041562394 0.043216252 0.039478369 -515.91062 0 55181 -515.91062 -515.91062 -0.0048109085 -0.0083927125 -0.0058519691 -0.00018804372 -515.91062 0 Loop time of 0.204058 on 1 procs for 172 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.910591842 -515.910624806 -515.910624806 Force two-norm initial, final = 0.0894051 1.14259e-05 Force max component initial, final = 0.0753719 6.63466e-06 Final line search alpha, max atom move = 1 6.63466e-06 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17561 | 0.17561 | 0.17561 | 0.0 | 86.06 Neigh | 0.0040658 | 0.0040658 | 0.0040658 | 0.0 | 1.99 Comm | 0.0057731 | 0.0057731 | 0.0057731 | 0.0 | 2.83 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.10 Other | | 0.01839 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 55181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55181 -515.90431 -515.90431 46.331622 -0.92550408 47.116211 92.804159 -515.90431 0 55200 -515.90434 -515.90434 -1.703412 -1.4038655 -1.4192179 -2.2871525 -515.90434 0 55300 -515.90434 -515.90434 -0.04848456 -0.0016110704 -0.013069853 -0.13077276 -515.90434 0 55400 -515.90434 -515.90434 -0.01827597 0.020406179 0.025797155 -0.10103124 -515.90434 0 55500 -515.90434 -515.90434 0.0038706061 0.0057399803 0.0043849567 0.0014868812 -515.90434 0 55600 -515.90434 -515.90434 0.00017239761 0.0001865228 0.00014301183 0.00018765821 -515.90434 0 55700 -515.90434 -515.90434 -8.9978985e-09 -3.3360161e-10 1.5496927e-08 -4.2157021e-08 -515.90434 0 55701 -515.90434 -515.90434 2.2587275e-08 1.3691496e-08 9.4740193e-09 4.4596311e-08 -515.90434 0 Loop time of 0.635511 on 1 procs for 520 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 = -515.904308647 -515.90433974 -515.90433974 Force two-norm initial, final = 0.0866133 4.99358e-11 Force max component initial, final = 0.0733639 3.52545e-11 Final line search alpha, max atom move = 1 3.52545e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55369 | 0.55369 | 0.55369 | 0.0 | 87.13 Neigh | 0.003423 | 0.003423 | 0.003423 | 0.0 | 0.54 Comm | 0.017767 | 0.017767 | 0.017767 | 0.0 | 2.80 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.09 Other | | 0.0599 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55701 -515.89839 -515.89839 46.34875 3.9787566 45.010124 90.057369 -515.89839 0 55800 -515.89842 -515.89842 0.12152076 1.3530994 -1.2824444 0.29390729 -515.89842 0 55900 -515.89842 -515.89842 0.71789805 1.3661555 -0.060242364 0.84778099 -515.89842 0 56000 -515.89842 -515.89842 0.28597589 0.67759444 0.49809211 -0.31775887 -515.89842 0 56100 -515.89842 -515.89842 -0.016097694 -0.045251676 -0.0064730622 0.0034316562 -515.89842 0 56200 -515.89842 -515.89842 0.00053781049 0.00092628711 -0.00058631611 0.0012734605 -515.89842 0 56300 -515.89842 -515.89842 -3.5448794e-07 1.2899037e-05 -6.2033822e-06 -7.7591183e-06 -515.89842 0 56386 -515.89842 -515.89842 -4.1242409e-07 -4.5373786e-07 -7.8903795e-07 5.5035372e-09 -515.89842 0 Loop time of 0.832187 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 = -515.898387621 -515.898416827 -515.898416827 Force two-norm initial, final = 0.0838461 7.39952e-10 Force max component initial, final = 0.0711945 6.23787e-10 Final line search alpha, max atom move = 1 6.23787e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72687 | 0.72687 | 0.72687 | 0.0 | 87.34 Neigh | 0.002327 | 0.002327 | 0.002327 | 0.0 | 0.28 Comm | 0.023167 | 0.023167 | 0.023167 | 0.0 | 2.78 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.10 Other | | 0.07882 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 56386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56386 -515.89285 -515.89285 46.355085 9.0104973 42.911539 87.143218 -515.89285 0 56400 -515.89287 -515.89287 10.295962 6.1184019 9.1902569 15.579227 -515.89287 0 56500 -515.89288 -515.89288 -0.0081213499 0.045824191 -0.051275009 -0.018913232 -515.89288 0 56600 -515.89288 -515.89288 -0.0042352733 -0.0067542369 -0.0018365656 -0.0041150175 -515.89288 0 56700 -515.89288 -515.89288 1.0121923e-05 4.0138578e-06 1.6608918e-05 9.7429935e-06 -515.89288 0 56741 -515.89288 -515.89288 1.3622431e-05 1.3175389e-05 1.3274034e-05 1.4417869e-05 -515.89288 0 Loop time of 0.428945 on 1 procs for 355 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 = -515.892848897 -515.892876161 -515.892876161 Force two-norm initial, final = 0.0811553 1.87391e-08 Force max component initial, final = 0.0688927 1.13984e-08 Final line search alpha, max atom move = 1 1.13984e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37186 | 0.37186 | 0.37186 | 0.0 | 86.69 Neigh | 0.0041869 | 0.0041869 | 0.0041869 | 0.0 | 0.98 Comm | 0.012327 | 0.012327 | 0.012327 | 0.0 | 2.87 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.09 Other | | 0.04007 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 56741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56741 -515.88771 -515.88771 46.32841 14.14143 40.80198 84.04182 -515.88771 0 56800 -515.88774 -515.88774 -0.55422361 -1.6639673 -0.31405489 0.31535138 -515.88774 0 56900 -515.88774 -515.88774 0.099290082 0.13102017 0.11313042 0.053719653 -515.88774 0 57000 -515.88774 -515.88774 0.037696141 0.039549118 0.03500769 0.038531616 -515.88774 0 57054 -515.88774 -515.88774 -0.034268368 -0.04731539 -0.059228265 0.0037385529 -515.88774 0 Loop time of 0.39058 on 1 procs for 313 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 = -515.887711502 -515.887736824 -515.887736824 Force two-norm initial, final = 0.0785547 6.11803e-05 Force max component initial, final = 0.0664427 4.68266e-05 Final line search alpha, max atom move = 1 4.68266e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33957 | 0.33957 | 0.33957 | 0.0 | 86.94 Neigh | 0.002445 | 0.002445 | 0.002445 | 0.0 | 0.63 Comm | 0.01087 | 0.01087 | 0.01087 | 0.0 | 2.78 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.09 Other | | 0.03728 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 57054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57054 -515.88299 -515.88299 46.246882 19.336506 38.622794 80.781346 -515.88299 0 57100 -515.88302 -515.88302 6.8948604 4.1043026 11.901418 4.6788602 -515.88302 0 57200 -515.88302 -515.88302 -0.057435852 -0.21634471 -0.055304042 0.099341201 -515.88302 0 57300 -515.88302 -515.88302 0.047109325 0.040211355 0.040549677 0.060566942 -515.88302 0 57400 -515.88302 -515.88302 0.0019400035 0.0093330578 -0.0038813768 0.00036832951 -515.88302 0 57407 -515.88302 -515.88302 -0.00035712934 -0.01325548 -0.0057853702 0.017969462 -515.88302 0 Loop time of 0.422872 on 1 procs for 353 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.882993555 -515.883016968 -515.883016968 Force two-norm initial, final = 0.076081 1.85513e-05 Force max component initial, final = 0.0638668 1.4207e-05 Final line search alpha, max atom move = 1 1.4207e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3656 | 0.3656 | 0.3656 | 0.0 | 86.46 Neigh | 0.0054624 | 0.0054624 | 0.0054624 | 0.0 | 1.29 Comm | 0.011978 | 0.011978 | 0.011978 | 0.0 | 2.83 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.10 Other | | 0.03928 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 9 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 : 57407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57407 -515.87871 -515.87871 46.245673 24.76012 36.570927 77.405973 -515.87871 0 57500 -515.87873 -515.87873 0.091422507 0.66929346 0.35399435 -0.74902029 -515.87873 0 57600 -515.87873 -515.87873 -0.057499866 -0.06984054 -0.072688079 -0.029970979 -515.87873 0 57668 -515.87873 -515.87873 -0.026231608 -0.0066046044 -0.018845454 -0.053244767 -515.87873 0 Loop time of 0.313893 on 1 procs for 261 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 = -515.878712353 -515.878733832 -515.878733832 Force two-norm initial, final = 0.0738959 4.53697e-05 Force max component initial, final = 0.0611999 4.20975e-05 Final line search alpha, max atom move = 1 4.20975e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27062 | 0.27062 | 0.27062 | 0.0 | 86.21 Neigh | 0.0044732 | 0.0044732 | 0.0044732 | 0.0 | 1.43 Comm | 0.0090377 | 0.0090377 | 0.0090377 | 0.0 | 2.88 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.09 Other | | 0.02942 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 57668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57668 -515.87482 -515.87482 22.217781 -23.072909 29.611187 60.115066 -515.87482 0 57700 -515.87484 -515.87484 -0.35690566 3.2024647 4.0925826 -8.3657643 -515.87484 0 57800 -515.87484 -515.87484 0.061794151 0.29817271 -0.078448325 -0.034341933 -515.87484 0 57822 -515.87484 -515.87484 0.0031314677 0.0095512619 -0.00011339869 -4.3459968e-05 -515.87484 0 Loop time of 0.194973 on 1 procs for 154 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.874823064 -515.874836266 -515.874836266 Force two-norm initial, final = 0.0587284 1.82689e-05 Force max component initial, final = 0.0475304 7.55195e-06 Final line search alpha, max atom move = 1 7.55195e-06 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16955 | 0.16955 | 0.16955 | 0.0 | 86.96 Neigh | 0.001265 | 0.001265 | 0.001265 | 0.0 | 0.65 Comm | 0.0053849 | 0.0053849 | 0.0053849 | 0.0 | 2.76 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.10 Other | | 0.01854 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 57822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57822 -515.87121 -515.87121 16.488156 -30.388282 26.425605 53.427144 -515.87121 0 57900 -515.87122 -515.87122 -1.2612631 0.35905763 1.2935921 -5.4364389 -515.87122 0 58000 -515.87122 -515.87122 -0.27961938 -0.41320186 -0.36796362 -0.057692655 -515.87122 0 58100 -515.87122 -515.87122 -0.1660392 -0.38448283 0.0011295867 -0.11476435 -515.87122 0 58200 -515.87122 -515.87122 0.018417868 0.021250465 0.027742774 0.006260364 -515.87122 0 58226 -515.87122 -515.87122 -0.0016850383 -0.0037199285 0.0002627376 -0.001597924 -515.87122 0 Loop time of 0.489497 on 1 procs for 404 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 = -515.871207215 -515.871217795 -515.871217795 Force two-norm initial, final = 0.0551745 6.2705e-06 Force max component initial, final = 0.0422431 2.94129e-06 Final line search alpha, max atom move = 1 2.94129e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42522 | 0.42522 | 0.42522 | 0.0 | 86.87 Neigh | 0.0038979 | 0.0038979 | 0.0038979 | 0.0 | 0.80 Comm | 0.013755 | 0.013755 | 0.013755 | 0.0 | 2.81 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.10 Other | | 0.04605 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 58226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58226 -515.86788 -515.86788 15.179783 -27.740813 24.132788 49.147375 -515.86788 0 58300 -515.86789 -515.86789 -0.15234149 -0.079462674 0.1479157 -0.52547749 -515.86789 0 58400 -515.86789 -515.86789 0.010886944 -0.10249392 -0.029275068 0.16442982 -515.86789 0 58500 -515.86789 -515.86789 -0.033644538 -0.020952136 -0.032103132 -0.047878345 -515.86789 0 58580 -515.86789 -515.86789 -0.00024901703 5.6588619e-05 -0.00056327261 -0.00024036708 -515.86789 0 Loop time of 0.429295 on 1 procs for 354 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 = -515.867876101 -515.867885067 -515.867885067 Force two-norm initial, final = 0.0506331 2.33706e-06 Force max component initial, final = 0.0388597 4.90492e-07 Final line search alpha, max atom move = 1 4.90492e-07 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3739 | 0.3739 | 0.3739 | 0.0 | 87.10 Neigh | 0.0024381 | 0.0024381 | 0.0024381 | 0.0 | 0.57 Comm | 0.011932 | 0.011932 | 0.011932 | 0.0 | 2.78 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.09 Other | | 0.04056 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 58580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58580 -515.86484 -515.86484 13.838454 -25.079624 21.833545 44.76144 -515.86484 0 58600 -515.86485 -515.86485 -1.5103642 -5.2374405 2.7286312 -2.0222833 -515.86485 0 58700 -515.86485 -515.86485 -0.46218756 -0.64133477 -0.016657254 -0.72857065 -515.86485 0 58800 -515.86485 -515.86485 -0.054439515 -0.038624411 -0.075158628 -0.049535507 -515.86485 0 58900 -515.86485 -515.86485 -0.010358693 -0.0019489822 -0.017048737 -0.012078358 -515.86485 0 59000 -515.86485 -515.86485 -3.9146399e-05 3.9304005e-05 2.0343007e-05 -0.00017708621 -515.86485 0 59029 -515.86485 -515.86485 1.3943696e-06 -5.1908642e-06 -2.9722686e-06 1.2346242e-05 -515.86485 0 Loop time of 0.516191 on 1 procs for 449 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 = -515.86483855 -515.864846016 -515.864846016 Force two-norm initial, final = 0.0460145 1.22665e-08 Force max component initial, final = 0.0353921 9.76191e-09 Final line search alpha, max atom move = 1 9.76191e-09 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45108 | 0.45108 | 0.45108 | 0.0 | 87.39 Neigh | 0.0024199 | 0.0024199 | 0.0024199 | 0.0 | 0.47 Comm | 0.0143 | 0.0143 | 0.0143 | 0.0 | 2.77 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.10 Other | | 0.04778 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 59029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59029 -515.8621 -515.8621 12.459773 -22.423806 19.530908 40.272217 -515.8621 0 59100 -515.86211 -515.86211 -0.27837259 -1.608402 0.1437939 0.62949033 -515.86211 0 59200 -515.86211 -515.86211 0.019258012 0.11003107 -0.070714824 0.018457791 -515.86211 0 59208 -515.86211 -515.86211 0.051691715 0.10694154 -0.0011140539 0.049247653 -515.86211 0 Loop time of 0.2307 on 1 procs for 179 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.862101622 -515.8621077 -515.8621077 Force two-norm initial, final = 0.0413287 0.000143944 Force max component initial, final = 0.0318428 8.4559e-05 Final line search alpha, max atom move = 1 8.4559e-05 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20074 | 0.20074 | 0.20074 | 0.0 | 87.01 Neigh | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.51 Comm | 0.0064719 | 0.0064719 | 0.0064719 | 0.0 | 2.81 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.02 Modify | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.10 Other | | 0.02203 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 59208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59208 -515.85967 -515.85967 11.100758 -19.665897 17.225254 35.742918 -515.85967 0 59300 -515.85968 -515.85968 -0.084698543 -0.14599039 0.24662439 -0.35472963 -515.85968 0 59378 -515.85968 -515.85968 -0.0079628224 -0.00871328 -0.0018642689 -0.013310918 -515.85968 0 Loop time of 0.210879 on 1 procs for 170 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.859671492 -515.859676344 -515.859676344 Force two-norm initial, final = 0.0365756 1.67937e-05 Force max component initial, final = 0.0282618 1.05248e-05 Final line search alpha, max atom move = 1 1.05248e-05 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18387 | 0.18387 | 0.18387 | 0.0 | 87.19 Neigh | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.38 Comm | 0.0059564 | 0.0059564 | 0.0059564 | 0.0 | 2.82 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.10 Other | | 0.02002 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 59378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59378 -515.85755 -515.85755 9.6019098 -17.132069 14.916011 31.021788 -515.85755 0 59400 -515.85756 -515.85756 0.46945109 0.69872204 0.44556331 0.26406792 -515.85756 0 59500 -515.85756 -515.85756 -0.013974102 -0.080699676 -0.0033994768 0.042176846 -515.85756 0 59600 -515.85756 -515.85756 -0.0028371137 -0.0067698113 -0.0061111167 0.004369587 -515.85756 0 59691 -515.85756 -515.85756 -9.8041749e-06 -9.0471897e-05 -3.5059716e-05 9.6119089e-05 -515.85756 0 Loop time of 0.400152 on 1 procs for 313 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.857553641 -515.857557346 -515.857557346 Force two-norm initial, final = 0.0317815 1.78741e-07 Force max component initial, final = 0.024529 7.60012e-08 Final line search alpha, max atom move = 1 7.60012e-08 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34877 | 0.34877 | 0.34877 | 0.0 | 87.16 Neigh | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.30 Comm | 0.011195 | 0.011195 | 0.011195 | 0.0 | 2.80 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.10 Other | | 0.03853 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 59691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59691 -515.85575 -515.85575 8.1479459 -14.47568 12.608153 26.311364 -515.85575 0 59700 -515.85575 -515.85575 -5.2783213 -3.9937646 -11.431183 -0.41001612 -515.85575 0 59800 -515.85576 -515.85576 0.39719294 0.49035381 0.40031012 0.30091489 -515.85576 0 59900 -515.85576 -515.85576 0.0057737063 -0.0051745991 0.020411223 0.0020844947 -515.85576 0 59936 -515.85576 -515.85576 0.016843099 0.019786916 0.013188631 0.017553751 -515.85576 0 Loop time of 0.301196 on 1 procs for 245 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.855752609 -515.855755334 -515.855755334 Force two-norm initial, final = 0.0269508 2.78461e-05 Force max component initial, final = 0.0208046 1.56458e-05 Final line search alpha, max atom move = 1 1.56458e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26296 | 0.26296 | 0.26296 | 0.0 | 87.30 Neigh | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.39 Comm | 0.0083387 | 0.0083387 | 0.0083387 | 0.0 | 2.77 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.10 Other | | 0.02834 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 59936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59936 -515.85427 -515.85427 6.6818005 -11.810863 10.309519 21.546745 -515.85427 0 60000 -515.85427 -515.85427 0.030330228 -0.19732444 0.14759475 0.14072037 -515.85427 0 60100 -515.85427 -515.85427 0.020066025 0.020481425 0.015159096 0.024557553 -515.85427 0 60200 -515.85427 -515.85427 0.0012801761 0.00015617813 0.0013229823 0.0023613678 -515.85427 0 60278 -515.85427 -515.85427 0.0019687718 0.0011899811 0.0020767513 0.002639583 -515.85427 0 Loop time of 0.415156 on 1 procs for 342 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.854272275 -515.854274181 -515.854274181 Force two-norm initial, final = 0.0220878 2.82868e-06 Force max component initial, final = 0.0170372 2.08714e-06 Final line search alpha, max atom move = 1 2.08714e-06 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3631 | 0.3631 | 0.3631 | 0.0 | 87.46 Neigh | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.29 Comm | 0.011423 | 0.011423 | 0.011423 | 0.0 | 2.75 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.10 Other | | 0.03894 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60278 -515.85312 -515.85312 5.1640058 -9.1913919 7.9848839 16.698525 -515.85312 0 60300 -515.85312 -515.85312 0.046172937 0.2008806 0.025742912 -0.088104695 -515.85312 0 60400 -515.85312 -515.85312 0.021220199 0.11438536 -0.014997383 -0.035727375 -515.85312 0 60481 -515.85312 -515.85312 -0.0021233779 -0.00027720607 -0.010468023 0.0043750951 -515.85312 0 Loop time of 0.231005 on 1 procs for 203 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 = -515.853115778 -515.853117017 -515.853117017 Force two-norm initial, final = 0.01719 1.00721e-05 Force max component initial, final = 0.0132037 8.27721e-06 Final line search alpha, max atom move = 1 8.27721e-06 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20173 | 0.20173 | 0.20173 | 0.0 | 87.33 Neigh | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.51 Comm | 0.006377 | 0.006377 | 0.006377 | 0.0 | 2.76 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.10 Other | | 0.02144 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60481 -515.85229 -515.85229 3.647173 -6.552649 5.6582826 11.835885 -515.85229 0 60500 -515.85229 -515.85229 2.7824933 1.172468 3.8191587 3.3558533 -515.85229 0 60600 -515.85229 -515.85229 0.00055037246 0.003494086 -0.0031929884 0.0013500198 -515.85229 0 60668 -515.85229 -515.85229 5.517325e-05 -0.00015670028 0.00049365822 -0.00017143819 -515.85229 0 Loop time of 0.229123 on 1 procs for 187 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.852285516 -515.852286256 -515.852286256 Force two-norm initial, final = 0.0122997 4.32879e-07 Force max component initial, final = 0.00935882 3.90343e-07 Final line search alpha, max atom move = 1 3.90343e-07 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19952 | 0.19952 | 0.19952 | 0.0 | 87.08 Neigh | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.53 Comm | 0.0063491 | 0.0063491 | 0.0063491 | 0.0 | 2.77 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.10 Other | | 0.02177 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60668 -515.85178 -515.85178 2.1282768 -3.9138425 3.3548797 6.9437934 -515.85178 0 60700 -515.85178 -515.85178 -0.22328562 0.2606642 -0.058189122 -0.87233192 -515.85178 0 60800 -515.85178 -515.85178 0.00084223474 0.005672711 0.0054565658 -0.0086025726 -515.85178 0 60900 -515.85178 -515.85178 2.093673e-05 0.0051529874 -0.0024248541 -0.0026653232 -515.85178 0 60951 -515.85178 -515.85178 0.00055429804 0.00057930172 0.00010183301 0.00098175937 -515.85178 0 Loop time of 0.337409 on 1 procs for 283 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851783193 -515.851783602 -515.851783602 Force two-norm initial, final = 0.00747354 1.04708e-06 Force max component initial, final = 0.00549057 7.76293e-07 Final line search alpha, max atom move = 1 7.76293e-07 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2961 | 0.2961 | 0.2961 | 0.0 | 87.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091932 | 0.0091932 | 0.0091932 | 0.0 | 2.72 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.10 Other | | 0.03171 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60951 -515.85161 -515.85161 0.60051488 -1.2793739 1.0410316 2.039887 -515.85161 0 61000 -515.85161 -515.85161 -0.041997442 -0.042052418 -0.095359589 0.011419682 -515.85161 0 61100 -515.85161 -515.85161 0.00060223968 0.0014829194 0.00040196961 -7.8169924e-05 -515.85161 0 61200 -515.85161 -515.85161 -1.6316431e-05 -7.4436308e-05 -2.3802838e-05 4.9289852e-05 -515.85161 0 61300 -515.85161 -515.85161 8.595749e-08 -4.9102442e-08 1.06086e-06 -7.5388506e-07 -515.85161 0 61308 -515.85161 -515.85161 -1.9000147e-09 4.068354e-07 6.3830618e-08 -4.7636606e-07 -515.85161 0 Loop time of 0.420668 on 1 procs for 357 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851609818 -515.851610064 -515.851610064 Force two-norm initial, final = 0.00310041 9.07446e-10 Force max component initial, final = 0.00161297 3.76671e-10 Final line search alpha, max atom move = 1 3.76671e-10 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3686 | 0.3686 | 0.3686 | 0.0 | 87.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011689 | 0.011689 | 0.011689 | 0.0 | 2.78 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.10 Other | | 0.03989 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61308 -515.85177 -515.85177 -0.9282941 1.3527795 -1.2709224 -2.8667394 -515.85177 0 61400 -515.85177 -515.85177 -0.023952156 -0.023986615 -0.09818264 0.050312786 -515.85177 0 61426 -515.85177 -515.85177 -0.00042648686 -0.0020382299 -0.0011966943 0.0019554636 -515.85177 0 Loop time of 0.135049 on 1 procs for 118 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 = -515.851765702 -515.851765959 -515.851765959 Force two-norm initial, final = 0.00357823 5.98757e-06 Force max component initial, final = 0.00226678 1.61166e-06 Final line search alpha, max atom move = 1 1.61166e-06 Iterations, force evaluations = 118 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11856 | 0.11856 | 0.11856 | 0.0 | 87.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038073 | 0.0038073 | 0.0038073 | 0.0 | 2.82 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.09 Other | | 0.01253 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61426 -515.85225 -515.85225 -2.4522358 3.9861252 -3.5826808 -7.7601518 -515.85225 0 61500 -515.85225 -515.85225 0.024647773 0.042277416 0.0088523537 0.022813549 -515.85225 0 61600 -515.85225 -515.85225 -0.00070448737 -0.00073373231 -0.00067525778 -0.00070447203 -515.85225 0 61700 -515.85225 -515.85225 2.3595764e-05 2.426631e-05 2.7205012e-05 1.9315969e-05 -515.85225 0 61765 -515.85225 -515.85225 5.0943509e-09 4.9353775e-07 9.7341764e-08 -5.7559646e-07 -515.85225 0 Loop time of 0.410505 on 1 procs for 339 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 = -515.852250474 -515.85225091 -515.85225091 Force two-norm initial, final = 0.00808033 8.79853e-10 Force max component initial, final = 0.00613608 4.55134e-10 Final line search alpha, max atom move = 1 4.55134e-10 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35934 | 0.35934 | 0.35934 | 0.0 | 87.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011495 | 0.011495 | 0.011495 | 0.0 | 2.80 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.10 Other | | 0.03921 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61765 -515.85306 -515.85306 -3.9681837 6.6219935 -5.8898032 -12.636741 -515.85306 0 61800 -515.85306 -515.85306 -0.2212699 -0.23651469 -0.82261681 0.3953218 -515.85306 0 61900 -515.85306 -515.85306 -0.0019248913 -0.0028747949 -0.016194737 0.013294858 -515.85306 0 62000 -515.85306 -515.85306 -0.00047241734 -0.010406017 0.0037259085 0.0052628569 -515.85306 0 62066 -515.85306 -515.85306 -8.4461809e-05 6.8882712e-05 0.0001645408 -0.00048680894 -515.85306 0 Loop time of 0.363619 on 1 procs for 301 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 = -515.853063064 -515.853063852 -515.853063852 Force two-norm initial, final = 0.0129128 9.99233e-07 Force max component initial, final = 0.00999206 3.84928e-07 Final line search alpha, max atom move = 1 3.84928e-07 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31628 | 0.31628 | 0.31628 | 0.0 | 86.98 Neigh | 0.0024576 | 0.0024576 | 0.0024576 | 0.0 | 0.68 Comm | 0.010242 | 0.010242 | 0.010242 | 0.0 | 2.82 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.10 Other | | 0.03422 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62066 -515.8542 -515.8542 -5.4779898 9.2518445 -8.1967997 -17.489014 -515.8542 0 62100 -515.8542 -515.8542 -0.30648594 -0.047161453 -0.35355413 -0.51874225 -515.8542 0 62200 -515.8542 -515.8542 -0.053551105 -0.024600129 -0.080494565 -0.055558621 -515.8542 0 Loop time of 0.171573 on 1 procs for 134 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.854201713 -515.854203019 -515.854203019 Force two-norm initial, final = 0.0177915 8.06633e-05 Force max component initial, final = 0.0138288 6.36479e-05 Final line search alpha, max atom move = 1 6.36479e-05 Iterations, force evaluations = 134 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14792 | 0.14792 | 0.14792 | 0.0 | 86.21 Neigh | 0.0022547 | 0.0022547 | 0.0022547 | 0.0 | 1.31 Comm | 0.0048833 | 0.0048833 | 0.0048833 | 0.0 | 2.85 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.10 Other | | 0.01632 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62200 -515.85566 -515.85566 -7.0269749 11.858446 -10.582288 -22.357083 -515.85566 0 62300 -515.85567 -515.85567 1.4103746 1.3376235 2.4540831 0.43941729 -515.85567 0 62400 -515.85567 -515.85567 0.0063736572 0.031562842 -0.11602972 0.10358785 -515.85567 0 62422 -515.85567 -515.85567 -0.011505634 -0.029753202 -0.012324073 0.0075603721 -515.85567 0 Loop time of 0.272091 on 1 procs for 222 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.855663949 -515.855665938 -515.855665938 Force two-norm initial, final = 0.0227159 3.09663e-05 Force max component initial, final = 0.017678 2.35259e-05 Final line search alpha, max atom move = 1 2.35259e-05 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23525 | 0.23525 | 0.23525 | 0.0 | 86.46 Neigh | 0.003118 | 0.003118 | 0.003118 | 0.0 | 1.15 Comm | 0.00769 | 0.00769 | 0.00769 | 0.0 | 2.83 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.10 Other | | 0.02572 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 62422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62422 -515.85745 -515.85745 -8.4632463 14.487532 -12.818524 -27.058747 -515.85745 0 62500 -515.85745 -515.85745 -0.01399639 -0.51638334 0.74668298 -0.27228881 -515.85745 0 62600 -515.85745 -515.85745 -0.065818448 -0.13411217 -0.0070435045 -0.056299669 -515.85745 0 62700 -515.85745 -515.85745 0.015085526 -0.065911525 0.065817297 0.045350807 -515.85745 0 62757 -515.85745 -515.85745 -0.01618882 -0.064671316 0.019198832 -0.0030939749 -515.85745 0 Loop time of 0.404296 on 1 procs for 335 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.857446592 -515.857449414 -515.857449414 Force two-norm initial, final = 0.027508 5.49899e-05 Force max component initial, final = 0.0213955 5.11354e-05 Final line search alpha, max atom move = 1 5.11354e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35144 | 0.35144 | 0.35144 | 0.0 | 86.93 Neigh | 0.0032134 | 0.0032134 | 0.0032134 | 0.0 | 0.79 Comm | 0.011353 | 0.011353 | 0.011353 | 0.0 | 2.81 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.10 Other | | 0.03783 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62757 -515.85955 -515.85955 -9.9279122 17.085481 -15.089937 -31.779281 -515.85955 0 62800 -515.85955 -515.85955 -1.0491782 -0.61461327 -0.33726417 -2.1956571 -515.85955 0 62900 -515.85955 -515.85955 0.1128149 0.22307637 0.10417481 0.011193524 -515.85955 0 63000 -515.85955 -515.85955 -0.0059317271 0.0046360323 -0.14191286 0.11948164 -515.85955 0 63064 -515.85955 -515.85955 -0.046101176 -0.072525042 -0.0053861896 -0.060392296 -515.85955 0 Loop time of 0.366297 on 1 procs for 307 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 = -515.859545689 -515.859549511 -515.859549511 Force two-norm initial, final = 0.0323142 7.69439e-05 Force max component initial, final = 0.0251279 5.73449e-05 Final line search alpha, max atom move = 1 5.73449e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31786 | 0.31786 | 0.31786 | 0.0 | 86.78 Neigh | 0.003691 | 0.003691 | 0.003691 | 0.0 | 1.01 Comm | 0.010221 | 0.010221 | 0.010221 | 0.0 | 2.79 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.09 Other | | 0.03413 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63064 -515.86196 -515.86196 -11.39876 19.706675 -17.416102 -36.486854 -515.86196 0 63100 -515.86196 -515.86196 2.851681 6.6487137 -3.6887538 5.5950832 -515.86196 0 63200 -515.86196 -515.86196 0.0027417251 0.39070264 -0.2939523 -0.08852517 -515.86196 0 63300 -515.86196 -515.86196 -0.11069106 0.071767842 -0.33674848 -0.067092547 -515.86196 0 63400 -515.86196 -515.86196 0.32737924 0.23059482 0.46944246 0.28210043 -515.86196 0 63500 -515.86196 -515.86196 -0.00058059845 0.0039130351 -0.0052502235 -0.00040460694 -515.86196 0 63600 -515.86196 -515.86196 8.5000949e-05 9.9025652e-05 8.2639654e-05 7.3337541e-05 -515.86196 0 63700 -515.86196 -515.86196 -5.602383e-08 4.3061409e-06 -1.7311592e-06 -2.7430532e-06 -515.86196 0 63736 -515.86196 -515.86196 -1.7230098e-06 -3.086718e-07 -8.8547507e-07 -3.9748826e-06 -515.86196 0 Loop time of 0.81479 on 1 procs for 672 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 = -515.861956576 -515.861961534 -515.861961534 Force two-norm initial, final = 0.0371358 3.25758e-09 Force max component initial, final = 0.02885 3.14294e-09 Final line search alpha, max atom move = 1 3.14294e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71055 | 0.71055 | 0.71055 | 0.0 | 87.21 Neigh | 0.0034347 | 0.0034347 | 0.0034347 | 0.0 | 0.42 Comm | 0.022759 | 0.022759 | 0.022759 | 0.0 | 2.79 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.09 Other | | 0.07713 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63736 -515.86467 -515.86467 -12.761033 22.41568 -19.707654 -40.991123 -515.86467 0 63800 -515.86468 -515.86468 2.1293212 3.2305544 0.93648616 2.2209231 -515.86468 0 63900 -515.86468 -515.86468 0.021766897 -0.22252521 0.22055162 0.067274276 -515.86468 0 64000 -515.86468 -515.86468 -0.21680253 -0.20388185 -0.33780566 -0.10872008 -515.86468 0 64100 -515.86468 -515.86468 -0.18990469 -0.23153995 -0.18761888 -0.15055526 -515.86468 0 64200 -515.86468 -515.86468 -1.949246e-06 6.0522127e-05 -5.9784085e-05 -6.5857801e-06 -515.86468 0 64300 -515.86468 -515.86468 -1.1662375e-07 -1.9137145e-07 -5.301167e-08 -1.0548812e-07 -515.86468 0 64315 -515.86468 -515.86468 -5.6927084e-08 -3.2113826e-08 9.1432846e-08 -2.3010027e-07 -515.86468 0 Loop time of 0.687696 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 = -515.864673783 -515.864680008 -515.864680008 Force two-norm initial, final = 0.041848 1.98033e-10 Force max component initial, final = 0.0324113 1.81939e-10 Final line search alpha, max atom move = 1 1.81939e-10 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59992 | 0.59992 | 0.59992 | 0.0 | 87.24 Neigh | 0.0034163 | 0.0034163 | 0.0034163 | 0.0 | 0.50 Comm | 0.019273 | 0.019273 | 0.019273 | 0.0 | 2.80 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.10 Other | | 0.06425 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64315 -515.86769 -515.86769 -14.13233 25.059717 -21.995099 -45.461608 -515.86769 0 64400 -515.8677 -515.8677 0.47642681 1.2389126 -0.79227298 0.98264078 -515.8677 0 64500 -515.8677 -515.8677 -0.0072988006 0.0059283513 0.021093453 -0.048918206 -515.8677 0 64600 -515.8677 -515.8677 -0.001255404 -0.00073117641 -0.0016032823 -0.0014317533 -515.8677 0 64639 -515.8677 -515.8677 -1.2150901e-05 -5.3396729e-06 -1.3875039e-05 -1.723799e-05 -515.8677 0 Loop time of 0.386425 on 1 procs for 324 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 = -515.867691017 -515.867698642 -515.867698642 Force two-norm initial, final = 0.0465121 3.61916e-08 Force max component initial, final = 0.0359457 1.36299e-08 Final line search alpha, max atom move = 1 1.36299e-08 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33451 | 0.33451 | 0.33451 | 0.0 | 86.56 Neigh | 0.0049305 | 0.0049305 | 0.0049305 | 0.0 | 1.28 Comm | 0.010866 | 0.010866 | 0.010866 | 0.0 | 2.81 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.09 Other | | 0.03569 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64639 -515.871 -515.871 -15.466927 27.702096 -24.275317 -49.827562 -515.871 0 64700 -515.87101 -515.87101 -0.063848621 0.72614205 -0.42505621 -0.4926317 -515.87101 0 64800 -515.87101 -515.87101 0.0045462878 0.0039937442 0.001316294 0.0083288252 -515.87101 0 64900 -515.87101 -515.87101 -0.0037302774 -0.0021167263 -0.0025217437 -0.0065523621 -515.87101 0 65000 -515.87101 -515.87101 -5.7003135e-05 -5.8963925e-05 -5.7266606e-05 -5.4778874e-05 -515.87101 0 65100 -515.87101 -515.87101 -2.323775e-08 7.105066e-09 5.0659547e-09 -8.188427e-08 -515.87101 0 65187 -515.87101 -515.87101 4.6269488e-08 5.366918e-08 3.763118e-08 4.7508103e-08 -515.87101 0 Loop time of 0.658195 on 1 procs for 548 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.871001167 -515.87101031 -515.87101031 Force two-norm initial, final = 0.0511039 6.4239e-11 Force max component initial, final = 0.0393974 4.2434e-11 Final line search alpha, max atom move = 1 4.2434e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57118 | 0.57118 | 0.57118 | 0.0 | 86.78 Neigh | 0.0062091 | 0.0062091 | 0.0062091 | 0.0 | 0.94 Comm | 0.01841 | 0.01841 | 0.01841 | 0.0 | 2.80 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.09 Other | | 0.06167 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 65187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65187 -515.8746 -515.8746 -16.754108 30.34896 -26.544516 -54.066767 -515.8746 0 65200 -515.87461 -515.87461 -2.6811326 1.905476 0.85938975 -10.808263 -515.87461 0 65300 -515.87461 -515.87461 -0.083666005 -0.02164073 -0.026133527 -0.20322376 -515.87461 0 65349 -515.87461 -515.87461 -0.070961636 -0.11976865 -0.060901457 -0.032214799 -515.87461 0 Loop time of 0.20646 on 1 procs for 162 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 = -515.874596248 -515.874607009 -515.874607009 Force two-norm initial, final = 0.0556091 0.000117377 Force max component initial, final = 0.0427488 9.46949e-05 Final line search alpha, max atom move = 1 9.46949e-05 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17592 | 0.17592 | 0.17592 | 0.0 | 85.21 Neigh | 0.0052431 | 0.0052431 | 0.0052431 | 0.0 | 2.54 Comm | 0.0059156 | 0.0059156 | 0.0059156 | 0.0 | 2.87 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.09 Other | | 0.01915 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65349 -515.87847 -515.87847 -24.09954 19.473045 -30.096839 -61.674828 -515.87847 0 65400 -515.87848 -515.87848 -1.7050143 -2.109898 -0.41112875 -2.5940163 -515.87848 0 65500 -515.87849 -515.87849 0.41185068 0.25816668 0.49498668 0.48239869 -515.87849 0 65600 -515.87849 -515.87849 0.10454922 -0.067168688 0.049285221 0.33153112 -515.87849 0 65700 -515.87849 -515.87849 0.018060279 0.017583902 0.025771741 0.010825194 -515.87849 0 65800 -515.87849 -515.87849 6.1883318e-06 9.1688497e-06 6.4012347e-06 2.9949109e-06 -515.87849 0 65900 -515.87849 -515.87849 7.1476019e-08 1.0537333e-07 2.3174057e-07 -1.2268585e-07 -515.87849 0 65934 -515.87849 -515.87849 8.4538697e-10 3.7505407e-08 -1.5903256e-08 -1.9065989e-08 -515.87849 0 Loop time of 0.690637 on 1 procs for 585 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.87847139 -515.878485185 -515.878485185 Force two-norm initial, final = 0.0591666 3.64483e-11 Force max component initial, final = 0.0487637 2.96533e-11 Final line search alpha, max atom move = 1 2.96533e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60224 | 0.60224 | 0.60224 | 0.0 | 87.20 Neigh | 0.0040598 | 0.0040598 | 0.0040598 | 0.0 | 0.59 Comm | 0.019079 | 0.019079 | 0.019079 | 0.0 | 2.76 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.10 Other | | 0.06445 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65934 -515.88274 -515.88274 -46.437211 -24.792855 -36.622198 -77.896579 -515.88274 0 66000 -515.88276 -515.88276 2.9952254 1.6576784 7.1729342 0.15506358 -515.88276 0 66100 -515.88276 -515.88276 -0.17756329 0.49372343 0.26648167 -1.292895 -515.88276 0 66200 -515.88276 -515.88276 0.034042169 0.048980592 0.18777773 -0.13463181 -515.88276 0 66300 -515.88276 -515.88276 0.00078121876 -0.00043394975 0.00028490815 0.0024926979 -515.88276 0 66400 -515.88276 -515.88276 1.52442e-06 2.7184378e-06 -3.5682208e-06 5.4230429e-06 -515.88276 0 66473 -515.88276 -515.88276 1.0972241e-09 6.2722846e-08 -4.6918548e-08 -1.2512625e-08 -515.88276 0 Loop time of 0.675874 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.882739053 -515.882760732 -515.882760732 Force two-norm initial, final = 0.0742545 6.83695e-11 Force max component initial, final = 0.0615886 4.95906e-11 Final line search alpha, max atom move = 1 4.95906e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58313 | 0.58313 | 0.58313 | 0.0 | 86.28 Neigh | 0.0093265 | 0.0093265 | 0.0093265 | 0.0 | 1.38 Comm | 0.01905 | 0.01905 | 0.01905 | 0.0 | 2.82 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.09 Other | | 0.06362 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 66473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66473 -515.88745 -515.88745 -46.476387 -19.467299 -38.710486 -81.251375 -515.88745 0 66500 -515.88747 -515.88747 0.16771177 -10.651585 10.749155 0.40556518 -515.88747 0 66600 -515.88747 -515.88747 -0.053718155 0.97144787 1.0153909 -2.1479933 -515.88747 0 66700 -515.88747 -515.88747 0.13285585 0.51412902 -0.35133926 0.23577778 -515.88747 0 66800 -515.88747 -515.88747 0.021119215 0.17460715 0.025246682 -0.13649619 -515.88747 0 66900 -515.88747 -515.88747 0.00027220318 -0.00012068214 -0.0031894402 0.0041267319 -515.88747 0 66908 -515.88747 -515.88747 0.0012421852 0.00053610212 0.0025312434 0.00065921013 -515.88747 0 Loop time of 0.548837 on 1 procs for 435 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.887447917 -515.887471511 -515.887471511 Force two-norm initial, final = 0.0764515 2.61107e-06 Force max component initial, final = 0.0642392 2.0012e-06 Final line search alpha, max atom move = 1 2.0012e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47637 | 0.47637 | 0.47637 | 0.0 | 86.80 Neigh | 0.0036211 | 0.0036211 | 0.0036211 | 0.0 | 0.66 Comm | 0.015477 | 0.015477 | 0.015477 | 0.0 | 2.82 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.09 Other | | 0.05275 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66908 -515.89257 -515.89257 -46.489066 -14.241602 -40.781369 -84.444228 -515.89257 0 67000 -515.8926 -515.8926 -0.059442886 0.11156466 0.27579932 -0.56569264 -515.8926 0 67100 -515.8926 -515.8926 0.03037186 0.034326583 0.016671149 0.040117848 -515.8926 0 67183 -515.8926 -515.8926 5.500537e-05 0.00025269352 -5.5550829e-05 -3.2126584e-05 -515.8926 0 Loop time of 0.325138 on 1 procs for 275 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 = -515.892574683 -515.892600227 -515.892600227 Force two-norm initial, final = 0.0788345 2.07166e-07 Force max component initial, final = 0.0667616 1.99775e-07 Final line search alpha, max atom move = 1 1.99775e-07 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28103 | 0.28103 | 0.28103 | 0.0 | 86.44 Neigh | 0.0044672 | 0.0044672 | 0.0044672 | 0.0 | 1.37 Comm | 0.0090261 | 0.0090261 | 0.0090261 | 0.0 | 2.78 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.09 Other | | 0.03028 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67183 -515.8981 -515.8981 -46.495768 -9.1444173 -42.85813 -87.484756 -515.8981 0 67200 -515.89813 -515.89813 2.7799383 2.5376497 -0.66008777 6.4622528 -515.89813 0 67300 -515.89813 -515.89813 0.41464756 0.25249988 -0.48051003 1.4719528 -515.89813 0 67400 -515.89813 -515.89813 0.0078632538 -0.027219979 0.0039267601 0.04688298 -515.89813 0 67500 -515.89813 -515.89813 -0.024994705 -0.031788297 -0.05745486 0.014259043 -515.89813 0 67600 -515.89813 -515.89813 0.00052732599 0.0005870895 0.0003709762 0.00062391228 -515.89813 0 67700 -515.89813 -515.89813 6.3410099e-08 1.1011238e-06 -1.2295614e-06 3.1866783e-07 -515.89813 0 67747 -515.89813 -515.89813 -2.3170425e-08 -2.639001e-08 -3.5596457e-08 -7.5248078e-09 -515.89813 0 Loop time of 0.676965 on 1 procs for 564 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 = -515.898101202 -515.898128691 -515.898128691 Force two-norm initial, final = 0.0813773 3.64641e-11 Force max component initial, final = 0.0691634 2.81409e-11 Final line search alpha, max atom move = 1 2.81409e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58893 | 0.58893 | 0.58893 | 0.0 | 87.00 Neigh | 0.0047495 | 0.0047495 | 0.0047495 | 0.0 | 0.70 Comm | 0.018937 | 0.018937 | 0.018937 | 0.0 | 2.80 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.09 Other | | 0.06358 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67747 -515.90401 -515.90401 -46.48666 -4.1676817 -44.941471 -90.350827 -515.90401 0 67800 -515.90404 -515.90404 -1.3743271 6.0587101 -1.8366263 -8.3450651 -515.90404 0 67900 -515.90404 -515.90404 0.077711352 0.060690598 0.13756174 0.034881721 -515.90404 0 67983 -515.90404 -515.90404 0.00085035708 -0.00084513349 0.0071179249 -0.0037217202 -515.90404 0 Loop time of 0.277436 on 1 procs for 236 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 = -515.904008314 -515.9040377 -515.9040377 Force two-norm initial, final = 0.0840214 8.59743e-06 Force max component initial, final = 0.0714272 5.62695e-06 Final line search alpha, max atom move = 1 5.62695e-06 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23964 | 0.23964 | 0.23964 | 0.0 | 86.38 Neigh | 0.0040791 | 0.0040791 | 0.0040791 | 0.0 | 1.47 Comm | 0.0078974 | 0.0078974 | 0.0078974 | 0.0 | 2.85 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.10 Other | | 0.0255 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67983 -515.91028 -515.91028 -46.450027 0.69015025 -47.011172 -93.029059 -515.91028 0 68000 -515.9103 -515.9103 2.5899318 2.9607647 3.6820514 1.1269793 -515.9103 0 68100 -515.91031 -515.91031 -0.0096201222 -0.0063584924 -0.0075033272 -0.014998547 -515.91031 0 68109 -515.91031 -515.91031 0.031267941 0.067197311 -0.073085199 0.09969171 -515.91031 0 Loop time of 0.163853 on 1 procs for 126 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 = -515.910275764 -515.910307011 -515.910307011 Force two-norm initial, final = 0.0867161 0.00011671 Force max component initial, final = 0.0735423 7.88092e-05 Final line search alpha, max atom move = 1 7.88092e-05 Iterations, force evaluations = 126 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13765 | 0.13765 | 0.13765 | 0.0 | 84.01 Neigh | 0.0059836 | 0.0059836 | 0.0059836 | 0.0 | 3.65 Comm | 0.0048797 | 0.0048797 | 0.0048797 | 0.0 | 2.98 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.04 Modify | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.09 Other | | 0.01513 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 68109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68109 -515.91688 -515.91688 -46.341309 5.5076755 -49.148705 -95.382897 -515.91688 0 68200 -515.91691 -515.91691 -1.2478116 1.7253313 -2.6161417 -2.8526245 -515.91691 0 68300 -515.91692 -515.91692 -0.15454677 -1.335914 0.70540711 0.16686662 -515.91692 0 68400 -515.91692 -515.91692 0.35229715 0.65612583 0.17999328 0.22077234 -515.91692 0 68500 -515.91692 -515.91692 0.0058832396 0.010740362 0.010305336 -0.0033959793 -515.91692 0 68521 -515.91692 -515.91692 -0.0030964798 0.013496291 -0.021283063 -0.0015026678 -515.91692 0 Loop time of 0.496516 on 1 procs for 412 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.916882244 -515.916915326 -515.916915326 Force two-norm initial, final = 0.0893716 2.0117e-05 Force max component initial, final = 0.0754009 1.6824e-05 Final line search alpha, max atom move = 1 1.6824e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42822 | 0.42822 | 0.42822 | 0.0 | 86.25 Neigh | 0.0068498 | 0.0068498 | 0.0068498 | 0.0 | 1.38 Comm | 0.014175 | 0.014175 | 0.014175 | 0.0 | 2.85 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.09 Other | | 0.04672 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 68521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68521 -515.92381 -515.92381 -46.240105 10.10509 -51.139471 -97.685936 -515.92381 0 68600 -515.92384 -515.92384 -0.40813835 -0.24207102 -0.30864937 -0.67369466 -515.92384 0 68666 -515.92384 -515.92384 0.069004977 0.090330502 0.031662038 0.085022393 -515.92384 0 Loop time of 0.17646 on 1 procs for 145 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.92380538 -515.92384016 -515.92384016 Force two-norm initial, final = 0.0920619 0.000119021 Force max component initial, final = 0.0772192 7.14023e-05 Final line search alpha, max atom move = 1 7.14023e-05 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14779 | 0.14779 | 0.14779 | 0.0 | 83.75 Neigh | 0.0072265 | 0.0072265 | 0.0072265 | 0.0 | 4.10 Comm | 0.0052662 | 0.0052662 | 0.0052662 | 0.0 | 2.98 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.08 Other | | 0.01601 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 68666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68666 -515.93102 -515.93102 -45.992611 14.713933 -53.121626 -99.570141 -515.93102 0 68700 -515.93106 -515.93106 -2.8594341 -1.4543199 -5.0841534 -2.039829 -515.93106 0 68800 -515.93106 -515.93106 -0.054690394 -0.53725964 -0.31602304 0.6892115 -515.93106 0 68900 -515.93106 -515.93106 0.32131398 0.012472083 0.20823751 0.74323233 -515.93106 0 69000 -515.93106 -515.93106 9.3367891e-05 0.022920549 -0.09573706 0.073096615 -515.93106 0 69081 -515.93106 -515.93106 0.0019497647 0.0021043623 0.0018147105 0.0019302215 -515.93106 0 Loop time of 0.513606 on 1 procs for 415 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 = -515.931021431 -515.931057778 -515.931057778 Force two-norm initial, final = 0.0945873 2.75939e-06 Force max component initial, final = 0.0787063 1.66336e-06 Final line search alpha, max atom move = 1 1.66336e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4399 | 0.4399 | 0.4399 | 0.0 | 85.65 Neigh | 0.010026 | 0.010026 | 0.010026 | 0.0 | 1.95 Comm | 0.014804 | 0.014804 | 0.014804 | 0.0 | 2.88 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.09 Other | | 0.0483 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 69081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69081 -515.93851 -515.93851 -45.810282 19.065223 -55.156873 -101.3392 -515.93851 0 69100 -515.93854 -515.93854 -18.264993 -8.3328678 -18.854433 -27.607676 -515.93854 0 69200 -515.93854 -515.93854 -1.0809944 0.28725404 -1.4858946 -2.0443427 -515.93854 0 69300 -515.93854 -515.93854 -0.079809387 0.026470108 -0.085417931 -0.18048034 -515.93854 0 69309 -515.93854 -515.93854 0.063010333 0.085323315 -0.0016061911 0.10531388 -515.93854 0 Loop time of 0.274393 on 1 procs for 228 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 = -515.938505328 -515.938543165 -515.938543165 Force two-norm initial, final = 0.0971215 0.000108533 Force max component initial, final = 0.0801024 8.32443e-05 Final line search alpha, max atom move = 1 8.32443e-05 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23374 | 0.23374 | 0.23374 | 0.0 | 85.19 Neigh | 0.0067627 | 0.0067627 | 0.0067627 | 0.0 | 2.46 Comm | 0.0080197 | 0.0080197 | 0.0080197 | 0.0 | 2.92 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.10 Other | | 0.02552 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 69309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69309 -515.94623 -515.94623 -45.421977 23.486686 -57.137374 -102.61524 -515.94623 0 69400 -515.94627 -515.94627 -1.3356167 -1.0809731 -2.2135981 -0.71227886 -515.94627 0 69500 -515.94627 -515.94627 -0.056711634 0.0099007808 -0.19077895 0.01074327 -515.94627 0 69600 -515.94627 -515.94627 0.015431222 0.023890736 0.012198722 0.010204209 -515.94627 0 69700 -515.94627 -515.94627 0.0013599543 -0.0017659006 0.0031414034 0.0027043601 -515.94627 0 69800 -515.94627 -515.94627 -6.1800736e-08 -6.5352352e-07 -4.1709969e-07 8.85221e-07 -515.94627 0 69875 -515.94627 -515.94627 -4.9202399e-09 -2.8844329e-09 -5.2835254e-09 -6.5927613e-09 -515.94627 0 Loop time of 0.694131 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 = -515.946230837 -515.946269942 -515.946269942 Force two-norm initial, final = 0.0994079 2.22367e-11 Force max component initial, final = 0.0811087 5.26318e-12 Final line search alpha, max atom move = 1 5.26318e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5976 | 0.5976 | 0.5976 | 0.0 | 86.09 Neigh | 0.0099654 | 0.0099654 | 0.0099654 | 0.0 | 1.44 Comm | 0.020055 | 0.020055 | 0.020055 | 0.0 | 2.89 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.09 Other | | 0.06574 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 69875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69875 -515.95417 -515.95417 -45.073027 27.626119 -59.081322 -103.76388 -515.95417 0 69900 -515.95421 -515.95421 -0.67363208 0.8849978 -3.2802611 0.3743671 -515.95421 0 70000 -515.95421 -515.95421 0.12877371 0.13616074 0.24567032 0.0044900688 -515.95421 0 70048 -515.95421 -515.95421 0.031017661 0.0036786805 0.09662889 -0.0072545891 -515.95421 0 Loop time of 0.20142 on 1 procs for 173 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 = -515.954170069 -515.954210288 -515.954210288 Force two-norm initial, final = 0.101632 7.67431e-05 Force max component initial, final = 0.0820143 7.63735e-05 Final line search alpha, max atom move = 1 7.63735e-05 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17141 | 0.17141 | 0.17141 | 0.0 | 85.10 Neigh | 0.0056572 | 0.0056572 | 0.0056572 | 0.0 | 2.81 Comm | 0.0058429 | 0.0058429 | 0.0058429 | 0.0 | 2.90 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.02 Modify | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.09 Other | | 0.01829 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70048 -515.96229 -515.96229 -44.533336 31.769949 -60.890462 -104.4795 -515.96229 0 70100 -515.96233 -515.96233 3.7950069 -1.9866535 0.82585263 12.545822 -515.96233 0 70200 -515.96233 -515.96233 -0.0047682575 -0.019632312 -0.020238038 0.025565578 -515.96233 0 70300 -515.96233 -515.96233 -0.00082451803 -0.0040364833 -0.00067492405 0.0022378533 -515.96233 0 70400 -515.96233 -515.96233 -0.00014408124 0.0005104491 0.0039770859 -0.0049197787 -515.96233 0 70500 -515.96233 -515.96233 4.7063259e-07 7.3854097e-07 2.4202069e-07 4.3133612e-07 -515.96233 0 70582 -515.96233 -515.96233 -2.1265617e-08 -2.8407121e-08 -2.6562289e-08 -8.8274403e-09 -515.96233 0 Loop time of 0.623855 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 = -515.962293848 -515.962334942 -515.962334942 Force two-norm initial, final = 0.103595 3.47694e-11 Force max component initial, final = 0.0825775 2.24512e-11 Final line search alpha, max atom move = 1 2.24512e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53948 | 0.53948 | 0.53948 | 0.0 | 86.47 Neigh | 0.0072334 | 0.0072334 | 0.0072334 | 0.0 | 1.16 Comm | 0.017732 | 0.017732 | 0.017732 | 0.0 | 2.84 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.11 Other | | 0.05861 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 70582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70582 -515.97057 -515.97057 -44.004013 35.793775 -62.88847 -104.91734 -515.97057 0 70600 -515.97061 -515.97061 -19.900146 -10.766004 -44.05575 -4.878684 -515.97061 0 70700 -515.97061 -515.97061 0.90773315 1.9584367 1.3666689 -0.60190616 -515.97061 0 70800 -515.97061 -515.97061 0.094112341 0.1828259 -0.079264705 0.17877583 -515.97061 0 70900 -515.97061 -515.97061 0.013812146 0.01744772 0.023638544 0.00035017451 -515.97061 0 70991 -515.97061 -515.97061 0.00084880798 0.0011371801 0.0011752031 0.00023404073 -515.97061 0 Loop time of 0.507681 on 1 procs for 409 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 = -515.970571383 -515.970613115 -515.970613115 Force two-norm initial, final = 0.105498 1.6574e-06 Force max component initial, final = 0.0829213 9.28807e-07 Final line search alpha, max atom move = 1 9.28807e-07 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43627 | 0.43627 | 0.43627 | 0.0 | 85.93 Neigh | 0.0081186 | 0.0081186 | 0.0081186 | 0.0 | 1.60 Comm | 0.014628 | 0.014628 | 0.014628 | 0.0 | 2.88 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.10 Other | | 0.04807 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 70991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70991 -515.97897 -515.97897 -43.358164 39.707724 -64.762374 -105.01984 -515.97897 0 71000 -515.979 -515.979 42.099217 79.544117 5.1135378 41.639995 -515.979 0 71100 -515.97901 -515.97901 -4.6031034 -6.6802678 -5.7590481 -1.3699944 -515.97901 0 71200 -515.97901 -515.97901 -0.12045343 1.2596402 -0.33272587 -1.2882746 -515.97901 0 71300 -515.97901 -515.97901 0.052472829 0.22221378 0.075687772 -0.14048306 -515.97901 0 71400 -515.97901 -515.97901 -0.003246977 -0.0058835627 -0.0015255874 -0.0023317808 -515.97901 0 71414 -515.97901 -515.97901 -0.0015326873 -0.0014069767 -0.0008173695 -0.0023737157 -515.97901 0 Loop time of 0.523959 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 = -515.978970305 -515.979012453 -515.979012453 Force two-norm initial, final = 0.107181 3.56887e-06 Force max component initial, final = 0.083 1.87602e-06 Final line search alpha, max atom move = 1 1.87602e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45198 | 0.45198 | 0.45198 | 0.0 | 86.26 Neigh | 0.0069029 | 0.0069029 | 0.0069029 | 0.0 | 1.32 Comm | 0.014892 | 0.014892 | 0.014892 | 0.0 | 2.84 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.09 Other | | 0.04958 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 71414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71414 -515.98746 -515.98746 -42.608871 43.52061 -66.595844 -104.75138 -515.98746 0 71500 -515.9875 -515.9875 1.204915 -2.514321 0.22806633 5.9009996 -515.9875 0 71600 -515.9875 -515.9875 -0.45771715 -0.60960045 0.084238695 -0.84778971 -515.9875 0 71700 -515.9875 -515.9875 -0.097784508 -0.17062681 -0.090974348 -0.031752369 -515.9875 0 71800 -515.9875 -515.9875 -0.035955336 -0.030869728 -0.036191711 -0.040804569 -515.9875 0 71900 -515.9875 -515.9875 -3.3125365e-05 -3.2620588e-05 -3.344341e-05 -3.3312097e-05 -515.9875 0 72000 -515.9875 -515.9875 3.5089871e-07 5.1350434e-07 2.4478182e-07 2.9440998e-07 -515.9875 0 72019 -515.9875 -515.9875 9.1974361e-09 8.7277858e-11 -5.1851139e-09 3.2690144e-08 -515.9875 0 Loop time of 0.728067 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 = -515.987456632 -515.987498992 -515.987498992 Force two-norm initial, final = 0.108654 3.74524e-11 Force max component initial, final = 0.0827856 2.58354e-11 Final line search alpha, max atom move = 1 2.58354e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63172 | 0.63172 | 0.63172 | 0.0 | 86.77 Neigh | 0.0064526 | 0.0064526 | 0.0064526 | 0.0 | 0.89 Comm | 0.02059 | 0.02059 | 0.02059 | 0.0 | 2.83 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.09 Other | | 0.06848 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 72019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72019 -515.99599 -515.99599 -41.678986 47.233606 -68.330609 -103.93996 -515.99599 0 72100 -515.99604 -515.99604 0.87724357 0.77686139 0.67348039 1.1813889 -515.99604 0 72200 -515.99604 -515.99604 0.13911595 -0.039942919 0.46732559 -0.010034809 -515.99604 0 72300 -515.99604 -515.99604 0.096858382 0.22793865 -0.079322374 0.14195887 -515.99604 0 72400 -515.99604 -515.99604 0.012338751 0.0056379116 0.021184671 0.010193669 -515.99604 0 72484 -515.99604 -515.99604 -4.8119438e-07 -1.8456833e-06 1.0621865e-06 -6.6008643e-07 -515.99604 0 Loop time of 0.560673 on 1 procs for 465 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.995994939 -515.996037142 -515.996037142 Force two-norm initial, final = 0.109781 1.05752e-08 Force max component initial, final = 0.0821421 2.80715e-09 Final line search alpha, max atom move = 1 2.80715e-09 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48048 | 0.48048 | 0.48048 | 0.0 | 85.70 Neigh | 0.011493 | 0.011493 | 0.011493 | 0.0 | 2.05 Comm | 0.016134 | 0.016134 | 0.016134 | 0.0 | 2.88 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.10 Other | | 0.05193 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 72484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72484 -516.00455 -516.00455 -40.56518 50.843578 -69.961591 -102.57753 -516.00455 0 72500 -516.00459 -516.00459 -15.985267 -20.313742 -8.7192834 -18.922776 -516.00459 0 72600 -516.00459 -516.00459 -0.37674971 -0.90846116 -0.30529335 0.083505368 -516.00459 0 72700 -516.00459 -516.00459 -0.18248094 -0.22553975 -0.43174961 0.10984655 -516.00459 0 72800 -516.00459 -516.00459 -0.42285381 0.18851803 -0.61266225 -0.84441721 -516.00459 0 72900 -516.00459 -516.00459 0.16006952 0.20962956 0.24910745 0.021471548 -516.00459 0 73000 -516.00459 -516.00459 0.0010766512 0.0011711135 0.0005899457 0.0014688943 -516.00459 0 73042 -516.00459 -516.00459 0.00020148846 0.00027314981 3.8316001e-05 0.00029299957 -516.00459 0 Loop time of 0.652723 on 1 procs for 558 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.004548068 -516.004589754 -516.004589754 Force two-norm initial, final = 0.110564 4.55344e-07 Force max component initial, final = 0.0810633 2.31549e-07 Final line search alpha, max atom move = 1 2.31549e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56271 | 0.56271 | 0.56271 | 0.0 | 86.21 Neigh | 0.010329 | 0.010329 | 0.010329 | 0.0 | 1.58 Comm | 0.01863 | 0.01863 | 0.01863 | 0.0 | 2.85 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.09 Other | | 0.06033 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73042 -516.01308 -516.01308 -39.356908 54.341361 -71.566137 -100.84595 -516.01308 0 73100 -516.01312 -516.01312 4.2069347 7.9142057 1.8192541 2.8873442 -516.01312 0 73200 -516.01312 -516.01312 -0.29555035 -0.40486688 -0.13571563 -0.34606852 -516.01312 0 73300 -516.01312 -516.01312 0.054698243 0.034077268 0.066199842 0.063817619 -516.01312 0 73400 -516.01312 -516.01312 0.00027358661 0.02016533 -0.032211579 0.012867009 -516.01312 0 73489 -516.01312 -516.01312 -1.9843302e-06 6.0191095e-06 -1.157439e-05 -3.9770992e-07 -516.01312 0 Loop time of 0.553062 on 1 procs for 447 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.013077238 -516.013118047 -516.013118047 Force two-norm initial, final = 0.111157 1.04225e-08 Force max component initial, final = 0.0796929 9.14655e-09 Final line search alpha, max atom move = 1 9.14655e-09 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47464 | 0.47464 | 0.47464 | 0.0 | 85.82 Neigh | 0.0096629 | 0.0096629 | 0.0096629 | 0.0 | 1.75 Comm | 0.016031 | 0.016031 | 0.016031 | 0.0 | 2.90 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.09 Other | | 0.05215 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 73489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73489 -516.02154 -516.02154 -38.065471 57.708885 -73.144826 -98.760473 -516.02154 0 73500 -516.02158 -516.02158 -23.474908 -54.212688 -14.930326 -1.2817099 -516.02158 0 73600 -516.02158 -516.02158 0.39525385 0.48304609 0.35974509 0.34297036 -516.02158 0 73672 -516.02158 -516.02158 0.00038545769 -0.0037526878 0.00020100302 0.0047080579 -516.02158 0 Loop time of 0.238328 on 1 procs for 183 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 = -516.021541965 -516.021581687 -516.021581687 Force two-norm initial, final = 0.111574 8.82753e-06 Force max component initial, final = 0.0780429 3.72045e-06 Final line search alpha, max atom move = 1 3.72045e-06 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1995 | 0.1995 | 0.1995 | 0.0 | 83.71 Neigh | 0.0093503 | 0.0093503 | 0.0093503 | 0.0 | 3.92 Comm | 0.0071764 | 0.0071764 | 0.0071764 | 0.0 | 3.01 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.10 Other | | 0.02203 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 73672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73672 -516.0299 -516.0299 -36.645311 60.948912 -74.661118 -96.223726 -516.0299 0 73700 -516.02994 -516.02994 -1.4290457 -1.132371 -3.2823204 0.12755434 -516.02994 0 73800 -516.02994 -516.02994 0.019449602 0.0075539282 0.039247287 0.01154759 -516.02994 0 73900 -516.02994 -516.02994 -0.0013194153 -0.00088442209 -0.0022868654 -0.00078695836 -516.02994 0 74000 -516.02994 -516.02994 0.00030337979 0.00068036404 0.00041521831 -0.00018544296 -516.02994 0 74100 -516.02994 -516.02994 -4.1401691e-08 1.5832282e-08 -6.8524562e-08 -7.1512793e-08 -516.02994 0 74158 -516.02994 -516.02994 7.3498936e-09 5.3486472e-09 3.2038785e-08 -1.5337751e-08 -516.02994 0 Loop time of 0.580325 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.029900369 -516.029938753 -516.029938753 Force two-norm initial, final = 0.111747 3.18872e-11 Force max component initial, final = 0.0760366 2.53173e-11 Final line search alpha, max atom move = 1 2.53173e-11 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49983 | 0.49983 | 0.49983 | 0.0 | 86.13 Neigh | 0.0095029 | 0.0095029 | 0.0095029 | 0.0 | 1.64 Comm | 0.016519 | 0.016519 | 0.016519 | 0.0 | 2.85 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.09 Other | | 0.05383 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 74158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74158 -516.03811 -516.03811 -34.901403 64.091031 -75.963438 -92.831802 -516.03811 0 74200 -516.03814 -516.03814 0.93613065 1.6234949 -0.73936307 1.9242601 -516.03814 0 74300 -516.03815 -516.03815 0.018331753 0.026478326 0.1524041 -0.12388717 -516.03815 0 74400 -516.03815 -516.03815 1.0345431e-05 -3.4006271e-05 0.00015958049 -9.4537925e-05 -516.03815 0 74500 -516.03815 -516.03815 -1.3445287e-06 3.1879082e-06 -3.0691068e-06 -4.1523876e-06 -516.03815 0 74600 -516.03815 -516.03815 -3.0073894e-07 -4.3748219e-07 -5.708845e-07 1.0614987e-07 -516.03815 0 74626 -516.03815 -516.03815 2.4793063e-07 2.6897765e-07 3.1974593e-07 1.5506829e-07 -516.03815 0 Loop time of 0.562924 on 1 procs for 468 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.038109273 -516.038145861 -516.038145861 Force two-norm initial, final = 0.111397 3.5397e-10 Force max component initial, final = 0.0733546 2.5266e-10 Final line search alpha, max atom move = 1 2.5266e-10 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48582 | 0.48582 | 0.48582 | 0.0 | 86.30 Neigh | 0.0081358 | 0.0081358 | 0.0081358 | 0.0 | 1.45 Comm | 0.015901 | 0.015901 | 0.015901 | 0.0 | 2.82 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.09 Other | | 0.05243 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 74626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74626 -516.04612 -516.04612 -33.089353 67.092147 -77.254437 -89.105768 -516.04612 0 74700 -516.04616 -516.04616 0.26291826 7.2040738 -0.80071613 -5.6146029 -516.04616 0 74800 -516.04616 -516.04616 -0.014483581 0.15622391 -0.34768559 0.14801094 -516.04616 0 74900 -516.04616 -516.04616 0.0030102033 -0.038933358 -0.035339501 0.083303469 -516.04616 0 75000 -516.04616 -516.04616 -0.0020386644 0.014798235 -0.018425151 -0.002489077 -516.04616 0 75100 -516.04616 -516.04616 1.651032e-07 -1.2397105e-05 -1.1630066e-05 2.4522481e-05 -516.04616 0 75200 -516.04616 -516.04616 2.5079436e-08 4.5333932e-08 -6.8957562e-08 9.8861937e-08 -516.04616 0 75210 -516.04616 -516.04616 1.0711606e-08 1.208025e-08 1.1579611e-08 8.4749576e-09 -516.04616 0 Loop time of 0.720419 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 = -516.046123869 -516.046158331 -516.046158331 Force two-norm initial, final = 0.110932 2.31832e-11 Force max component initial, final = 0.0704088 9.54493e-12 Final line search alpha, max atom move = 1 9.54493e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.621 | 0.621 | 0.621 | 0.0 | 86.20 Neigh | 0.0095525 | 0.0095525 | 0.0095525 | 0.0 | 1.33 Comm | 0.020805 | 0.020805 | 0.020805 | 0.0 | 2.89 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.10 Other | | 0.06825 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 75210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75210 -516.0539 -516.0539 -31.153188 69.94267 -78.482071 -84.920161 -516.0539 0 75300 -516.05393 -516.05393 -0.46111058 0.031521491 -0.40397039 -1.0108828 -516.05393 0 75400 -516.05393 -516.05393 0.11554659 0.1423306 0.10873522 0.095573961 -516.05393 0 75500 -516.05393 -516.05393 0.064103563 0.069439907 0.052409878 0.070460904 -516.05393 0 75600 -516.05393 -516.05393 0.0026674508 -0.0024573382 0.0053838592 0.0050758314 -516.05393 0 75617 -516.05393 -516.05393 -5.9294132e-05 3.9941121e-07 -8.42404e-05 -9.4041408e-05 -516.05393 0 Loop time of 0.486634 on 1 procs for 407 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 = -516.053897978 -516.0539302 -516.0539302 Force two-norm initial, final = 0.11027 6.87933e-07 Force max component initial, final = 0.0671 1.8583e-07 Final line search alpha, max atom move = 1 1.8583e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.417 | 0.417 | 0.417 | 0.0 | 85.69 Neigh | 0.01 | 0.01 | 0.01 | 0.0 | 2.05 Comm | 0.013893 | 0.013893 | 0.013893 | 0.0 | 2.85 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.10 Other | | 0.04517 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75617 -516.06138 -516.06138 -28.87475 72.677864 -79.477776 -79.824339 -516.06138 0 75700 -516.06141 -516.06141 0.16976265 4.7602858 -3.5844236 -0.66657425 -516.06141 0 75800 -516.06141 -516.06141 0.19558691 0.034348304 0.031547934 0.52086449 -516.06141 0 75900 -516.06141 -516.06141 0.011793374 0.046213358 -0.028106936 0.017273699 -516.06141 0 75914 -516.06141 -516.06141 0.010844627 -0.016248177 -0.0042490638 0.053031123 -516.06141 0 Loop time of 0.355715 on 1 procs for 297 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 = -516.061384815 -516.06141435 -516.06141435 Force two-norm initial, final = 0.109139 4.92577e-05 Force max component initial, final = 0.0630723 4.19023e-05 Final line search alpha, max atom move = 1 4.19023e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30621 | 0.30621 | 0.30621 | 0.0 | 86.08 Neigh | 0.0063741 | 0.0063741 | 0.0063741 | 0.0 | 1.79 Comm | 0.01008 | 0.01008 | 0.01008 | 0.0 | 2.83 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.10 Other | | 0.03264 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 75914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75914 -516.06854 -516.06854 -26.506908 75.226025 -80.438107 -74.308642 -516.06854 0 76000 -516.06856 -516.06856 0.81687969 1.2665815 0.31624137 0.86781621 -516.06856 0 76100 -516.06856 -516.06856 0.16279634 -0.0084539288 0.0032809216 0.49356202 -516.06856 0 76199 -516.06856 -516.06856 -0.013011886 -0.0077643778 -0.0043506453 -0.026920634 -516.06856 0 Loop time of 0.341023 on 1 procs for 285 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 = -516.068536161 -516.068562904 -516.068562904 Force two-norm initial, final = 0.107909 2.39947e-05 Force max component initial, final = 0.0635562 2.12708e-05 Final line search alpha, max atom move = 1 2.12708e-05 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29489 | 0.29489 | 0.29489 | 0.0 | 86.47 Neigh | 0.0045178 | 0.0045178 | 0.0045178 | 0.0 | 1.32 Comm | 0.0096376 | 0.0096376 | 0.0096376 | 0.0 | 2.83 Output | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.01 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.10 Other | | 0.0316 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 76199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76199 -516.0753 -516.0753 -23.998729 77.652718 -81.2849 -68.364004 -516.0753 0 76200 -516.07531 -516.07531 28.652351 41.630806 14.675731 29.650516 -516.07531 0 76300 -516.07533 -516.07533 -3.0609017 -5.2671034 -2.0171508 -1.8984509 -516.07533 0 76400 -516.07533 -516.07533 0.27554402 -0.17541124 0.2629482 0.73909509 -516.07533 0 76500 -516.07533 -516.07533 -0.13331242 -0.017329681 -0.13505676 -0.24755083 -516.07533 0 76600 -516.07533 -516.07533 0.0055840212 0.01292501 0.017407423 -0.01358037 -516.07533 0 76700 -516.07533 -516.07533 -4.0164566e-05 -4.0070249e-05 -3.9933752e-05 -4.0489698e-05 -516.07533 0 76800 -516.07533 -516.07533 2.8847727e-07 3.9380303e-07 -1.0385917e-06 1.5102205e-06 -516.07533 0 76882 -516.07533 -516.07533 7.649177e-09 4.7391029e-09 9.2719251e-09 8.9365029e-09 -516.07533 0 Loop time of 0.804806 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 = -516.075303334 -516.075327049 -516.075327049 Force two-norm initial, final = 0.106584 1.35647e-11 Force max component initial, final = 0.0642242 7.32599e-12 Final line search alpha, max atom move = 1 7.32599e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69757 | 0.69757 | 0.69757 | 0.0 | 86.68 Neigh | 0.0084891 | 0.0084891 | 0.0084891 | 0.0 | 1.05 Comm | 0.022682 | 0.022682 | 0.022682 | 0.0 | 2.82 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.10 Other | | 0.07514 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 76882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76882 -516.08164 -516.08164 -21.797265 79.916959 -82.432969 -62.875787 -516.08164 0 76900 -516.08166 -516.08166 -4.8048961 -3.656511 -6.734569 -4.0236082 -516.08166 0 77000 -516.08166 -516.08166 -0.014830846 -0.19711467 0.10264488 0.049977253 -516.08166 0 77100 -516.08166 -516.08166 -0.058149921 -0.080426798 -0.067013065 -0.0270099 -516.08166 0 77200 -516.08166 -516.08166 -0.0015111872 0.0018081958 -0.002172718 -0.0041690394 -516.08166 0 77220 -516.08166 -516.08166 -0.0066399972 0.0032771046 -0.0066569749 -0.016540121 -516.08166 0 Loop time of 0.400514 on 1 procs for 338 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.081637016 -516.081658625 -516.081658625 Force two-norm initial, final = 0.105727 1.48295e-05 Force max component initial, final = 0.0651303 1.30685e-05 Final line search alpha, max atom move = 1 1.30685e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35013 | 0.35013 | 0.35013 | 0.0 | 87.42 Neigh | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.28 Comm | 0.011111 | 0.011111 | 0.011111 | 0.0 | 2.77 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.09 Other | | 0.03771 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77220 -516.08749 -516.08749 -19.014559 82.040065 -83.145909 -55.937833 -516.08749 0 77300 -516.08751 -516.08751 -0.46023434 -0.65517526 -1.820984 1.0954562 -516.08751 0 77400 -516.08751 -516.08751 -0.145084 0.15848668 -0.62161349 0.027874807 -516.08751 0 77500 -516.08751 -516.08751 -0.033734511 0.042485394 -0.057435336 -0.086253593 -516.08751 0 77505 -516.08751 -516.08751 0.02260239 0.064130971 -0.038026534 0.041702733 -516.08751 0 Loop time of 0.344216 on 1 procs for 285 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.087490729 -516.087509231 -516.087509231 Force two-norm initial, final = 0.104289 6.99483e-05 Force max component initial, final = 0.0656926 5.06663e-05 Final line search alpha, max atom move = 1 5.06663e-05 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2974 | 0.2974 | 0.2974 | 0.0 | 86.40 Neigh | 0.0046163 | 0.0046163 | 0.0046163 | 0.0 | 1.34 Comm | 0.0097477 | 0.0097477 | 0.0097477 | 0.0 | 2.83 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.11 Other | | 0.032 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77505 -516.09281 -516.09281 -15.824231 84.044642 -83.599514 -47.917821 -516.09281 0 77600 -516.09283 -516.09283 0.24425525 2.8395932 -2.4204215 0.31359404 -516.09283 0 77700 -516.09283 -516.09283 0.48768511 -0.31138453 0.80571378 0.96872608 -516.09283 0 77800 -516.09283 -516.09283 0.071469506 0.053664066 -0.065732543 0.22647699 -516.09283 0 77890 -516.09283 -516.09283 -0.033493744 -0.04138143 -0.0075710508 -0.05152875 -516.09283 0 Loop time of 0.455818 on 1 procs for 385 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.092813925 -516.092829286 -516.092829286 Force two-norm initial, final = 0.102644 5.38979e-05 Force max component initial, final = 0.0664018 4.0712e-05 Final line search alpha, max atom move = 1 4.0712e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39715 | 0.39715 | 0.39715 | 0.0 | 87.13 Neigh | 0.0024443 | 0.0024443 | 0.0024443 | 0.0 | 0.54 Comm | 0.012882 | 0.012882 | 0.012882 | 0.0 | 2.83 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.09 Other | | 0.04285 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 77890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77890 -516.09756 -516.09756 -12.409087 85.705322 -83.745032 -39.187552 -516.09756 0 77900 -516.09757 -516.09757 2.1495433 -8.1337434 17.9209 -3.3385271 -516.09757 0 78000 -516.09757 -516.09757 -0.8055449 -2.1407665 -0.55546874 0.27960055 -516.09757 0 78100 -516.09757 -516.09757 0.29357036 -0.28733681 0.46485024 0.70319763 -516.09757 0 78200 -516.09757 -516.09757 -0.15993378 -0.097400206 -0.27229232 -0.1101088 -516.09757 0 78300 -516.09757 -516.09757 -0.00015415178 -0.00036852074 -0.0013452548 0.0012513202 -516.09757 0 78400 -516.09757 -516.09757 -1.7972778e-06 4.2854046e-05 -3.2266339e-05 -1.597954e-05 -516.09757 0 78500 -516.09757 -516.09757 -4.2958551e-09 7.1479356e-09 -5.0309835e-09 -1.5004517e-08 -516.09757 0 78537 -516.09757 -516.09757 -6.3783571e-08 -4.5984182e-08 -8.1438499e-08 -6.3928032e-08 -516.09757 0 Loop time of 0.772047 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 = -516.097557144 -516.097569431 -516.097569431 Force two-norm initial, final = 0.100889 8.98308e-11 Force max component initial, final = 0.0677132 6.4344e-11 Final line search alpha, max atom move = 1 6.4344e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67343 | 0.67343 | 0.67343 | 0.0 | 87.23 Neigh | 0.0037282 | 0.0037282 | 0.0037282 | 0.0 | 0.48 Comm | 0.021448 | 0.021448 | 0.021448 | 0.0 | 2.78 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.10 Other | | 0.0725 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 78537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78537 -516.10167 -516.10167 -8.740812 87.319216 -83.779218 -29.762434 -516.10167 0 78600 -516.10168 -516.10168 -0.067507111 0.12196677 0.75684068 -1.0813288 -516.10168 0 78700 -516.10168 -516.10168 -0.29854896 -0.0051850928 -0.37404678 -0.516415 -516.10168 0 78800 -516.10168 -516.10168 -0.10465633 -0.33162295 -0.10526808 0.12292203 -516.10168 0 78900 -516.10168 -516.10168 -0.064399165 -0.043665689 -0.063157058 -0.086374748 -516.10168 0 79000 -516.10168 -516.10168 -9.4531286e-05 -6.9640155e-05 -0.00012599778 -8.7955924e-05 -516.10168 0 79100 -516.10168 -516.10168 9.9755319e-09 1.1357886e-07 -6.4132292e-09 -7.723903e-08 -516.10168 0 79122 -516.10168 -516.10168 9.0791829e-09 2.119565e-08 9.1988945e-10 5.1220087e-09 -516.10168 0 Loop time of 0.694783 on 1 procs for 585 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 = -516.10167193 -516.101681489 -516.101681489 Force two-norm initial, final = 0.0994133 2.25543e-11 Force max component initial, final = 0.0689877 1.6745e-11 Final line search alpha, max atom move = 1 1.6745e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60465 | 0.60465 | 0.60465 | 0.0 | 87.03 Neigh | 0.0049376 | 0.0049376 | 0.0049376 | 0.0 | 0.71 Comm | 0.0195 | 0.0195 | 0.0195 | 0.0 | 2.81 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.09 Other | | 0.06492 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 79122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79122 -516.10511 -516.10511 -4.8585893 88.709846 -83.61443 -19.671184 -516.10511 0 79200 -516.10512 -516.10512 0.047081445 0.057352166 0.045674731 0.038217439 -516.10512 0 79250 -516.10512 -516.10512 0.00021015414 -0.042812462 0.079884282 -0.036441358 -516.10512 0 Loop time of 0.163597 on 1 procs for 128 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.105111364 -516.105118549 -516.105118549 Force two-norm initial, final = 0.0982144 7.73564e-05 Force max component initial, final = 0.0700859 6.31156e-05 Final line search alpha, max atom move = 1 6.31156e-05 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13988 | 0.13988 | 0.13988 | 0.0 | 85.50 Neigh | 0.0037923 | 0.0037923 | 0.0037923 | 0.0 | 2.32 Comm | 0.0046756 | 0.0046756 | 0.0046756 | 0.0 | 2.86 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.09 Other | | 0.01507 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79250 -516.10783 -516.10783 -0.79637777 89.851677 -83.203354 -9.0374565 -516.10783 0 79300 -516.10784 -516.10784 -0.012570128 0.01450761 0.038507868 -0.090725863 -516.10784 0 79375 -516.10784 -516.10784 -0.003840957 0.0074042235 0.0020955857 -0.02102268 -516.10784 0 Loop time of 0.148405 on 1 procs for 125 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 = -516.107830162 -516.10783551 -516.10783551 Force two-norm initial, final = 0.0974131 2.55291e-05 Force max component initial, final = 0.0709878 1.66091e-05 Final line search alpha, max atom move = 1 1.66091e-05 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12956 | 0.12956 | 0.12956 | 0.0 | 87.30 Neigh | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.55 Comm | 0.0040827 | 0.0040827 | 0.0040827 | 0.0 | 2.75 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.10 Other | | 0.01378 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79375 -516.10979 -516.10979 3.4196557 90.870315 -82.785033 2.1736849 -516.10979 0 79400 -516.10979 -516.10979 0.15495388 0.2468136 0.073439041 0.14460901 -516.10979 0 79500 -516.10979 -516.10979 0.0011072975 -0.011892678 0.0077417314 0.0074728388 -516.10979 0 79600 -516.10979 -516.10979 4.3275361e-05 0.00029761031 0.00029429843 -0.00046208266 -516.10979 0 79700 -516.10979 -516.10979 7.1317567e-08 4.3129669e-07 -6.2407475e-07 4.0673076e-07 -516.10979 0 79708 -516.10979 -516.10979 1.330364e-07 -4.0030554e-07 -2.6168359e-07 1.0610983e-06 -516.10979 0 Loop time of 0.387384 on 1 procs for 333 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 = -516.109785551 -516.109789738 -516.109789738 Force two-norm initial, final = 0.0973414 9.7687e-10 Force max component initial, final = 0.0717925 8.38327e-10 Final line search alpha, max atom move = 1 8.38327e-10 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33987 | 0.33987 | 0.33987 | 0.0 | 87.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010798 | 0.010798 | 0.010798 | 0.0 | 2.79 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.09 Other | | 0.03627 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 79708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79708 -516.11094 -516.11094 6.1813531 90.619597 -82.444572 10.369034 -516.11094 0 79800 -516.11094 -516.11094 -0.11761389 -0.084221664 -0.16730239 -0.10131761 -516.11094 0 79897 -516.11094 -516.11094 -0.044992203 -0.15768999 -0.036561736 0.059275118 -516.11094 0 Loop time of 0.212747 on 1 procs for 189 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 = -516.110937687 -516.11094132 -516.11094132 Force two-norm initial, final = 0.0972224 0.000137438 Force max component initial, final = 0.0715945 0.000124579 Final line search alpha, max atom move = 1 0.000124579 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18646 | 0.18646 | 0.18646 | 0.0 | 87.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059264 | 0.0059264 | 0.0059264 | 0.0 | 2.79 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.09 Other | | 0.02014 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 79897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79897 -516.11128 -516.11128 -1.9578109 83.335932 -84.183483 -5.0258818 -516.11128 0 79900 -516.11128 -516.11128 0.046396438 -0.38648809 0.61498093 -0.089303524 -516.11128 0 80000 -516.11128 -516.11128 -0.0093245262 -0.013475492 -0.0046616036 -0.0098364833 -516.11128 0 80100 -516.11128 -516.11128 0.00024152965 -0.0001171502 1.1305211e-05 0.00083043394 -516.11128 0 80113 -516.11128 -516.11128 -7.6960349e-05 -6.9472443e-05 -6.0621e-05 -0.00010078761 -516.11128 0 Loop time of 0.2688 on 1 procs for 216 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.111275769 -516.111278653 -516.111278653 Force two-norm initial, final = 0.0936805 1.10076e-07 Force max component initial, final = 0.0665099 7.96282e-08 Final line search alpha, max atom move = 1 7.96282e-08 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2346 | 0.2346 | 0.2346 | 0.0 | 87.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075216 | 0.0075216 | 0.0075216 | 0.0 | 2.80 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.10 Other | | 0.02635 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:37 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 1 32 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.27393 -514.27393 7947.1703 -1003.3476 -1003.3476 25848.206 -514.27393 0 100 -515.54695 -515.54695 -215.78629 106.98157 -313.581 -440.75944 -515.54695 0 200 -515.55835 -515.55835 50.791464 69.861434 80.709204 1.8037532 -515.55835 0 300 -515.56006 -515.56006 -165.68016 -221.35164 -147.19039 -128.49846 -515.56006 0 400 -515.5602 -515.5602 2.2512167 -14.300828 9.8059256 11.248553 -515.5602 0 500 -515.56022 -515.56022 -1.4335946 -1.7054305 -1.9903726 -0.60498052 -515.56022 0 600 -515.5643 -515.5643 -90.290857 -14.027688 -24.891363 -231.95352 -515.5643 0 700 -515.97113 -515.97113 -148.95017 254.7694 -1120.8352 419.2153 -515.97113 0 800 -516.07666 -516.07666 -85.712117 659.61277 -374.75665 -541.99247 -516.07666 0 900 -516.12043 -516.12043 -103.69379 -21.575694 -18.492427 -271.01324 -516.12043 0 1000 -516.13203 -516.13203 -87.358721 -243.42367 -9.5594766 -9.093019 -516.13203 0 1100 -516.14237 -516.14237 56.401129 -49.991788 61.733469 157.4617 -516.14237 0 1200 -516.15593 -516.15593 38.91515 32.969503 57.098776 26.677171 -516.15593 0 1300 -516.15666 -516.15666 -68.97981 -98.80048 -117.60759 9.468634 -516.15666 0 1400 -516.1569 -516.1569 10.361081 23.458955 -22.265547 29.889835 -516.1569 0 1500 -516.15715 -516.15715 7.859209 14.217409 3.6608611 5.6993571 -516.15715 0 1600 -516.15723 -516.15723 5.9251303 -13.324529 14.2894 16.81052 -516.15723 0 1700 -516.15739 -516.15739 -3.7069133 3.2071552 -18.482162 4.1542665 -516.15739 0 1800 -516.15741 -516.15741 -0.33217554 11.641096 -10.170481 -2.4671417 -516.15741 0 1900 -516.15741 -516.15741 -3.6462492 -11.192818 2.544146 -2.2900753 -516.15741 0 2000 -516.15741 -516.15741 3.5470692 3.3857045 5.3222648 1.9332383 -516.15741 0 2100 -516.15741 -516.15741 0.13673145 -0.05758007 0.40957497 0.058199459 -516.15741 0 2200 -516.15742 -516.15742 0.39405765 -0.026458619 0.18948227 1.0191493 -516.15742 0 2300 -516.15742 -516.15742 -0.23511999 0.48170861 -0.4239303 -0.76313828 -516.15742 0 2400 -516.15742 -516.15742 -0.78981348 -0.83891457 -1.1753891 -0.35513677 -516.15742 0 2500 -516.15742 -516.15742 0.14126398 0.30981794 -0.12796092 0.24193493 -516.15742 0 2600 -516.15742 -516.15742 2.0747701e-05 -0.029701285 0.015665302 0.014098226 -516.15742 0 2700 -516.15742 -516.15742 0.00010437267 0.00010607933 -0.00018958226 0.00039662095 -516.15742 0 2800 -516.15742 -516.15742 2.6038605e-05 0.0001103605 -0.00021722527 0.00018498059 -516.15742 0 2858 -516.15742 -516.15742 5.4605012e-06 -7.8514033e-05 -3.9530813e-05 0.00013442635 -516.15742 0 Loop time of 3.8908 on 1 procs for 2858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.273932251 -516.157415778 -516.157415778 Force two-norm initial, final = 22.7611 1.30364e-07 Force max component initial, final = 20.4055 1.06108e-07 Final line search alpha, max atom move = 1 1.06108e-07 Iterations, force evaluations = 2858 5713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8845 | 2.8845 | 2.8845 | 0.0 | 74.14 Neigh | 0.53724 | 0.53724 | 0.53724 | 0.0 | 13.81 Comm | 0.13744 | 0.13744 | 0.13744 | 0.0 | 3.53 Output | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.331 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4299 ave 4299 max 4299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19611 ave 19611 max 19611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19611 Ave neighs/atom = 169.06 Neighbor list builds = 966 Dangerous builds = 566 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2858 -514.39842 -514.39842 7165.4623 3792.1504 -5565.3958 23269.632 -514.39842 0 2900 -515.45371 -515.45371 -1084.4356 -966.6666 -806.92651 -1479.7136 -515.45371 0 3000 -515.50418 -515.50418 -1019.5748 -1822.1409 -414.03677 -822.54665 -515.50418 0 3100 -516.03824 -516.03824 -7.9859483 -899.30413 -458.86305 1334.2093 -516.03824 0 3200 -516.12446 -516.12446 139.44204 -160.95745 676.63013 -97.346557 -516.12446 0 3300 -516.15695 -516.15695 -29.659253 -48.388856 -51.924197 11.335294 -516.15695 0 3400 -516.16835 -516.16835 159.92404 -82.110961 325.45686 236.42622 -516.16835 0 3500 -516.1774 -516.1774 -222.33562 -178.1496 -262.62307 -226.2342 -516.1774 0 3600 -516.18224 -516.18224 39.226677 233.86338 -70.135166 -46.04818 -516.18224 0 3700 -516.18417 -516.18417 21.789499 79.44684 30.499129 -44.577473 -516.18417 0 3800 -516.18735 -516.18735 -16.787611 13.627231 -25.594975 -38.395089 -516.18735 0 3900 -516.18864 -516.18864 21.629902 -7.5847908 50.511576 21.962921 -516.18864 0 4000 -516.19048 -516.19048 -110.74538 -78.284013 -117.55874 -136.39338 -516.19048 0 4100 -516.19056 -516.19056 8.0911054 13.509574 -17.842268 28.60601 -516.19056 0 4200 -516.19061 -516.19061 -0.084213496 2.3503766 1.3376345 -3.9406516 -516.19061 0 4300 -516.19062 -516.19062 -1.8725896 -2.5417449 0.033812069 -3.1098359 -516.19062 0 4400 -516.19063 -516.19063 -2.2353266 -1.755857 -8.2652765 3.3151538 -516.19063 0 4500 -516.19064 -516.19064 -1.2225562 -6.3522046 1.0436148 1.6409211 -516.19064 0 4600 -516.19064 -516.19064 3.043714 3.3815271 5.4761847 0.27343006 -516.19064 0 4700 -516.19064 -516.19064 1.0216419 -1.2531101 2.0675964 2.2504394 -516.19064 0 4800 -516.19064 -516.19064 0.48783429 -0.23216303 0.67152998 1.0241359 -516.19064 0 4900 -516.19064 -516.19064 0.42226145 0.44512499 0.70821494 0.11344443 -516.19064 0 5000 -516.19064 -516.19064 -0.30476711 -0.69499731 0.092902771 -0.3122068 -516.19064 0 5100 -516.19064 -516.19064 1.1716317 1.9012767 0.76793915 0.84567935 -516.19064 0 5200 -516.19064 -516.19064 -1.2880268 -1.5167224 -0.7590832 -1.5882749 -516.19064 0 5300 -516.19064 -516.19064 -0.93629697 -1.632654 -0.87045987 -0.30577699 -516.19064 0 5400 -516.19064 -516.19064 -0.11767474 0.50093705 -0.60452976 -0.24943151 -516.19064 0 5500 -516.19064 -516.19064 -0.040090828 -0.025151188 -0.029387017 -0.06573428 -516.19064 0 5515 -516.19064 -516.19064 -0.037621302 -0.058569606 -0.016163531 -0.03813077 -516.19064 0 Loop time of 3.57355 on 1 procs for 2657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.398422425 -516.190642117 -516.190642117 Force two-norm initial, final = 21.1212 6.45136e-05 Force max component initial, final = 18.3761 4.6147e-05 Final line search alpha, max atom move = 1 4.6147e-05 Iterations, force evaluations = 2657 5310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7389 | 2.7389 | 2.7389 | 0.0 | 76.64 Neigh | 0.40938 | 0.40938 | 0.40938 | 0.0 | 11.46 Comm | 0.12022 | 0.12022 | 0.12022 | 0.0 | 3.36 Output | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3044 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 758 Dangerous builds = 421 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5515 -515.82514 -515.82514 2068.8959 -2236.8033 3347.0535 5096.4376 -515.82514 0 5600 -515.88885 -515.88885 0.35628524 -38.20751 32.168816 7.1075492 -515.88885 0 5700 -515.88952 -515.88952 -3.7057246 -2.8947164 -7.2468555 -0.975602 -515.88952 0 5800 -515.88954 -515.88954 8.6238516 5.9063884 5.6910085 14.274158 -515.88954 0 5900 -515.88954 -515.88954 0.027354306 0.06048731 0.076073922 -0.054498313 -515.88954 0 6000 -515.88954 -515.88954 -0.0049527376 0.0078511865 -0.0022089572 -0.020500442 -515.88954 0 6100 -515.88954 -515.88954 0.00022472345 0.00023419684 0.00028022422 0.00015974928 -515.88954 0 6131 -515.88954 -515.88954 -2.614698e-05 -2.5237292e-05 -2.2889379e-05 -3.031427e-05 -515.88954 0 Loop time of 0.801059 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 = -515.825143555 -515.889538213 -515.889538213 Force two-norm initial, final = 5.28825 4.92078e-08 Force max component initial, final = 4.02436 2.39306e-08 Final line search alpha, max atom move = 1 2.39306e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64055 | 0.64055 | 0.64055 | 0.0 | 79.96 Neigh | 0.064572 | 0.064572 | 0.064572 | 0.0 | 8.06 Comm | 0.025471 | 0.025471 | 0.025471 | 0.0 | 3.18 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.10 Other | | 0.0695 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 117 Dangerous builds = 65 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6131 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6131 -515.88949 -515.88949 2.7277498 3.5555286 -1.2771246 5.9048455 -515.88949 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 6131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6131 -515.88949 -515.88949 2.7277498 3.5555286 -1.2771246 5.9048455 -515.88949 0 6173 -515.88949 -515.88949 0.072089773 0.056495416 0.096248835 0.063525068 -515.88949 0 Loop time of 0.048034 on 1 procs for 42 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889485303 -515.889485362 -515.889485362 Force two-norm initial, final = 0.00565866 0.000124711 Force max component initial, final = 0.00466782 7.60855e-05 Final line search alpha, max atom move = 1 7.60855e-05 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042137 | 0.042137 | 0.042137 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013471 | 0.0013471 | 0.0013471 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.11 Other | | 0.004496 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6173 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6173 -515.88951 -515.88951 2.4268078 4.2726467 -1.7555699 4.7633468 -515.88951 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 6173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6173 -515.88951 -515.88951 2.4268078 4.2726467 -1.7555699 4.7633468 -515.88951 0 6200 -515.88951 -515.88951 0.089056488 0.11905232 0.076338464 0.071778675 -515.88951 0 6269 -515.88951 -515.88951 -0.0004097589 0.01367012 -0.0016505924 -0.013248805 -515.88951 0 Loop time of 0.108533 on 1 procs for 96 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 = -515.889514212 -515.88951428 -515.88951428 Force two-norm initial, final = 0.00543355 1.93069e-05 Force max component initial, final = 0.00376546 1.08063e-05 Final line search alpha, max atom move = 1 1.08063e-05 Iterations, force evaluations = 96 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09564 | 0.09564 | 0.09564 | 0.0 | 88.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029473 | 0.0029473 | 0.0029473 | 0.0 | 2.72 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.10 Other | | 0.00982 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6269 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6269 -515.88949 -515.88949 -1.1308015 -2.1764419 0.99604831 -2.2120109 -515.88949 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 6269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6269 -515.88949 -515.88949 -1.1308015 -2.1764419 0.99604831 -2.2120109 -515.88949 0 6300 -515.88949 -515.88949 -0.024155396 -0.0047795772 -0.037813078 -0.029873531 -515.88949 0 6400 -515.88949 -515.88949 0.002575406 0.00021559622 0.0040807304 0.0034298913 -515.88949 0 6500 -515.88949 -515.88949 -1.8566002e-06 -1.30187e-06 -1.8650872e-06 -2.4028433e-06 -515.88949 0 6583 -515.88949 -515.88949 -6.518145e-08 -1.5323413e-07 -1.1235514e-07 7.0044919e-08 -515.88949 0 Loop time of 0.381562 on 1 procs for 314 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889489599 -515.889489617 -515.889489617 Force two-norm initial, final = 0.00268302 1.61328e-10 Force max component initial, final = 0.00174861 1.21133e-10 Final line search alpha, max atom move = 1 1.21133e-10 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33409 | 0.33409 | 0.33409 | 0.0 | 87.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010596 | 0.010596 | 0.010596 | 0.0 | 2.78 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.10 Other | | 0.03644 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6583 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6583 -515.88949 -515.88949 -1.2246756 -2.0265422 0.85413794 -2.5016225 -515.88949 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 6583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6583 -515.88949 -515.88949 -1.2246756 -2.0265422 0.85413794 -2.5016225 -515.88949 0 6600 -515.88949 -515.88949 -0.025796541 -0.044685235 -0.01787404 -0.014830348 -515.88949 0 6700 -515.88949 -515.88949 -0.0014365134 -0.0017157998 -0.001627675 -0.0009660655 -515.88949 0 6800 -515.88949 -515.88949 1.873545e-06 1.7353117e-06 2.0249096e-06 1.8604137e-06 -515.88949 0 6837 -515.88949 -515.88949 5.8099195e-09 1.4396116e-08 1.0118393e-08 -7.0847509e-09 -515.88949 0 Loop time of 0.298334 on 1 procs for 254 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889485347 -515.889485362 -515.889485362 Force two-norm initial, final = 0.00271785 7.54134e-11 Force max component initial, final = 0.00197755 2.00869e-11 Final line search alpha, max atom move = 1 2.00869e-11 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26176 | 0.26176 | 0.26176 | 0.0 | 87.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081658 | 0.0081658 | 0.0081658 | 0.0 | 2.74 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.02 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.10 Other | | 0.02805 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6837 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6837 -515.8895 -515.8895 -1.3153778 -1.8576587 0.710028 -2.7985027 -515.8895 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 6837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6837 -515.8895 -515.8895 -1.3153778 -1.8576587 0.710028 -2.7985027 -515.8895 0 6874 -515.8895 -515.8895 -0.15913431 -0.2063184 -0.1029292 -0.16815532 -515.8895 0 Loop time of 0.0452189 on 1 procs for 37 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 = -515.889501536 -515.889501551 -515.889501551 Force two-norm initial, final = 0.00278073 0.000228363 Force max component initial, final = 0.00221224 0.000163096 Final line search alpha, max atom move = 1 0.000163096 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039776 | 0.039776 | 0.039776 | 0.0 | 87.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.10 Other | | 0.004117 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6874 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6874 -515.88949 -515.88949 0.50898299 0.70006253 -0.44016237 1.2670488 -515.88949 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 6874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6874 -515.88949 -515.88949 0.50898299 0.70006253 -0.44016237 1.2670488 -515.88949 0 6900 -515.88949 -515.88949 0.023439617 0.029780334 -0.022523419 0.063061938 -515.88949 0 6906 -515.88949 -515.88949 0.0016848969 -0.0039710566 0.0054503646 0.0035753827 -515.88949 0 Loop time of 0.0351801 on 1 procs for 32 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889490895 -515.889490899 -515.889490899 Force two-norm initial, final = 0.00123397 1.40706e-05 Force max component initial, final = 0.00100161 4.30855e-06 Final line search alpha, max atom move = 1 4.30855e-06 Iterations, force evaluations = 32 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031007 | 0.031007 | 0.031007 | 0.0 | 88.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 2.74 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.08 Other | | 0.003163 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6906 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6906 -515.88949 -515.88949 0.64882755 0.94720887 -0.36737003 1.3666438 -515.88949 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 6906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6906 -515.88949 -515.88949 0.64882755 0.94720887 -0.36737003 1.3666438 -515.88949 0 7000 -515.88949 -515.88949 -0.0017981145 -0.0056550127 0.0047644724 -0.0045038032 -515.88949 0 7100 -515.88949 -515.88949 1.1271017e-07 3.2370104e-07 2.1525879e-07 -2.0082931e-07 -515.88949 0 7168 -515.88949 -515.88949 -2.0815954e-09 3.6107784e-09 4.6893845e-09 -1.4544949e-08 -515.88949 0 Loop time of 0.308701 on 1 procs for 262 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889485358 -515.889485362 -515.889485362 Force two-norm initial, final = 0.00138158 2.92796e-11 Force max component initial, final = 0.00108034 1.14979e-11 Final line search alpha, max atom move = 1 1.14979e-11 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26979 | 0.26979 | 0.26979 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086308 | 0.0086308 | 0.0086308 | 0.0 | 2.80 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.10 Other | | 0.02992 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7168 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7168 -515.88948 -515.88948 0.62489029 0.99408767 -0.40909045 1.2896737 -515.88948 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 7168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7168 -515.88948 -515.88948 0.62489029 0.99408767 -0.40909045 1.2896737 -515.88948 0 7186 -515.88948 -515.88948 -0.081458584 -0.10441938 -0.063017868 -0.076938504 -515.88948 0 Loop time of 0.0231538 on 1 procs for 18 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889484933 -515.889484936 -515.889484936 Force two-norm initial, final = 0.00136707 0.000117829 Force max component initial, final = 0.0010195 8.25443e-05 Final line search alpha, max atom move = 1 8.25443e-05 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020273 | 0.020273 | 0.020273 | 0.0 | 87.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.11 Other | | 0.002212 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7186 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7186 -515.88949 -515.88949 0.51822519 0.92791685 -0.5080704 1.1348291 -515.88949 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 7186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7186 -515.88949 -515.88949 0.51822519 0.92791685 -0.5080704 1.1348291 -515.88949 0 7200 -515.88949 -515.88949 0.2102575 0.38104381 0.31329167 -0.06356297 -515.88949 0 7300 -515.88949 -515.88949 -0.0024147393 -0.0022617898 -0.0014084164 -0.0035740116 -515.88949 0 7320 -515.88949 -515.88949 3.297697e-05 -0.00052350309 0.00013705637 0.00048537764 -515.88949 0 Loop time of 0.153862 on 1 procs for 134 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889489612 -515.889489617 -515.889489617 Force two-norm initial, final = 0.0012759 6.68919e-07 Force max component initial, final = 0.000897091 4.13833e-07 Final line search alpha, max atom move = 1 4.13833e-07 Iterations, force evaluations = 134 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13523 | 0.13523 | 0.13523 | 0.0 | 87.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042748 | 0.0042748 | 0.0042748 | 0.0 | 2.78 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Modify | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.10 Other | | 0.01416 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7320 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7320 -515.88949 -515.88949 -0.29611143 -0.52070533 0.22719976 -0.59482874 -515.88949 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 7320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7320 -515.88949 -515.88949 -0.29611143 -0.52070533 0.22719976 -0.59482874 -515.88949 0 7400 -515.88949 -515.88949 0.0030670858 0.0015177191 0.0030378177 0.0046457206 -515.88949 0 7449 -515.88949 -515.88949 -0.0001261945 -0.00037490339 -0.00026372773 0.00026004761 -515.88949 0 Loop time of 0.147296 on 1 procs for 129 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889486637 -515.889486638 -515.889486638 Force two-norm initial, final = 0.000673481 4.20564e-07 Force max component initial, final = 0.000470217 2.96364e-07 Final line search alpha, max atom move = 1 2.96364e-07 Iterations, force evaluations = 129 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12959 | 0.12959 | 0.12959 | 0.0 | 87.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004024 | 0.004024 | 0.004024 | 0.0 | 2.73 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.10 Other | | 0.01352 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7449 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7449 -515.88948 -515.88948 -0.30368882 -0.51255566 0.21772348 -0.61623427 -515.88948 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 7449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7449 -515.88948 -515.88948 -0.30368882 -0.51255566 0.21772348 -0.61623427 -515.88948 0 7500 -515.88948 -515.88948 -0.00021937391 0.00031051717 -7.5855586e-05 -0.0008927833 -515.88948 0 7600 -515.88948 -515.88948 8.3065731e-08 -2.9330681e-07 9.3353281e-07 -3.910288e-07 -515.88948 0 7688 -515.88948 -515.88948 2.2194246e-09 -2.5000253e-08 1.1872829e-08 1.9785698e-08 -515.88948 0 Loop time of 0.288896 on 1 procs for 239 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 = -515.889484935 -515.889484936 -515.889484936 Force two-norm initial, final = 0.000678363 2.97375e-11 Force max component initial, final = 0.000487138 1.97629e-11 Final line search alpha, max atom move = 1 1.97629e-11 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25303 | 0.25303 | 0.25303 | 0.0 | 87.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079958 | 0.0079958 | 0.0079958 | 0.0 | 2.77 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.10 Other | | 0.02753 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7688 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7688 -515.88948 -515.88948 -0.30971568 -0.50243369 0.20902697 -0.63574032 -515.88948 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 7688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7688 -515.88948 -515.88948 -0.30971568 -0.50243369 0.20902697 -0.63574032 -515.88948 0 7700 -515.88948 -515.88948 -0.083947128 -0.031307712 -0.0099340561 -0.21059962 -515.88948 0 7771 -515.88948 -515.88948 0.00012610555 -0.00044561085 0.0013779101 -0.00055398258 -515.88948 0 Loop time of 0.0956039 on 1 procs for 83 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 = -515.88948451 -515.889484511 -515.889484511 Force two-norm initial, final = 0.000682036 1.52401e-06 Force max component initial, final = 0.000502558 1.08925e-06 Final line search alpha, max atom move = 1 1.08925e-06 Iterations, force evaluations = 83 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083907 | 0.083907 | 0.083907 | 0.0 | 87.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026498 | 0.0026498 | 0.0026498 | 0.0 | 2.77 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.10 Other | | 0.008937 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7771 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7771 -515.88949 -515.88949 -0.3150777 -0.49212939 0.20143822 -0.65454192 -515.88949 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 7771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7771 -515.88949 -515.88949 -0.3150777 -0.49212939 0.20143822 -0.65454192 -515.88949 0 7800 -515.88949 -515.88949 0.0034239711 0.0026093952 0.0051365993 0.0025259187 -515.88949 0 7869 -515.88949 -515.88949 -0.00013829533 -7.0045679e-05 -0.00023229129 -0.00011254903 -515.88949 0 Loop time of 0.120097 on 1 procs for 98 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889485361 -515.889485362 -515.889485362 Force two-norm initial, final = 0.000685953 2.57025e-07 Force max component initial, final = 0.00051742 1.83628e-07 Final line search alpha, max atom move = 1 1.83628e-07 Iterations, force evaluations = 98 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10524 | 0.10524 | 0.10524 | 0.0 | 87.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032954 | 0.0032954 | 0.0032954 | 0.0 | 2.74 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.11 Other | | 0.01141 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7869 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7869 -515.88948 -515.88948 0.15818692 0.24448106 -0.099131592 0.32921129 -515.88948 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 7869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7869 -515.88948 -515.88948 0.15818692 0.24448106 -0.099131592 0.32921129 -515.88948 0 7878 -515.88948 -515.88948 -0.0018303023 -0.0020926771 -0.01002961 0.0066313803 -515.88948 0 Loop time of 0.0114028 on 1 procs for 9 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889484777 -515.889484777 -515.889484777 Force two-norm initial, final = 0.000343045 1.84798e-05 Force max component initial, final = 0.000260244 7.92848e-06 Final line search alpha, max atom move = 1 7.92848e-06 Iterations, force evaluations = 9 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01006 | 0.01006 | 0.01006 | 0.0 | 88.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.09 Other | | 0.00102 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7878 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7878 -515.88948 -515.88948 0.15503954 0.24503333 -0.11119266 0.33127796 -515.88948 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 7878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7878 -515.88948 -515.88948 0.15503954 0.24503333 -0.11119266 0.33127796 -515.88948 0 7900 -515.88948 -515.88948 0.0028852868 -0.013292746 0.031463683 -0.0095150766 -515.88948 0 7926 -515.88948 -515.88948 -0.00014285612 -0.0047189214 0.0057056503 -0.0014152973 -515.88948 0 Loop time of 0.0583811 on 1 procs for 48 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.88948451 -515.889484511 -515.889484511 Force two-norm initial, final = 0.00034744 6.13746e-06 Force max component initial, final = 0.000261878 4.51036e-06 Final line search alpha, max atom move = 1 4.51036e-06 Iterations, force evaluations = 48 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051044 | 0.051044 | 0.051044 | 0.0 | 87.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001657 | 0.001657 | 0.001657 | 0.0 | 2.84 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.04 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.11 Other | | 0.005589 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7926 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7926 -515.88948 -515.88948 0.15537933 0.24512303 -0.097687617 0.31870257 -515.88948 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 7926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7926 -515.88948 -515.88948 0.15537933 0.24512303 -0.097687617 0.31870257 -515.88948 0 8000 -515.88948 -515.88948 -2.1875827e-05 0.0020582323 -0.00042643338 -0.0016974264 -515.88948 0 8053 -515.88948 -515.88948 9.5032528e-05 0.00017848595 0.00013564419 -2.9032552e-05 -515.88948 0 Loop time of 0.151533 on 1 procs for 127 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889484564 -515.889484564 -515.889484564 Force two-norm initial, final = 0.000337305 1.79158e-07 Force max component initial, final = 0.000251937 1.41094e-07 Final line search alpha, max atom move = 1 1.41094e-07 Iterations, force evaluations = 127 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13271 | 0.13271 | 0.13271 | 0.0 | 87.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042553 | 0.0042553 | 0.0042553 | 0.0 | 2.81 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.11 Other | | 0.01438 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8053 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8053 -515.88948 -515.88948 -0.077497331 -0.12508208 0.052112323 -0.15952223 -515.88948 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8053 -515.88948 -515.88948 -0.077497331 -0.12508208 0.052112323 -0.15952223 -515.88948 0 8100 -515.88948 -515.88948 -0.00070034322 -0.00069029155 -0.00086274954 -0.00054798855 -515.88948 0 8200 -515.88948 -515.88948 1.5854252e-08 7.7631646e-08 -2.4107812e-07 2.1100923e-07 -515.88948 0 8218 -515.88948 -515.88948 4.4409927e-07 5.7848376e-07 3.3550891e-07 4.1830512e-07 -515.88948 0 Loop time of 0.194185 on 1 procs for 165 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889484497 -515.889484498 -515.889484498 Force two-norm initial, final = 0.00017055 6.7162e-10 Force max component initial, final = 0.000126104 4.57296e-10 Final line search alpha, max atom move = 1 4.57296e-10 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17025 | 0.17025 | 0.17025 | 0.0 | 87.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053868 | 0.0053868 | 0.0053868 | 0.0 | 2.77 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.03 Modify | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.10 Other | | 0.0183 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8218 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8218 -515.88948 -515.88948 -0.07793119 -0.1245827 0.051416748 -0.16062761 -515.88948 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 8218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8218 -515.88948 -515.88948 -0.07793119 -0.1245827 0.051416748 -0.16062761 -515.88948 0 8247 -515.88948 -515.88948 -4.0765789e-06 4.3441944e-05 -8.052133e-05 2.484965e-05 -515.88948 0 Loop time of 0.0289979 on 1 procs for 29 steps with 116 atoms 110.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889484511 -515.889484511 -515.889484511 Force two-norm initial, final = 0.000170774 2.04412e-06 Force max component initial, final = 0.000126977 4.92894e-07 Final line search alpha, max atom move = 1 4.92894e-07 Iterations, force evaluations = 29 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025653 | 0.025653 | 0.025653 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.12 Other | | 0.002537 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8247 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8247 -515.88948 -515.88948 0.039003938 0.062250185 -0.025718708 0.080480336 -515.88948 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 8247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8247 -515.88948 -515.88948 0.039003938 0.062250185 -0.025718708 0.080480336 -515.88948 0 8300 -515.88948 -515.88948 2.1493977e-06 -5.3815043e-05 5.2985555e-05 7.2776814e-06 -515.88948 0 8400 -515.88948 -515.88948 -2.1770001e-07 -2.8758252e-07 -2.343919e-07 -1.3112561e-07 -515.88948 0 8440 -515.88948 -515.88948 9.1372118e-09 1.5635777e-08 -6.9940927e-09 1.8769951e-08 -515.88948 0 Loop time of 0.212668 on 1 procs for 193 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 = -515.889484494 -515.889484494 -515.889484494 Force two-norm initial, final = 8.54468e-05 2.52344e-11 Force max component initial, final = 6.36203e-05 1.48378e-11 Final line search alpha, max atom move = 1 1.48378e-11 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.187 | 0.187 | 0.187 | 0.0 | 87.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005805 | 0.005805 | 0.005805 | 0.0 | 2.73 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.02 Modify | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.11 Other | | 0.0196 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8440 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8440 -515.88948 -515.88948 0.038923192 0.062376083 -0.025778268 0.080171761 -515.88948 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 8440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8440 -515.88948 -515.88948 0.038923192 0.062376083 -0.025778268 0.080171761 -515.88948 0 8477 -515.88948 -515.88948 4.272206e-06 -0.00057542143 0.0006025968 -1.4358754e-05 -515.88948 0 Loop time of 0.0463221 on 1 procs for 37 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889484498 -515.889484498 -515.889484498 Force two-norm initial, final = 8.53632e-05 7.62093e-07 Force max component initial, final = 6.33764e-05 4.76357e-07 Final line search alpha, max atom move = 1 4.76357e-07 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040503 | 0.040503 | 0.040503 | 0.0 | 87.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.10 Other | | 0.004484 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8477 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8477 -515.88948 -515.88948 -0.019446773 -0.03178468 0.013509231 -0.040064869 -515.88948 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 8477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8477 -515.88948 -515.88948 -0.019446773 -0.03178468 0.013509231 -0.040064869 -515.88948 0 8500 -515.88948 -515.88948 -0.0011884341 -0.0012518918 -0.0010662616 -0.0012471488 -515.88948 0 8600 -515.88948 -515.88948 3.7653111e-09 -2.3483609e-09 2.4465929e-08 -1.0821635e-08 -515.88948 0 8623 -515.88948 -515.88948 2.5218528e-08 1.597546e-08 1.9354115e-08 4.0326009e-08 -515.88948 0 Loop time of 0.18213 on 1 procs for 146 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889484493 -515.889484493 -515.889484493 Force two-norm initial, final = 4.3064e-05 5.08749e-11 Force max component initial, final = 3.16716e-05 3.1878e-11 Final line search alpha, max atom move = 1 3.1878e-11 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15944 | 0.15944 | 0.15944 | 0.0 | 87.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050211 | 0.0050211 | 0.0050211 | 0.0 | 2.76 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.03 Modify | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.10 Other | | 0.01743 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8623 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8623 -515.88948 -515.88948 -0.019472225 -0.031166912 0.012871636 -0.040121398 -515.88948 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 8623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8623 -515.88948 -515.88948 -0.019472225 -0.031166912 0.012871636 -0.040121398 -515.88948 0 8640 -515.88948 -515.88948 -9.1418906e-06 -7.1312569e-05 1.8510927e-05 2.537597e-05 -515.88948 0 Loop time of 0.0205071 on 1 procs for 17 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 = -515.889484494 -515.889484494 -515.889484494 Force two-norm initial, final = 4.26875e-05 7.22161e-07 Force max component initial, final = 3.17163e-05 2.29869e-07 Final line search alpha, max atom move = 1 2.29869e-07 Iterations, force evaluations = 17 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018017 | 0.018017 | 0.018017 | 0.0 | 87.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001908 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:11 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 1 32 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.27393 -514.27393 7947.1703 -1003.3476 -1003.3476 25848.206 -514.27393 0 100 -515.54695 -515.54695 -215.78629 106.98157 -313.581 -440.75944 -515.54695 0 200 -515.55835 -515.55835 50.791464 69.861434 80.709204 1.8037532 -515.55835 0 300 -515.56006 -515.56006 -165.68016 -221.35164 -147.19039 -128.49846 -515.56006 0 400 -515.5602 -515.5602 2.2512167 -14.300828 9.8059256 11.248553 -515.5602 0 500 -515.56022 -515.56022 -1.4335946 -1.7054305 -1.9903726 -0.60498052 -515.56022 0 600 -515.5643 -515.5643 -90.290857 -14.027688 -24.891363 -231.95352 -515.5643 0 700 -515.97113 -515.97113 -148.95017 254.7694 -1120.8352 419.2153 -515.97113 0 800 -516.07666 -516.07666 -85.712117 659.61277 -374.75665 -541.99247 -516.07666 0 900 -516.12043 -516.12043 -103.69379 -21.575694 -18.492427 -271.01324 -516.12043 0 1000 -516.13203 -516.13203 -87.358721 -243.42367 -9.5594766 -9.093019 -516.13203 0 1100 -516.14237 -516.14237 56.401129 -49.991788 61.733469 157.4617 -516.14237 0 1200 -516.15593 -516.15593 38.91515 32.969503 57.098776 26.677171 -516.15593 0 1300 -516.15666 -516.15666 -68.97981 -98.80048 -117.60759 9.468634 -516.15666 0 1400 -516.1569 -516.1569 10.361081 23.458955 -22.265547 29.889835 -516.1569 0 1500 -516.15715 -516.15715 7.859209 14.217409 3.6608611 5.6993571 -516.15715 0 1600 -516.15723 -516.15723 5.9251303 -13.324529 14.2894 16.81052 -516.15723 0 1700 -516.15739 -516.15739 -3.7069133 3.2071552 -18.482162 4.1542665 -516.15739 0 1800 -516.15741 -516.15741 -0.33217554 11.641096 -10.170481 -2.4671417 -516.15741 0 1900 -516.15741 -516.15741 -3.6462492 -11.192818 2.544146 -2.2900753 -516.15741 0 2000 -516.15741 -516.15741 3.5470692 3.3857045 5.3222648 1.9332383 -516.15741 0 2100 -516.15741 -516.15741 0.13673145 -0.05758007 0.40957497 0.058199459 -516.15741 0 2200 -516.15742 -516.15742 0.39405765 -0.026458619 0.18948227 1.0191493 -516.15742 0 2300 -516.15742 -516.15742 -0.23511999 0.48170861 -0.4239303 -0.76313828 -516.15742 0 2400 -516.15742 -516.15742 -0.78981348 -0.83891457 -1.1753891 -0.35513677 -516.15742 0 2500 -516.15742 -516.15742 0.14126398 0.30981794 -0.12796092 0.24193493 -516.15742 0 2600 -516.15742 -516.15742 2.0747701e-05 -0.029701285 0.015665302 0.014098226 -516.15742 0 2700 -516.15742 -516.15742 0.00010437267 0.00010607933 -0.00018958226 0.00039662095 -516.15742 0 2800 -516.15742 -516.15742 2.6038605e-05 0.0001103605 -0.00021722527 0.00018498059 -516.15742 0 2858 -516.15742 -516.15742 5.4605012e-06 -7.8514033e-05 -3.9530813e-05 0.00013442635 -516.15742 0 Loop time of 3.93658 on 1 procs for 2858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.273932251 -516.157415778 -516.157415778 Force two-norm initial, final = 22.7611 1.30364e-07 Force max component initial, final = 20.4055 1.06108e-07 Final line search alpha, max atom move = 1 1.06108e-07 Iterations, force evaluations = 2858 5713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9316 | 2.9316 | 2.9316 | 0.0 | 74.47 Neigh | 0.53258 | 0.53258 | 0.53258 | 0.0 | 13.53 Comm | 0.13744 | 0.13744 | 0.13744 | 0.0 | 3.49 Output | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3343 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4299 ave 4299 max 4299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19611 ave 19611 max 19611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19611 Ave neighs/atom = 169.06 Neighbor list builds = 966 Dangerous builds = 566 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2858 -514.39842 -514.39842 7165.4623 3792.1504 -5565.3958 23269.632 -514.39842 0 2900 -515.45371 -515.45371 -1084.4356 -966.6666 -806.92651 -1479.7136 -515.45371 0 3000 -515.50418 -515.50418 -1019.5748 -1822.1409 -414.03677 -822.54665 -515.50418 0 3100 -516.03824 -516.03824 -7.9859483 -899.30413 -458.86305 1334.2093 -516.03824 0 3200 -516.12446 -516.12446 139.44204 -160.95745 676.63013 -97.346557 -516.12446 0 3300 -516.15695 -516.15695 -29.659253 -48.388856 -51.924197 11.335294 -516.15695 0 3400 -516.16835 -516.16835 159.92404 -82.110961 325.45686 236.42622 -516.16835 0 3500 -516.1774 -516.1774 -222.33562 -178.1496 -262.62307 -226.2342 -516.1774 0 3600 -516.18224 -516.18224 39.226677 233.86338 -70.135166 -46.04818 -516.18224 0 3700 -516.18417 -516.18417 21.789499 79.44684 30.499129 -44.577473 -516.18417 0 3800 -516.18735 -516.18735 -16.787611 13.627231 -25.594975 -38.395089 -516.18735 0 3900 -516.18864 -516.18864 21.629902 -7.5847908 50.511576 21.962921 -516.18864 0 4000 -516.19048 -516.19048 -110.74538 -78.284013 -117.55874 -136.39338 -516.19048 0 4100 -516.19056 -516.19056 8.0911054 13.509574 -17.842268 28.60601 -516.19056 0 4200 -516.19061 -516.19061 -0.084213496 2.3503766 1.3376345 -3.9406516 -516.19061 0 4300 -516.19062 -516.19062 -1.8725896 -2.5417449 0.033812069 -3.1098359 -516.19062 0 4400 -516.19063 -516.19063 -2.2353266 -1.755857 -8.2652765 3.3151538 -516.19063 0 4500 -516.19064 -516.19064 -1.2225562 -6.3522046 1.0436148 1.6409211 -516.19064 0 4600 -516.19064 -516.19064 3.043714 3.3815271 5.4761847 0.27343006 -516.19064 0 4700 -516.19064 -516.19064 1.0216419 -1.2531101 2.0675964 2.2504394 -516.19064 0 4800 -516.19064 -516.19064 0.48783429 -0.23216303 0.67152998 1.0241359 -516.19064 0 4900 -516.19064 -516.19064 0.42226145 0.44512499 0.70821494 0.11344443 -516.19064 0 5000 -516.19064 -516.19064 -0.30476711 -0.69499731 0.092902771 -0.3122068 -516.19064 0 5100 -516.19064 -516.19064 1.1716317 1.9012767 0.76793915 0.84567935 -516.19064 0 5200 -516.19064 -516.19064 -1.2880268 -1.5167224 -0.7590832 -1.5882749 -516.19064 0 5300 -516.19064 -516.19064 -0.93629697 -1.632654 -0.87045987 -0.30577699 -516.19064 0 5400 -516.19064 -516.19064 -0.11767474 0.50093705 -0.60452976 -0.24943151 -516.19064 0 5500 -516.19064 -516.19064 -0.040090828 -0.025151188 -0.029387017 -0.06573428 -516.19064 0 5515 -516.19064 -516.19064 -0.037621302 -0.058569606 -0.016163531 -0.03813077 -516.19064 0 Loop time of 3.58235 on 1 procs for 2657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.398422425 -516.190642117 -516.190642117 Force two-norm initial, final = 21.1212 6.45136e-05 Force max component initial, final = 18.3761 4.6147e-05 Final line search alpha, max atom move = 1 4.6147e-05 Iterations, force evaluations = 2657 5310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7415 | 2.7415 | 2.7415 | 0.0 | 76.53 Neigh | 0.41609 | 0.41609 | 0.41609 | 0.0 | 11.62 Comm | 0.12052 | 0.12052 | 0.12052 | 0.0 | 3.36 Output | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3036 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 758 Dangerous builds = 421 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5515 -516.10772 -516.10772 740.59835 172.60104 171.78185 1877.4121 -516.10772 0 5600 -516.11339 -516.11339 -41.831406 -38.812923 -20.551373 -66.129921 -516.11339 0 5700 -516.11371 -516.11371 0.25280874 0.75751896 3.704272 -3.7033647 -516.11371 0 5800 -516.11372 -516.11372 0.75910352 3.6171873 -2.6369619 1.2970852 -516.11372 0 5900 -516.11372 -516.11372 -0.066077444 -1.7634817 0.42851014 1.1367392 -516.11372 0 6000 -516.11372 -516.11372 0.039228144 0.029506268 0.088322325 -0.00014416006 -516.11372 0 6100 -516.11372 -516.11372 -0.0029329404 -0.00083575874 0.0007005177 -0.0086635802 -516.11372 0 6168 -516.11372 -516.11372 3.3015255e-05 -0.013826065 0.010309179 0.003615932 -516.11372 0 Loop time of 0.855726 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 = -516.107718858 -516.113716252 -516.113716252 Force two-norm initial, final = 1.50613 1.4021e-05 Force max component initial, final = 1.48248 1.0925e-05 Final line search alpha, max atom move = 1 1.0925e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69389 | 0.69389 | 0.69389 | 0.0 | 81.09 Neigh | 0.058247 | 0.058247 | 0.058247 | 0.0 | 6.81 Comm | 0.026703 | 0.026703 | 0.026703 | 0.0 | 3.12 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.09 Other | | 0.07598 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 6168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6168 -515.80486 -515.80486 1501.745 -2210.7048 3028.7362 3687.2035 -515.80486 0 6200 -515.84941 -515.84941 -16.799288 103.78707 -96.470418 -57.714521 -515.84941 0 6300 -515.85173 -515.85173 2.1981069 -49.448022 62.256691 -6.214348 -515.85173 0 6400 -515.85178 -515.85178 7.9808279 12.926997 6.7465219 4.2689648 -515.85178 0 6500 -515.85178 -515.85178 0.12515054 0.21813747 -0.033415877 0.19073003 -515.85178 0 6600 -515.85178 -515.85178 0.00075367207 0.0010715591 0.0011161617 7.3295459e-05 -515.85178 0 6661 -515.85178 -515.85178 -0.0001750227 -0.00020887295 -0.00014809706 -0.0001680981 -515.85178 0 Loop time of 0.62699 on 1 procs for 493 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.80485872 -515.85177612 -515.85177612 Force two-norm initial, final = 4.31353 2.42717e-07 Force max component initial, final = 2.91324 1.65324e-07 Final line search alpha, max atom move = 1 1.65324e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50453 | 0.50453 | 0.50453 | 0.0 | 80.47 Neigh | 0.047427 | 0.047427 | 0.047427 | 0.0 | 7.56 Comm | 0.019729 | 0.019729 | 0.019729 | 0.0 | 3.15 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.09 Other | | 0.05464 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 89 Dangerous builds = 47 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6661 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6661 -515.85164 -515.85164 0.51266744 -1.0160094 0.84828263 1.7057291 -515.85164 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6661 -515.85164 -515.85164 0.51266744 -1.0160094 0.84828263 1.7057291 -515.85164 0 6700 -515.85164 -515.85164 -0.012542653 0.0057100603 -0.00036288118 -0.042975138 -515.85164 0 6745 -515.85164 -515.85164 0.00071974891 -0.0016042719 0.00032014563 0.003443373 -515.85164 0 Loop time of 0.105346 on 1 procs for 84 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.85164249 -515.851642559 -515.851642559 Force two-norm initial, final = 0.00210044 7.08812e-06 Force max component initial, final = 0.00134875 2.72274e-06 Final line search alpha, max atom move = 1 2.72274e-06 Iterations, force evaluations = 84 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091983 | 0.091983 | 0.091983 | 0.0 | 87.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029981 | 0.0029981 | 0.0029981 | 0.0 | 2.85 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.02 Modify | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.12 Other | | 0.01021 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6745 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6745 -515.85159 -515.85159 0.1318445 -0.36034987 0.27111726 0.4847661 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6745 -515.85159 -515.85159 0.1318445 -0.36034987 0.27111726 0.4847661 -515.85159 0 6800 -515.85159 -515.85159 -0.045651004 -0.038792617 -0.048572977 -0.049587417 -515.85159 0 6900 -515.85159 -515.85159 -6.3025681e-05 -0.00036603115 -0.00036154473 0.00053849884 -515.85159 0 7000 -515.85159 -515.85159 3.2456824e-06 2.1624406e-06 2.7441573e-06 4.8304492e-06 -515.85159 0 7100 -515.85159 -515.85159 -8.7570461e-11 1.2685104e-09 -7.4524529e-10 -7.8597648e-10 -515.85159 0 7101 -515.85159 -515.85159 -1.1657202e-08 -3.4970039e-08 1.2872909e-08 -1.2874476e-08 -515.85159 0 Loop time of 0.415555 on 1 procs for 356 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 = -515.851591289 -515.851591348 -515.851591348 Force two-norm initial, final = 0.00123682 3.15793e-11 Force max component initial, final = 0.000383313 2.76514e-11 Final line search alpha, max atom move = 1 2.76514e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36455 | 0.36455 | 0.36455 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011447 | 0.011447 | 0.011447 | 0.0 | 2.75 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.11 Other | | 0.03902 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7101 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7101 -515.85162 -515.85162 -0.25158898 0.3002876 -0.30757659 -0.74747796 -515.85162 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7101 -515.85162 -515.85162 -0.25158898 0.3002876 -0.30757659 -0.74747796 -515.85162 0 7200 -515.85162 -515.85162 -0.0015660876 -0.0030517228 -0.0020608025 0.00041426233 -515.85162 0 7300 -515.85162 -515.85162 -1.5859615e-05 -2.9258926e-06 -3.8124575e-05 -6.5283776e-06 -515.85162 0 7350 -515.85162 -515.85162 -5.6284585e-06 -1.573446e-05 8.021208e-06 -9.1721241e-06 -515.85162 0 Loop time of 0.290333 on 1 procs for 249 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.85162245 -515.851622509 -515.851622509 Force two-norm initial, final = 0.00131511 2.27063e-08 Force max component initial, final = 0.000591044 1.24415e-08 Final line search alpha, max atom move = 1 1.24415e-08 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25462 | 0.25462 | 0.25462 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008147 | 0.008147 | 0.008147 | 0.0 | 2.81 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.02 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.10 Other | | 0.02724 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7350 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7350 -515.8516 -515.8516 0.17214269 -0.23455624 0.22619007 0.52479423 -515.8516 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7350 -515.8516 -515.8516 0.17214269 -0.23455624 0.22619007 0.52479423 -515.8516 0 7400 -515.8516 -515.8516 -0.015948268 -0.019603389 -0.014864637 -0.013376776 -515.8516 0 7482 -515.8516 -515.8516 -4.8418285e-05 0.00046360496 3.6202993e-05 -0.0006450628 -515.8516 0 Loop time of 0.163118 on 1 procs for 132 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851596617 -515.851596633 -515.851596633 Force two-norm initial, final = 0.000751514 6.93938e-07 Force max component initial, final = 0.000414964 5.10062e-07 Final line search alpha, max atom move = 1 5.10062e-07 Iterations, force evaluations = 132 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14282 | 0.14282 | 0.14282 | 0.0 | 87.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045302 | 0.0045302 | 0.0045302 | 0.0 | 2.78 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.09 Other | | 0.01559 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7482 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7482 -515.85159 -515.85159 0.079000208 -0.065581002 0.081397151 0.22118447 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7482 -515.85159 -515.85159 0.079000208 -0.065581002 0.081397151 0.22118447 -515.85159 0 7500 -515.85159 -515.85159 0.025303987 0.036388291 0.015218975 0.024304694 -515.85159 0 7568 -515.85159 -515.85159 -0.010376483 -0.016735847 -0.0025900531 -0.011803548 -515.85159 0 Loop time of 0.104352 on 1 procs for 86 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 = -515.851591333 -515.851591348 -515.851591348 Force two-norm initial, final = 0.000589357 1.65719e-05 Force max component initial, final = 0.000174894 1.32333e-05 Final line search alpha, max atom move = 1 1.32333e-05 Iterations, force evaluations = 86 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091444 | 0.091444 | 0.091444 | 0.0 | 87.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028839 | 0.0028839 | 0.0028839 | 0.0 | 2.76 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.10 Other | | 0.009907 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7568 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7568 -515.85161 -515.85161 -0.029805371 0.078049159 -0.065621133 -0.10184414 -515.85161 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7568 -515.85161 -515.85161 -0.029805371 0.078049159 -0.065621133 -0.10184414 -515.85161 0 7600 -515.85161 -515.85161 0.0047231081 -0.068779436 0.15801177 -0.07506301 -515.85161 0 7627 -515.85161 -515.85161 -0.00076407522 -0.0037859128 0.0064552471 -0.0049615599 -515.85161 0 Loop time of 0.069932 on 1 procs for 59 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 = -515.851606643 -515.851606657 -515.851606657 Force two-norm initial, final = 0.000567008 1.12382e-05 Force max component initial, final = 0.000152258 5.10428e-06 Final line search alpha, max atom move = 1 5.10428e-06 Iterations, force evaluations = 59 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061325 | 0.061325 | 0.061325 | 0.0 | 87.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019064 | 0.0019064 | 0.0019064 | 0.0 | 2.73 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.03 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.09 Other | | 0.006617 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7627 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7627 -515.8516 -515.8516 0.020756068 -0.072063867 0.055936555 0.078395517 -515.8516 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7627 -515.8516 -515.8516 0.020756068 -0.072063867 0.055936555 0.078395517 -515.8516 0 7700 -515.8516 -515.8516 -0.002206527 -0.0034679669 -0.00098077513 -0.0021708391 -515.8516 0 7800 -515.8516 -515.8516 -4.7244551e-08 1.4842626e-06 -3.2088674e-06 1.5828711e-06 -515.8516 0 7871 -515.8516 -515.8516 5.4664675e-09 4.5235285e-09 5.0514753e-09 6.8243988e-09 -515.8516 0 Loop time of 0.298882 on 1 procs for 244 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 = -515.851596424 -515.851596428 -515.851596428 Force two-norm initial, final = 0.000294719 1.01333e-11 Force max component initial, final = 7.97277e-05 5.39617e-12 Final line search alpha, max atom move = 1 5.39617e-12 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26152 | 0.26152 | 0.26152 | 0.0 | 87.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083821 | 0.0083821 | 0.0083821 | 0.0 | 2.80 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.11 Other | | 0.02862 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7871 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7871 -515.85159 -515.85159 -0.0021765522 -0.026578519 0.013541934 0.0065069283 -515.85159 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7871 -515.85159 -515.85159 -0.0021765522 -0.026578519 0.013541934 0.0065069283 -515.85159 0 7900 -515.85159 -515.85159 -0.0051668634 0.05975271 -0.010986094 -0.064267206 -515.85159 0 Loop time of 0.037904 on 1 procs for 29 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851591344 -515.851591348 -515.851591348 Force two-norm initial, final = 0.000278382 7.01578e-05 Force max component initial, final = 7.21232e-05 5.08172e-05 Final line search alpha, max atom move = 1 5.08172e-05 Iterations, force evaluations = 29 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033097 | 0.033097 | 0.033097 | 0.0 | 87.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001106 | 0.001106 | 0.001106 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.11 Other | | 0.00366 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7900 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7900 -515.85159 -515.85159 -0.033164968 0.071601592 -0.033701141 -0.13739536 -515.85159 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7900 -515.85159 -515.85159 -0.033164968 0.071601592 -0.033701141 -0.13739536 -515.85159 0 7976 -515.85159 -515.85159 0.015043385 0.015224738 0.01323521 0.016670208 -515.85159 0 Loop time of 0.0935738 on 1 procs for 76 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 = -515.851591412 -515.851591416 -515.851591416 Force two-norm initial, final = 0.000304603 2.08852e-05 Force max component initial, final = 0.000108641 1.31814e-05 Final line search alpha, max atom move = 1 1.31814e-05 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08192 | 0.08192 | 0.08192 | 0.0 | 87.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026605 | 0.0026605 | 0.0026605 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.10 Other | | 0.008904 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7976 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7976 -515.85159 -515.85159 0.032203191 0.0044646518 0.029059662 0.063085258 -515.85159 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7976 -515.85159 -515.85159 0.032203191 0.0044646518 0.029059662 0.063085258 -515.85159 0 8000 -515.85159 -515.85159 -0.025790504 -0.030474246 -0.025881419 -0.021015848 -515.85159 0 8041 -515.85159 -515.85159 5.8303789e-06 -6.2521781e-05 -3.8378063e-05 0.00011839098 -515.85159 0 Loop time of 0.082551 on 1 procs for 65 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 = -515.851590737 -515.851590738 -515.851590738 Force two-norm initial, final = 0.000148904 2.76917e-07 Force max component initial, final = 4.98826e-05 9.36138e-08 Final line search alpha, max atom move = 1 9.36138e-08 Iterations, force evaluations = 65 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071979 | 0.071979 | 0.071979 | 0.0 | 87.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023329 | 0.0023329 | 0.0023329 | 0.0 | 2.83 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.10 Other | | 0.008132 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8041 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8041 -515.85159 -515.85159 0.010820543 -0.0011685601 0.0068498489 0.026780341 -515.85159 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8041 -515.85159 -515.85159 0.010820543 -0.0011685601 0.0068498489 0.026780341 -515.85159 0 8100 -515.85159 -515.85159 -8.2971744e-05 -0.001405903 -0.0011833295 0.0023403172 -515.85159 0 8200 -515.85159 -515.85159 1.3605881e-06 1.967713e-06 3.9363183e-07 1.7204193e-06 -515.85159 0 8223 -515.85159 -515.85159 -1.9342731e-06 -2.9038188e-06 -4.5790252e-06 1.6800246e-06 -515.85159 0 Loop time of 0.211862 on 1 procs for 182 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 = -515.851591347 -515.851591348 -515.851591348 Force two-norm initial, final = 0.000140399 4.5638e-09 Force max component initial, final = 3.61451e-05 3.62072e-09 Final line search alpha, max atom move = 1 3.62072e-09 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1859 | 0.1859 | 0.1859 | 0.0 | 87.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059125 | 0.0059125 | 0.0059125 | 0.0 | 2.79 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.10 Other | | 0.01979 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8223 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8223 -515.85159 -515.85159 -0.004606362 -0.00063137357 -0.0023271746 -0.010860538 -515.85159 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8223 -515.85159 -515.85159 -0.004606362 -0.00063137357 -0.0023271746 -0.010860538 -515.85159 0 8300 -515.85159 -515.85159 -0.00024647836 0.00019454195 -0.00067112897 -0.00026284807 -515.85159 0 8400 -515.85159 -515.85159 6.267712e-07 2.9754099e-07 9.8054119e-07 6.0223143e-07 -515.85159 0 8437 -515.85159 -515.85159 -1.8782196e-08 -2.05385e-08 -2.3856818e-08 -1.1951269e-08 -515.85159 0 Loop time of 0.247942 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 = -515.851590882 -515.851590882 -515.851590882 Force two-norm initial, final = 6.98796e-05 3.66195e-11 Force max component initial, final = 1.78332e-05 1.8864e-11 Final line search alpha, max atom move = 1 1.8864e-11 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21756 | 0.21756 | 0.21756 | 0.0 | 87.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069199 | 0.0069199 | 0.0069199 | 0.0 | 2.79 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.10 Other | | 0.02318 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8437 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8437 -515.85159 -515.85159 -0.0062165191 0.0017302111 -0.0045664196 -0.015813349 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8437 -515.85159 -515.85159 -0.0062165191 0.0017302111 -0.0045664196 -0.015813349 -515.85159 0 8500 -515.85159 -515.85159 -1.8907401e-05 0.0022253544 0.00086067626 -0.0031427529 -515.85159 0 8552 -515.85159 -515.85159 2.3066897e-06 1.4674906e-05 8.4292611e-06 -1.6184098e-05 -515.85159 0 Loop time of 0.139883 on 1 procs for 115 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 = -515.851590738 -515.851590738 -515.851590738 Force two-norm initial, final = 7.05912e-05 2.04981e-08 Force max component initial, final = 1.83384e-05 1.27971e-08 Final line search alpha, max atom move = 1 1.27971e-08 Iterations, force evaluations = 115 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12286 | 0.12286 | 0.12286 | 0.0 | 87.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038161 | 0.0038161 | 0.0038161 | 0.0 | 2.73 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.09 Other | | 0.01305 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8552 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8552 -515.85159 -515.85159 -0.0078362035 0.0041078113 -0.0067926726 -0.020823749 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8552 -515.85159 -515.85159 -0.0078362035 0.0041078113 -0.0067926726 -0.020823749 -515.85159 0 8600 -515.85159 -515.85159 -0.0020853553 -0.0023481277 -0.001622357 -0.0022855813 -515.85159 0 8679 -515.85159 -515.85159 2.1507936e-07 8.132561e-07 -1.0799989e-06 9.1198086e-07 -515.85159 0 Loop time of 0.149214 on 1 procs for 127 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 = -515.851590916 -515.851590916 -515.851590916 Force two-norm initial, final = 7.16401e-05 2.75743e-09 Force max component initial, final = 1.88437e-05 8.53974e-10 Final line search alpha, max atom move = 1 8.53974e-10 Iterations, force evaluations = 127 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13107 | 0.13107 | 0.13107 | 0.0 | 87.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041137 | 0.0041137 | 0.0041137 | 0.0 | 2.76 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.11 Other | | 0.01386 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8679 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8679 -515.85159 -515.85159 0.0041223993 -0.0023413586 0.0036789397 0.011029617 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8679 -515.85159 -515.85159 0.0041223993 -0.0023413586 0.0036789397 0.011029617 -515.85159 0 8700 -515.85159 -515.85159 -1.3675619e-05 -0.00034462143 -3.2867087e-05 0.00033646166 -515.85159 0 8800 -515.85159 -515.85159 -4.440195e-06 -4.7851735e-06 -4.3002164e-06 -4.2351952e-06 -515.85159 0 8886 -515.85159 -515.85159 -1.5708816e-08 -2.1016425e-08 -2.1693779e-08 -4.4162437e-09 -515.85159 0 Loop time of 0.251697 on 1 procs for 207 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 = -515.851590787 -515.851590787 -515.851590787 Force two-norm initial, final = 3.5975e-05 3.31319e-11 Force max component initial, final = 9.48507e-06 1.71537e-11 Final line search alpha, max atom move = 1 1.71537e-11 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2205 | 0.2205 | 0.2205 | 0.0 | 87.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070081 | 0.0070081 | 0.0070081 | 0.0 | 2.78 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.02 Modify | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.10 Other | | 0.02391 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8886 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8886 -515.85159 -515.85159 0.003714971 -0.0017519574 0.0031209369 0.0097759335 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8886 -515.85159 -515.85159 0.003714971 -0.0017519574 0.0031209369 0.0097759335 -515.85159 0 8900 -515.85159 -515.85159 7.8451321e-06 -0.0001695787 0.00020855494 -1.5440839e-05 -515.85159 0 9000 -515.85159 -515.85159 -2.4113971e-08 2.7194692e-07 2.5505753e-07 -5.9934637e-07 -515.85159 0 9071 -515.85159 -515.85159 -8.4829982e-09 -1.1821002e-08 1.9938059e-09 -1.5621798e-08 -515.85159 0 Loop time of 0.234334 on 1 procs for 185 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 = -515.851590738 -515.851590738 -515.851590738 Force two-norm initial, final = 3.56726e-05 2.23188e-11 Force max component initial, final = 9.3587e-06 1.23524e-11 Final line search alpha, max atom move = 1 1.23524e-11 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20493 | 0.20493 | 0.20493 | 0.0 | 87.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065293 | 0.0065293 | 0.0065293 | 0.0 | 2.79 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.10 Other | | 0.0226 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9071 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9071 -515.85159 -515.85159 0.0033077795 -0.0011617339 0.0025619012 0.0085231711 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9071 -515.85159 -515.85159 0.0033077795 -0.0011617339 0.0025619012 0.0085231711 -515.85159 0 9100 -515.85159 -515.85159 -0.0057384669 -0.0044935184 -0.0050513427 -0.0076705395 -515.85159 0 9200 -515.85159 -515.85159 -1.463437e-07 -2.9051297e-07 -8.0931452e-08 -6.7586683e-08 -515.85159 0 9278 -515.85159 -515.85159 -3.0267048e-08 1.1920826e-08 -3.7076024e-08 -6.5645946e-08 -515.85159 0 Loop time of 0.248563 on 1 procs for 207 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.85159077 -515.85159077 -515.85159077 Force two-norm initial, final = 3.54105e-05 6.48703e-11 Force max component initial, final = 9.23235e-06 5.19074e-11 Final line search alpha, max atom move = 1 5.19074e-11 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21757 | 0.21757 | 0.21757 | 0.0 | 87.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069559 | 0.0069559 | 0.0069559 | 0.0 | 2.80 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.09 Other | | 0.02376 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9278 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9278 -515.85159 -515.85159 -0.0016031943 0.00050697311 -0.0012111214 -0.0041054345 -515.85159 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9278 -515.85159 -515.85159 -0.0016031943 0.00050697311 -0.0012111214 -0.0041054345 -515.85159 0 9300 -515.85159 -515.85159 1.4641722e-06 -4.4893399e-05 -0.00010571355 0.00015499946 -515.85159 0 9400 -515.85159 -515.85159 9.6351114e-08 7.3383486e-07 3.2291139e-07 -7.6769291e-07 -515.85159 0 9453 -515.85159 -515.85159 1.9011241e-09 1.8818488e-10 -2.5783966e-08 3.1299153e-08 -515.85159 0 Loop time of 0.20699 on 1 procs for 175 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851590744 -515.851590744 -515.851590744 Force two-norm initial, final = 1.76758e-05 3.65658e-11 Force max component initial, final = 4.60039e-06 2.47488e-11 Final line search alpha, max atom move = 1 2.47488e-11 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18136 | 0.18136 | 0.18136 | 0.0 | 87.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057368 | 0.0057368 | 0.0057368 | 0.0 | 2.77 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.10 Other | | 0.01965 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9453 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9453 -515.85159 -515.85159 -0.0017049612 0.00065451326 -0.0013508743 -0.0044185226 -515.85159 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9453 -515.85159 -515.85159 -0.0017049612 0.00065451326 -0.0013508743 -0.0044185226 -515.85159 0 9500 -515.85159 -515.85159 0.00030013204 0.0005369977 3.8603269e-05 0.00032479515 -515.85159 0 9546 -515.85159 -515.85159 1.4772062e-06 3.1502708e-06 -7.0919566e-07 1.9905436e-06 -515.85159 0 Loop time of 0.10512 on 1 procs for 93 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 = -515.851590738 -515.851590738 -515.851590738 Force two-norm initial, final = 1.77361e-05 5.86396e-09 Force max component initial, final = 4.63198e-06 2.49097e-09 Final line search alpha, max atom move = 1 2.49097e-09 Iterations, force evaluations = 93 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092439 | 0.092439 | 0.092439 | 0.0 | 87.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030007 | 0.0030007 | 0.0030007 | 0.0 | 2.85 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.10 Other | | 0.009554 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9546 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9546 -515.85159 -515.85159 -0.0018052848 0.00080521789 -0.001491322 -0.0047297501 -515.85159 0 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9546 -515.85159 -515.85159 -0.0018052848 0.00080521789 -0.001491322 -0.0047297501 -515.85159 0 9600 -515.85159 -515.85159 -5.487864e-06 -0.00043647752 0.00051457145 -9.4557525e-05 -515.85159 0 9700 -515.85159 -515.85159 -5.2545153e-08 -1.0829837e-07 8.7338014e-08 -1.366751e-07 -515.85159 0 9728 -515.85159 -515.85159 -7.0638439e-10 -8.561877e-10 1.0260918e-08 -1.1523884e-08 -515.85159 0 Loop time of 0.207817 on 1 procs for 182 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 = -515.851590752 -515.851590752 -515.851590752 Force two-norm initial, final = 1.78007e-05 1.67925e-11 Force max component initial, final = 4.66339e-06 9.11214e-12 Final line search alpha, max atom move = 1 9.11214e-12 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18252 | 0.18252 | 0.18252 | 0.0 | 87.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057352 | 0.0057352 | 0.0057352 | 0.0 | 2.76 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.10 Other | | 0.01932 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9728 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9728 -515.85159 -515.85159 0.00091606304 -0.00041950977 0.00076278319 0.0024049157 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9728 -515.85159 -515.85159 0.00091606304 -0.00041950977 0.00076278319 0.0024049157 -515.85159 0 9797 -515.85159 -515.85159 -1.890149e-05 -1.2134529e-05 -1.2459439e-05 -3.21105e-05 -515.85159 0 Loop time of 0.0895069 on 1 procs for 69 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 = -515.851590743 -515.851590743 -515.851590743 Force two-norm initial, final = 8.90941e-06 7.24347e-08 Force max component initial, final = 2.33573e-06 2.53903e-08 Final line search alpha, max atom move = 1 2.53903e-08 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077981 | 0.077981 | 0.077981 | 0.0 | 87.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025032 | 0.0025032 | 0.0025032 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.10 Other | | 0.008929 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9797 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9797 -515.85159 -515.85159 0.00087171238 -0.00039475478 0.00071537237 0.0022945196 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9797 -515.85159 -515.85159 0.00087171238 -0.00039475478 0.00071537237 0.0022945196 -515.85159 0 9800 -515.85159 -515.85159 -0.00010097252 0.0041308781 -0.0072061586 0.0027723629 -515.85159 0 9900 -515.85159 -515.85159 3.5721244e-06 3.9274208e-06 4.2095161e-06 2.5794365e-06 -515.85159 0 9929 -515.85159 -515.85159 -7.2570577e-08 -5.2133243e-07 -1.0004139e-06 1.3040346e-06 -515.85159 0 Loop time of 0.157399 on 1 procs for 132 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 = -515.851590738 -515.851590738 -515.851590738 Force two-norm initial, final = 8.88632e-06 1.37005e-09 Force max component initial, final = 2.34002e-06 1.03112e-09 Final line search alpha, max atom move = 1 1.03112e-09 Iterations, force evaluations = 132 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13802 | 0.13802 | 0.13802 | 0.0 | 87.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043104 | 0.0043104 | 0.0043104 | 0.0 | 2.74 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.03 Modify | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.11 Other | | 0.01486 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9929 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9929 -515.85159 -515.85159 0.00086509155 -0.0003462529 0.00069189022 0.0022496373 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9929 -515.85159 -515.85159 0.00086509155 -0.0003462529 0.00069189022 0.0022496373 -515.85159 0 10000 -515.85159 -515.85159 1.2170126e-06 -9.4316607e-06 -3.9871457e-06 1.7069844e-05 -515.85159 0 10100 -515.85159 -515.85159 -4.9516602e-09 -1.564303e-09 -1.3068418e-08 -2.2225991e-10 -515.85159 0 10102 -515.85159 -515.85159 -2.5562153e-08 4.6798088e-08 -3.6079284e-08 -8.7405264e-08 -515.85159 0 Loop time of 0.205544 on 1 procs for 173 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 = -515.851590738 -515.851590738 -515.851590738 Force two-norm initial, final = 8.87618e-06 8.37748e-11 Force max component initial, final = 2.31994e-06 6.91129e-11 Final line search alpha, max atom move = 1 6.91129e-11 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18026 | 0.18026 | 0.18026 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057147 | 0.0057147 | 0.0057147 | 0.0 | 2.78 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.10 Other | | 0.01933 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:13 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 ***********************************************************